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+\usepackage[version=4]{mhchem} + +\usepackage[normalem]{ulem} + +\definecolor{darkgreen}{RGB}{0, 180, 0} +\newcommand{\titou}[1]{\textcolor{purple}{#1}} +\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}} + + +\newcommand{\mc}{\multicolumn} +\newcommand{\mr}{\multirow} + +% energies +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EexCI}{E_\text{exCI}} +\newcommand{\EsCI}{E_\text{sCI}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\PsisCI}{\Psi_\text{sCI}} +\newcommand{\Ndet}{N_\text{det}} + +\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \rightarrow #6)$} + +% methods +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\ADC}[1]{ADC(#1)} +\newcommand{\CC}[1]{CC#1} +\newcommand{\CCSD}{CCSD} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CCSDTQP}{CCSDTQP} +\newcommand{\CI}{CI} +\newcommand{\sCI}{sCI} +\newcommand{\exCI}{exCI} +\newcommand{\FCI}{FCI} + +% basis +\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} +\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} +\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} +\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} +\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} +\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} +\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z} +\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} + +% units +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} + +% greek shortcut +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} + +\newcommand{\SI}{Supporting Information} + +\renewcommand\floatpagefraction{.99} +\renewcommand\topfraction{.99} +\renewcommand\bottomfraction{.99} +\renewcommand\textfraction{.01} + +% addresses +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France} +\newcommand{\CEISAM}{Laboratoire CEISAM - UMR CNRS 6230, Universit\'e de Nantes, 2 Rue de la Houssini\`ere, BP 92208, 44322 Nantes Cedex 3, France} + +\title{A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks} + +\author{Pierre-Fran{\c c}ois Loos} + \email{loos@irsamc.ups-tlse.fr} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Anthony Scemama} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Aymeric Blondel} + \affiliation[UN, Nantes]{\CEISAM} +\author{Yann Garniron} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Michel Caffarel} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Denis Jacquemin} + \email{Denis.Jacquemin@univ-nantes.fr} + \affiliation[UN, Nantes]{\CEISAM} + + +\begin{document} +\begin{abstract} +Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to {\CCSDTQP}) and selected configuration interaction ({\sCI}) calculations (up to several millions of +determinants) for 17 small compounds (water, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, +formamide, ketene, nitrosomethane and the smallest streptocyanine). By systematically increasing the order of the CC expansion, the number of determinants in the CI expansion as well as the size of the one-electron basis set, +we have been able to reach near full CI (FCI) quality transition energies, with an estimated deviation as small as $\pm 0.03$ eV. These calculations are carried out on {\CC{3}}/{\AVTZ} geometries, using a series of increasingly +large atomic basis sets systematically including diffuse functions. In this way, we define a list of 106 transition energies for states of various characters (valence, Rydberg, $n \rightarrow \pis$, $\pi \rightarrow \pis$, singlet, triplet, etc.) +to be used as references for further calculations. Benchmark transition energies are provided at the {\AVTZ} level as well as with additional basis set corrections, in order to obtain results close to the complete basis set limit. +These reference data are used to benchmark a series of eleven excited-state wave function methods accounting for double and triple contributions, namely {\ADC{2}}, {\ADC{3}}, CIS(D), {\CC{2}}, STEOM-CCSD, {\CCSD}, +CCSDR(3), CCSDT-3, {\CC{3}}, {\CCSDT} and {\CCSDTQ}. It turns out that {\CCSDTQ} yields a negligible difference with the extrapolated {\CI} values with a mean absolute error as small as \IneV{0.01}, whereas the +coupled cluster approaches including iterative triples are also very accurate (mean absolute error: \IneV{0.03}). Consequently, CCSDT-3 and {\CC{3}} can be used to define reliable benchmarks, whereas this does not +hold for {\ADC{3}} that delivers quite large errors for this set of small compounds, with a clear trend to overcorrect the {\ADC{2}} values. +\end{abstract} +\clearpage + +% +% I. Introduction +% +\section{Introduction} + +Defining an effective method reliably providing accurate excited-state energies and properties remains a major challenge in theoretical chemistry. For practical applications, the most popular approaches are the complete active +space self-consistent field ({\CASSCF}) and the time-dependent density functional theory ({\TDDFT}) methods for systems dominated by static and dynamic electron correlation effects, respectively. When these schemes are +not sufficiently accurate, one often uses merthods including second-order perturbative corrections. For {\CASSCF}, a natural choice is {\CASPT}, \cite{And90} but this method rapidly becomes impractical for large compounds. +If a single-reference method is sufficient, the most popular second-order approaches are probably the second-order algebraic diagrammatic construction, {\ADC{2}}, \cite{Dre15} and the second-order coupled cluster, {\CC{2}}, +methods, \cite{Chr95,Hat00} that both offer an attractive $\order*{N^5}$ scaling (where $N$ is the number of basis functions) allowing applications up to systems comprising ca.~100 atoms. Compared to {\TDDFT}, these +approaches have the indisputable advantage of being free of the choice of a specific exchange-correlation functional. Using {\ADC{2}} or {\CC{2}} generally provides more systematic errors with respect to reference values than +TD-DFT, although the improvements in terms of error magnitude are often rather moderate (at least for valence singlet states). \cite{Win13,Jac15b,Oru16} Importantly, both {\ADC{$n$}} and {\CC{$n$}} offer a systematic pathway +for improvement via an increase of the expansion order $n$. For example, using {\CCSD}, {\CCSDT}, {\CCSDTQ}, etc., allows to check the quality of the obtained estimates. However, in practice, one can only contemplate such +systematic approach and the ultimate choice of a method for excited-state calculations is often guided by previous benchmarks. These benchmark studies are either performed using experimental or theoretical reference values. +While the former approach allows in principle to rely on an almost infinite pool of reference data, most measurements are performed in solution and provide absorption bands that can be compared to theory only with the use of +extra approximations for modeling environmental and vibronic effects. Consequently, it is easier to use first-principle reference values as benchmarks, as they allow to assess theoretical methods more consistently (vertical values, +same geometries, no environmental effects, etc). This is well illustrated by the recent contribution of Schwabe and Goerigk, \cite{Sch17} who decided to compute third-order response CC ({\CC{3}})\cite{Chr95b,Koc97} reference +values instead of using the previously collected experimental values for the test set originally proposed by Gordon's group. \cite{Lea12} + +Whilst many benchmark sets have been proposed for excited states, \cite{Par02,Die04b,Gri04b,Rhe07,Pea08,Jac08b,Jac09c,Goe09,Car10,Lea12,Jac12d,Win13,Jac15b,Hoy16} the most praised database of theoretical excited +state energies is undoubtedly the one set up by Thiel and his co-workers. In 2008, they proposed a large set of theoretical best estimates (TBE) for 28 small and medium CNOH organic compounds. \cite{Sch08} +More precisely, using some literature values but mainly their own {\CC{3}}/TZVP and {\CASPT}/TZVP results computed on MP2/6-31G(d) geometries, these authors determined 104 singlet and 63 triplet reference +excitation energies. The same group soon proposed {\AVTZ} TBE for the same set of compounds, \cite{Sil10b,Sil10c} though some {\CC{3}}/{\AVTZ} reference values were estimated by a basis set extrapolation technique. +In their conclusion, they stated that they ``\emph{expect this benchmark set to be useful for validation and development purposes, and anticipate future improvements and extensions of this set through further +high-level calculations}''.\cite{Sch08} The first prediction was soon realized. Indeed, both the TZVP and {\AVTZ} TBE were applied to benchmark various computationally-effective methods, including semi-empirical approaches, +\cite{Sil10,Dom13,Voi14} {\TDDFT}, \cite{Sil08,Goe09,Jac09c,Roh09,Jac10c,Jac10g,Mar11,Jac11a,Hui11,Del11,Tra11,Pev12,Mai16} the second-order polarization propagator approximation (SOPPA), \cite{Sau15} {\ADC{2}}, +\cite{Har14} the random phase approximation (RPA), \cite{Yan14b} as well as several {\CC{}} variants. \cite{Sau09,Pie15,Taj16,Ris17,Dut18} In contrast, even a decade after the original work appeared, the progresses aiming at +improving and/or extending Thiel's set have been much less numerous. To the best of our knowledge, these extensions are limited to the more compact TZVP basis set. \cite{Wat13,Har14,Kan14} +This diffuse-less basis set offers clear computational advantages and avoids some state mixing. However, it has a clear tendency to overestimate transition energies, especially for Rydberg states, and it makes comparisons +between methods more difficult as basis set dependencies are significantly different in wave function-based and density-based methods. \cite{Lau15} + +Let us now briefly review these efforts. In 2013, Watson \emph{et al.}~obtained with the TZVP basis set and {\CCSDT}-3 --- a method employing an iterative approximation of the triples --- transition energies very similar to the {\CC{3}} values. \cite{Wat13} +In 2014, Dreuw and co-workers performed {\ADC{3}} calculations on Thiel's set and concluded that \emph{``based on the quality of the existing benchmark set it is practically not possible to judge whether {\ADC{3}} or {\CC{3}} is more accurate''}. +The same year, Kannar and Szalay, revisited Thiel's set and proposed {\CCSDT}/TZVP reference energies for 17 singlet states of six molecules, \cite{Kan14} which are, to the best of our knowledge, the highest-level values reported to date. +However, it remains difficult to know if these {\CCSDT} transition energies are significantly more accurate than their {\CC{3}} or {\ADC{3}} counterparts. Indeed, for the $\pi \rightarrow \pis$ valence singlet excited state of ethylene, the {\CC{3}}/TZVP, +{\CCSDT}/TZVP and {\CCSDTQ}/TZVP estimates of \IneV{$8.37$}, \IneV{$8.38$}, and \IneV{$8.36$} (respectively) are nearly identical. \cite{Kan14} + +Herein, we propose to continue the quest for ultra-accurate excited-state reference energies. First, although this prevents direct comparisons with previously-published data, we decided to use more accurate {\CC{3}}/{\AVTZ} +geometries for all the compounds considered here. Second, we employ only diffuse-containing Dunning basis sets to be reasonably close from the complete basis set limit. Third, we climb the mountain via two faces following: +i) the {\CC{}} route (up to the highest computationally possible order), and ii) the configuration interaction ({\CI}) route with the help of selected {\CI} ({\sCI}) methods. These two approaches allow us to assess reliably the gap +from the full CI ({\FCI}) result. Fourth, in order not to limit our investigation to vertical absorption, we also report, in a few cases, fluorescence energies. Of course, such extreme choices impose drastic restrictions on the size of +the molecules one can treat with such approaches. However, we claim here that they allow to estimate the {\FCI} result within ca.~\IneV{$\pm0.03$} for most excited states. + +% +% II. Computational Details +% +\section{Computational Details} +\label{sec-met} + +\subsection{Geometries} + +All geometries are obtained at the {\CC{3}}/{\AVTZ} level without applying the frozen core approximation. These geometries are available in the {\SI} (SI). While several structures are extracted from Ref.~\citenum{Bud17} +(acetylene, diazomethane, ethylene, formaldehyde, ketene, nitrosomethane, thioformaldehyde and streptocyanine-C1) , additional optimizations are performed here following the same protocol as in that earlier work. +First, we optimize the structures and compute the vibrational spectra at the CCSD/def2-TZVPP level \cite{Pur82} with Gaussian16. \cite{Gaussian16} These calculations confirm the minima nature of the obtained +geometries. \cite{zzz-tou-1} We then re-optimize the structures at the {\CC{3}}/{\AVTZ} level \cite{Chr95b,Koc97} using Dalton \cite{dalton} and/or CFOUR, \cite{cfour} depending on the size and symmetry of the molecule. +CFOUR advantageously provides analytical CC3 gradients for ground-state structures. For the CCSD calculations, the energy and geometry convergence thresholds are systematically tightened to \InAU{$10^{-10}$--$10^{-11}$}~for the +SCF energy, \InAU{$10^{-8}$--$10^{-9}$}~for the {\CCSD} energy, and \InAU{$10^{-7}$--$10^{-8}$}~for the {\EOMCCSD} energy in the case of excited-state optimizations (when required). To check that the structures correspond +to genuine minima, the (EOM-){\CCSD} gradients are differentiated numerically to obtain the vibrational frequencies. The {\CC{3}} optimizations are performed with the default convergence thresholds of Dalton or CFOUR +without applying the frozen core approximation. + +\subsection{Coupled Cluster calculations} + +Unless otherwise stated, the {\CC{}} transition energies \cite{Kal04} are computed in the frozen-core approximation (large cores for \ce{Cl} and \ce{S}). We use several codes to achieve our objectives, namely CFOUR,\cite{cfour} +Dalton,\cite{dalton} Gaussian16,\cite{Gaussian16} Orca,\cite{Nee12} MRCC,\cite{Rol13,mrcc} and Q-Chem. \cite{Sha15} Globally, we use CFOUR for both CCSDT-3 \cite{Wat96,Pro10} and CCSDT \cite{Nog87} calculations, +Dalton to perform the CIS(D),\cite{Hea95} {\CC{2}}, \cite{Chr95,Hat00} {\CCSD},\cite{Pur82} CCSDR(3), \cite{Chr96b} and CC3 \cite{Chr95b,Koc97} calculations, Gaussian for the CIS(D) \cite{Hea95} and {\CCSD}, \cite{Pur82} +Orca for the similarity-transformed EOM-CCSD (STEOM-CCSD)\cite{Noo97,Dut18} calculations, Q-Chem for {\ADC{2}} and {\ADC{3}} calculations, and MRCC for the {\CCSDT}, \cite{Nog87} CCSDTQ, \cite{Kuc91} (and higher) +calculations. As we mainly report transition energies, it it worth noting that the linear-response (LR) and equation-of-motion (EOM) formalisms provide identical results. Nevertheless, the oscillator strengths characterizing the excited +states are obtained at the (LR) {\CC{3}} level with Dalton. Default program setting are generally applied, or when modified they are tightened. For the STEOM-CCSD calculations which relies on natural transition orbitals, +it was checked that each state is characterized by an active character percentage of 98\%\ or larger (states not matching this criterion are not reported). Nevertheless, the obtained results do slightly depend on the number of +states included in the calculations, and we found typical variations of $\pm$\IneV{0.01--0.05}. For all calculations, we use the well-known Dunning's \emph{aug}-cc-pVXZ (X $=$ D, T, Q and 5) atomic basis sets, as well as some +doubly- and triply-augmented basis sets of the same series (d-\emph{aug}-cc-pVXZ and t-\emph{aug}-cc-pVXZ). + +\subsection{Selected Configuration Interaction methods} + +Alternatively to {\CC{}}, we also compute transition energies using a selected {\CI} ({\sCI}) approach, an idea that goes back to 1969 in the pioneering works of Bender and Davidson, \cite{Ben69} and Whitten and Hackmeyer. \cite{Whi69} +Recently, sCI methods have demonstrated their ability to reach near FCI quality energies for small organic and transition metal-containing molecules. \cite{Gin13,Caf14,Gin15,Gar17,Caf16,Hol16,Sha17,Hol17,Chi18,Sce18} +To avoid the exponential increase of the size of the {\CI} expansion, we employ the {\sCI} algorithm CIPSI \cite{Hur73,Eva83,Gin13} (Configuration Interaction using a Perturbative Selection made Iteratively) to retain only the +energetically-relevant determinants. To do so, the CIPSI algorithm uses a second-order energetic criterion to select perturbatively determinants in the {\FCI} space. \cite{Gin13,Gin15,Caf16,Sce18} We refer the interested readers to +Ref.~\citenum{Sce18} for more details about the general philosophy of {\sCI} methods. + +In order to treat the electronic states of a given spin manifold on equal footing, a common set of determinants is used for all states. Moreover, to speed up convergence to the {\FCI} limit, a common set of natural orbitals issued +from a preliminary (smaller) {\sCI} calculation is employed. For a given basis set, the {\FCI} limit has been reached by the method recently proposed by Holmes, Umrigar and Sharma \cite{Hol17} in the context of the (selected) +heat-bath {\CI} method. \cite{Hol16,Sha17,Hol17,Chie18} This method has been shown to be robust even for challenging chemical situations. \cite{Sce18,Chi18} In order to obtain {\FCI} results, we linearly extrapolate the {\sCI} +energy $\EsCI$ as a function of $\EPT$, which is an estimate of the truncation error in the {\sCI} algorithm, i.e., $\EPT \approx \EFCI-\EsCI$. When $\EPT = 0$, the {\FCI} limit has effectively been reached. +Here, $\EPT$ is efficiently evaluated with a recently-proposed hybrid stochastic-deterministic algorithm. \cite{Gar17b} In practice, the extrapolation is based on the two largest sCI wave functions, i.e., we perform a two-point +extrapolation. Estimating the extrapolation error is a complicated task with no well-defined method to do so. In practice, we have observed that this extrapolation procedure is robust and provides FCI estimates within \IneV{$\pm 0.02$}. +When the convergence to the FCI limit is too slow to provide reliable estimates, the number of significant digits reported has been reduced accordingly. From herein, the extrapolated {\FCI} results are simply labeled {\exCI}. +All the {\sCI} calculations are performed with the electronic structure software \textsc{quantum package}, developed in Toulouse and freely available. \cite{QP} + +% +% III. Results & Discussion +% +\section{Results and Discussion} +\label{sec-res} + +In the discussion below, we first discuss specific molecules of increasing size and compare the results obtained with {\exCI} and {\CC{}} approaches, starting with the {\CC{3}} method for the latter. +We next define two series of TBE, one at the frozen-core {\AVTZ} level, and one close to complete basis set limit by applying corrections for frozen-core and basis set effects. +We finally assess the performances of several popular wave function methods using the former benchmark as reference. In the following, we considered the {\exCI} values as benchmarks, except when noted. + +\subsection{Water, ammonia and hydrogen chloride} + +\begin{sidewaystable}[htp] +\caption{\small Vertical transition energies for the three lowest singlet and three lowest triplet excited states of water (top), the four lowest singlet and the lowest triplet states of +ammonia (center), and the lowest singlet state of hydrogen chloride (bottom). All states of water and ammonia have a Rydberg character, whereas the lowest state of hydrogen chloride +is a charge-transfer state. All values are in eV.} +\label{Table-1} + \begin{small} +\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.7cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.7cm}|p{.6cm}p{1.1cm}p{.7cm}|p{.7cm}p{.7cm}p{.7cm}} +\hline + \multicolumn{16}{c}{Water}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Th.$^b$ & Th.$^c$\\ +\hline +$^1B_1 (n \rightarrow 3s)$ &7.51&7.50&7.53&7.53&7.53 &7.60&7.59&7.62&7.62 &7.65 &7.64 &7.68 &7.41 &7.81&7.57\\% +$^1A_2 (n \rightarrow 3p)$ &9.29&9.28&9.31&9.32&9.32 &9.38&9.37&9.40&9.41 &9.43 &9.41 &9.46 &9.20 &9.30&9.33\\% +$^1A_1 (n \rightarrow 3s)$ &9.92&9.90&9.94&9.94&9.94 &9.97&9.95&9.98&9.99 &10.00 &9.98 &10.02 &9.67 &9.91&9.91\\% +$^3B_1 (n \rightarrow 3s)$ &7.13&7.11&7.14&7.14&7.14 &7.23&7.22&7.24&7.25 &7.28 &7.26 &7.30 &7.20 &7.42&7.21\\% +$^3A_2 (n \rightarrow 3p)$ &9.12&9.11&9.14&9.14&9.14 &9.22&9.20&9.23&9.24 &9.26 &9.25 &9.28 &8.90 &9.42&9.19\\% +$^3A_1 (n \rightarrow 3s)$ &9.47&9.45&9.48&9.49&9.49 &9.52&9.50&9.53&9.54 &9.56 &9.54 &9.58 &9.46 &9.78&9.50\\% +\hline + \multicolumn{16}{c}{Ammonia}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^d$ & Exp.$^e$ & Th.$^f$\\ +\hline +$^1A_2 (n \rightarrow 3s)$ &6.46 &6.46 & 6.48 &6.48&6.48 &6.57&6.57&6.59 &6.59 &6.61&6.61&6.64 &6.38&6.39 &6.48\\ +$^1E (n \rightarrow 3p)$ &8.06 &8.06 &8.08 &8.08&8.08 &8.15&8.14& &8.16 &8.18&8.17&8.22 &7.90&7.93 &8.02\\ +$^1A_1 (n \rightarrow 3p)$ &9.66 &9.66 &9.68 &9.68&9.68 &9.32&9.31& &9.33 &9.11&9.10&9.14 &8.14&8.26 &8.50\\ +$^1A_2 (n \rightarrow 4s)$ &10.40&10.39&10.41&10.41&10.41 &9.95&9.94& &9.96 &9.77&9.77& & & &9.03\\ +$^3A_2 (n \rightarrow 3s)$ &6.18 &6.18 &6.19 &6.19&6.19 &6.29&6.29&6.30 &6.31 &6.33&6.33&6.35 &\emph{6.02}$^g$ & &\\ +\hline + \multicolumn{16}{c}{Hydrogen chloride}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{1}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Th.$^h$\\ +\hline +$^1 \Pi (\mathrm{CT})$ &7.82&7.81&7.82&7.82 &7.82 &7.84&7.83&7.84 &7.84 &7.89&7.88$^i$ &7.88 &8.23\\ +\hline + \end{tabular} + \end{small} +\begin{flushleft} +\begin{footnotesize} +$^a${Energy loss experiment from Ref.~\citenum{Ral13};} +$^b${MRCI+Q/{\AVTZ} calculations from Ref.~\citenum{Cai00c};} +$^c${MRCC/{\AVTZ} calculations from Ref.~\citenum{Li06b};} +$^d${Electron impact experiment from Ref.~\citenum{Ske65};} +$^e${Electron impact experiment from Ref.~\citenum{Har71};} +$^f${EOM-CCSDç($\tilde{T}$)/{\AVTZ} with extra \emph{diffuse} calculations from Ref.~\citenum{Bar97};} +$^g${Deduced from the \IneV{$6.38$} value of the $^1A_2 (n \rightarrow 3s)$ state and the \IneV{$-0.36$} shift reported for the 0-0 energies compared +to the corresponding singlet state in Ref.~\citenum{Ben91}, a splitting consistent with an earlier estimate of \IneV{$-0.39$} given in Ref.~\citenum{Abu84};} +$^h${CC2/cc-pVTZ from Ref.~\citenum{Pea08};} +$^i${The {\CCSDTQ}/{\AVQZ} value is \IneV{7.88} as well.} +\end{footnotesize} +\end{flushleft} +\end{sidewaystable} + +Due to its small size and ubiquitous role in life, water is often used as a test case for Rydberg excitations. Indeed, it is part of Head-Gordon's \cite{Rhe07}, Gordon's \cite{Lea12} and Truhlar-Galiardi's \cite{Hoy16} datasets of +compounds, and it has been investigated at many levels of theory. \cite{Cai00c,Li06b,Rub08,Pal08} Our results are collected in Table \ref{Table-1}. With the {\AVDZ} basis, there is an nearly perfect agreement between the +{\exCI} values and the transition energies obtained with the two largest {\CC{}} expansions, namely {\CCSDTQ} and {\CCSDTQP}. Indeed, the largest discrepancy is as small as \IneV{$0.01$}, and it is therefore reasonable +to state that the {\FCI} limit has been reached with that specific basis set. Compared to the {\exCI} results, the {\CCSDT} values are systematically too low, with an average error of \IneV{$-0.03$}. The same trend of underestimation +is found with {\CC{3}}, though with smaller absolute deviations for all states. Unsurprisingly, for Rydberg states, increasing the basis set size has a significant impact, and it tends to increase the computed transition energies in +water. However, this effect is very similar for all methods listed in Table \ref{Table-1}. This means that, on the one hand, the tendency of {\CCSDT} to provide slightly too small transition energies pertains with both {\AVTZ} and +{\AVQZ}, and, on the other hand, that estimating the basis set effect with a ``cheap'' method is possible. Indeed, adding to the {\exCI}/{\AVDZ} energies, the difference between {\CC{3}}/{\AVQZ} and {\CC{3}}/{\AVDZ} results would +deliver estimates systematically within \IneV{$0.01$} of the actual {\exCI}/{\AVQZ} values. Such basis set extrapolation approach was already advocated for lower-order {\CC{}} expansions, \cite{Sil10b,Jac15a} and it is therefore +not surprising that it can be applied with refined models. As it can be seen in Table S1 in the {\SI}, further extension of the basis set or correlation of the $1s$ electron have small impacts, except for the Rydberg $^1A_1$ state. +Eventually, as evidenced by the data from the rightmost columns of Table \ref{Table-1}, the present estimates are in good agreement with previous MRCC values determined on the experimental geometry, \cite{Li06b} whereas +the experimental values offer qualitative comparisons only, for reasons discussed elsewhere. \cite{Ral13} We underline that some of the 2013 measurements reported in Table \ref{Table-1} significantly differ from previous electron +impact data, \cite{Chu75} that were used previously as reference, \cite{Lea12} with e.g., a \IneV{$0.2$} discrepancy between the two experiments for the lowest triplet state. + +Ammonia is also a prototype molecule for evaluating Rydberg excitations, and it was previously investigated at several levels of theory. \cite{Cha91b,Bar97,Rhe07,Sch17} As in the case of water, we note a nearly perfect match +between the {\CCSDTQ} and {\exCI} estimates with both the {\AVDZ} and {\AVTZ} atomic basis sets, indicating that the {\FCI} limit is reached. Both {\CC{3}} and {\CCSDT} are close to this limit, and the former model slightly +outperforms the latter. For ammonia, the basis set effects are particularly strong for the third and fourth singlet excited states but these basis set effects are nearly transferrable from one method to another. In fact, as hinted +by the large differences between the {\AVTZ} and {\AVQZ} results in Table \ref{Table-2}, these two high-lying states require the use of additional diffuse orbitals to attain convergence. The {\CC{3}}/{\TAVQZ} values of $8.60$ and +\IneV{$9.15$} (see Table S1 in the {\SI}), are close from the previous results of Bartlett and coworkers, \cite{Bar97} who also applied extra diffuse orbitals in their calculations relying on approximate triples (see the footnotes in +Table \ref{Table-1}). As in water, the experimental values do not provide sufficiently clear-cut results to ultimately decide which method is the most accurate. + +Hydrogen chloride was less frequently used in previous benchmarks, but is included in Tozer's set as an example of charge-transfer (CT) state. \cite{Pea08} Again, the results listed at the bottom of Table \ref{Table-1} +demonstrate a remarkable consistency between the various theories. Though large frozen cores are used during the calculations, this does not strongly impact the results, as can be deduced from the data of Table S1. +As expected, the absorption band corresponding to this CT state is very broad experimentally (starting at \IneV{$5.5$} and peaking at \IneV{$8.1$}), \cite{Hub79} making direct comparisons tricky. + +\subsection{Dinitrogen and carbon monoxide} + +\begin{sidewaystable}[htp] +\caption{\small Vertical transition energies of a selection of excited states of dinitrogen (top) and carbon monoxide (bottom). R indicates Rydberg states. All values are in eV.} +\label{Table-2} + \begin{small} +\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.7cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.7cm}|p{.6cm}p{1.1cm}p{.7cm}|p{.7cm}p{.7cm}p{.7cm}} +\hline + \multicolumn{16}{c}{Dinitrogen}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Exp.$^b$ & Th.$^c$\\ +\hline %DZ %TZ %QZ %REF +$^1\Pi_g (n \rightarrow \pis)$ &9.44 &9.41 & 9.41 &9.41 & 9.41 &9.34 &9.33 &9.32 &9.34 &9.33 &9.31 &9.34 &9.31 &9.31 &9.27 \\ +$^1\Sigma_u^- (\pi \rightarrow \pis)$ &10.06 &10.06& 10.06&10.05& 10.05 &9.88 &9.89 &9.88 &9.88 &9.87 &9.88 &9.92 &9.92 &9.92 &10.09 \\ +$^1\Delta_u (\pi \rightarrow \pis)$ &10.43 &10.44& 10.43&10.43& 10.43 &10.29&10.30 & &10.29 &10.27 &10.28 &10.31 &10.27 &10.27 &10.54 \\ +$^1\Sigma_g^+ (\Ryd)$ &13.23 &13.20& 13.18&13.18& 13.18 &13.01&13.00 & &12.98 &12.90 &12.89 &12.89 & &12.2 &12.20 \\ +$^1\Pi_u (\Ryd)$ &13.28 &13.17& 13.13&13.13& 13.12 &13.22&13.14 &13.09 &13.03 &13.17 & &13.1$^d$&12.78 &12.90 &12.84 \\ +$^1\Sigma_u^+ (\Ryd)$ &13.14 &13.13& 13.11&13.11& 13.11 &13.12&13.12 & &13.09 &13.09 &13.09 &13.2$^d$&12.96 &12.98 &12.82 \\ +$^1\Pi_u (\Ryd)$ &13.64 &13.59& 13.56&13.56& 13.56 &13.49&13.45 &13.42 &13.46 &13.42 &13.37 &13.7$^d$&13.10 &13.24 &13.61 \\ +$^3\Sigma_u^+ (\pi \rightarrow \pis)$ &7.67 &7.68& 7.69 &7.70 & 7.70 &7.68 &7.69 &7.70 &7.70 &7.71 &7.71 &7.74 &7.75 &7.75 &7.56 \\ +$^3\Pi_g (n \rightarrow \pis)$ &8.07 &8.06& 8.05 &8.05 & 8.05 &8.04 &8.03 &8.02 &8.01 &8.04 &8.04 &8.03 &8.04 &8.04 &8.05 \\ +$^3\Delta_u (\pi \rightarrow \pis)$ &8.97 &8.96& 8.96 &8.96 & 8.96 &8.87 &8.87 &8.87 &8.87 &8.87 &8.87 &8.88 &8.88 &8.88 &8.93 \\ +$^3\Sigma_u^- (\pi \rightarrow \pis)$ &9.78 &9.76& 9.75 &9.75& 9.75 &9.68 &9.68 &9.66 &9.66 &9.68 & &9.66 &9.67 &9.67 &9.86 \\ +\hline + \multicolumn{16}{c}{Carbon monoxide}\\ + & \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^e$ & Th.$^f$ & Th.$^g$\\ +\hline %DZ %TZ %QZ +$^1\Pi (n \rightarrow \pis)$ &8.57 &8.57 &8.56 &8.56& 8.57 &8.49 &8.49 &8.48& 8.49 &8.47 &8.48 & 8.50 &8.51 &8.54 &8.83 \\ +$^1\Sigma^- (\pi \rightarrow \pis)$ &10.12&10.06&10.06&10.06&10.05 &9.99 &9.94 & 9.93& 9.92 &9.99 &9.94 & 9.99 &9.88 &10.05 &9.97 \\ +$^1\Delta (\pi \rightarrow \pis)$ &10.23&10.18&10.17&10.17&10.16 &10.12&10.08& & 10.06 &10.12&10.07& 10.11 &10.23 &10.18 &10.00 \\ +$^1\Sigma^+ (\Ryd)$ &10.92&10.94&10.93&10.92& 10.94 &10.94&10.99& 10.98&10.95 &10.90&10.95& 10.96 &10.78 &10.98 & \\ +$^1\Sigma^+ (\Ryd)$ &11.48&11.52&11.51 &11.51& 11.52 &11.49&11.54&11.52 & 11.52 &11.46&11.51& 11.53 &11.40 & & \\ +$^1\Pi (\Ryd)$ &11.74&11.77&11.76 &11.75& 11.76 &11.69&11.74& & 11.72 &11.63&11.69& 11.70 &11.53 & & \\ +$^3\Pi (n \rightarrow \pis)$ &6.31 &6.30 &6.29 &6.28& 6.29 &6.30 &6.30 &6.28 & 6.28 &6.30 &6.30 & 6.29 &6.32 & &6.41 \\ +$^3\Sigma^+ (\pi \rightarrow \pis)$ &8.45 &8.43 &8.44 &8.44& 8.46 &8.45 &8.42 & & 8.45 &8.48 &8.45 & 8.49 &8.51 & &8.39 \\ +$^3\Delta (\pi \rightarrow \pis)$ &9.37 &9.33 &9.34 &9.34& 9.33 &9.30 &9.26 & 9.26& 9.27 &9.31 &9.26 & 9.29 &9.36 & &9.23 \\ +$^3\Sigma^- (\pi \rightarrow \pis)$ &9.89 & & & & 9.83 &9.82 & & & 9.80 &9.82 & & 9.78 &9.88 & &9.60 \\ +$^3\Sigma^+ (\Ryd)$ &10.39&10.42&10.42&10.41&10.41 &10.45&10.50& & 10.47 &10.44&10.49& &10.4$^h$& & \\ +\hline + \end{tabular} + \end{small} +\begin{flushleft} +\begin{footnotesize} +$^a${Experimental vertical values given in Ref.~\citenum{Odd85} and computed from the spectroscopic constants of Ref.~\citenum{Hub79};} +$^b${Experimental vertical values given in Ref.~\citenum{Ben90} and computed from the spectroscopic constants of Ref.~\citenum{Hub79};} +$^c${MRCCSD/6-311G with one additional $d$ calculations from Ref.~\citenum{Ben90};} +$^d${\titou{{\CI} convergence too slow to provide reliable estimates};} +$^e${Experimental vertical values given in Ref.~\citenum{Nie80b} and computed from the spectroscopic constants of Ref.~\citenum{Hub79};} +$^f${CCSDT/PVTZ+ results from Ref.~\citenum{Kuc01};} +$^g${CASSCF(10,10)/cc-pVTZ results from Ref.~\citenum{Dor16};} +$^h${Only one digit reported for that state, see Ref.~\citenum{Nie80b}.} +\end{footnotesize} +\end{flushleft} +\end{sidewaystable} + +Dinitrogen is a simple diatomic compound for which the low-lying valence and Rydberg states have been investigated at several levels of theory. \cite{Odd85,Ben90,Kuc01,Pea08} With a numerical solution of the nuclear Schr{\"o}dinger equation, +it is possible to treat the experimental spectroscopic constants, \cite{Hub79} so as to obtain reliable vertical estimates, and this procedure was applied previously. \cite{Sta83,Odd85,Ben90} Whilst such approach is supposedly providing experimental +vertical excited-state energies with a ca.~\IneV{0.01} error only, it remains that significant excitation energy differences have been reported for the two lowest $^1\Pi_u$ states (see Table \ref{Table-2}). As in the previous cases, we find a remarkable +agreement between the {\CCSDTQ} and {\exCI} estimates for most cases in which both could be determined. The only exceptions are the two $^1\Pi_u$ states with the {\AVTZ} basis, but in these two cases, the {\CC{}} expansion is also +converging more slowly than usual, which is consistent with the relatively small degree of single excitation character in these two states (82.9 and 87.4\% according to {\CC{3}}). In contrast to water and ammonia, {\CCSDT} outperforms {\CC{3}} +with respective mean absolute deviation (MAD) compared to {\exCI} of \IneV{$0.02$} and \IneV{$0.04$}, when using the {\AVDZ} basis set. As it can be deduced from Table S2 in the {\SI}, the basis set corrections are negligible for all valence states, +but significant for some of the Rydberg states, especially, $^1\Sigma_g^+$ that requires two sets of diffuse orbitals to be reasonably close from the basis set limit. Applying {\CC{3}}/{\DAVPZ} corrections to the most accurate {\exCI} data, once +can determine TBE values (\emph{vide infra}) that deviate only by \IneV{$0.02$} on (absolute) average compared to the experimental estimates for the seven valence states of dinitrogen. Considering the expected inaccuracy of \IneV{$0.01$} +of the reference values, chemical accuracy is obviously reached without any experimental input. The deviations are about twice larger for the Rydberg states. Nevertheless, for the two $^1\Pi_u$ states, our TBE values, determined on the basis +of {\exCI}/{\AVTZ} are \IneV{$12.73$} and \IneV{$13.27$} (\emph{vide infra}). This indicates that for the lowest $^1\Pi_u$ state the estimate of Ref.~\citenum{Odd85} (\IneV{$12.78$}) is probably more accurate than the one of +Ref.~\citenum{Ben90} (\IneV{$12.90$}), whereas the opposite is likely true for the highest $^1\Pi_u$ state that was reported to be located at \IneV{$13.10$} and \IneV{$13.24$} in Refs.~\citenum{Odd85} and \citenum{Ben90}, respectively. +One could argue that reaching agreement between CI and CC is particularly challenging for these two states. However, performing the basis set extrapolation starting from the {\CCSDTQP}/{\AVDZ} results would yield similar TBE of \IneV{12.77} +and \IneV{$13.22$}. + +For the isoelectronic carbon monoxide, experimental vertical energies deduced from rovibronic data\cite{Hub79} using a numerical approach are available as well. \cite{Nie80b,Pea08} With the {\AVTZ} ({\AVQZ}) atomic basis set, the {\CCSDT} +and {\CC{3}} results are within \IneV{$0.02$} (\IneV{$0.03$}) and \IneV{$0.03$} (\IneV{$0.03$}) of the {\exCI} results, whereas the errors made by both {\CCSDTQ} and {\CCSDTQP} are again trifling. As for dinitrogen, all the valence states are +rather close from the basis set limit with {\AVTZ}, whereas larger basis sets are required for the Rydberg states (Table S2). By correcting the {\exCI}/{\AVQZ} ({\exCI}/{\AVTZ} for the highest triplet state) data with basis set effects determined +at the {\CC{3}}/{\DAVPZ} level, we obtain TBE values that can be compared to the experimental estimates. The computed MAD is \IneV{$0.05$}, the largest deviations being obtained for the $\Delta$ and $\Sigma^-$ excited states of both +spin symmetries. The agreement between theory and experiment is therefore very satisfying though slightly less impressive than for \ce{N2}. We note that the {\CC{3}}/{\AVTZ} \ce{C=O} bond length (\InAA{$1.134$}) is \InAA{0.006} larger than the +experimental $r_e$ value of \InAA{1.128},\cite{Hub79} whereas the discrepancy is twice smaller for dinitrogen: \InAA{$1.101$} for {\CC{3}}/{\AVTZ} compared to \InAA{$1.098$} experimentally. This might partially explained the larger deviations +noticed for carbon monoxide. + +\subsection{Acetylene and ethylene} + +Acetylene is the smallest conjugated organic molecule possessing stable low-lying excited-state structures, therefore allowing to investigate vertical fluorescence. This molecule has been the subject of previous investigations at the +{\CASPT},\cite{Mal98} {\CCSD},\cite{Zyu03} and MR-AQCC\cite{Ven03} levels. Our results are collected in Table \ref{Table-3}. With the double-$\zeta$ basis set, the differences between the {\CC{3}}, {\CCSDT}, and {\CCSDTQ} results +are negligible, and the latter estimates are also systematically within \IneV{$0.02$} of the {\exCI} results. In contrast to water and ammonia, both {\CC{3}} and {\CCSDT} provide similar accuracies compared to higher levels of theory. +As expected, for valence states, going from double- to triple-$\zeta$ basis set tends to slightly decrease the computed energies (except for the lowest triplet). Nonetheless, as with the smaller basis set, the same near-perfect +methodological match pertains with {\AVTZ}. Estimating the {\exCI}/{\AVTZ} results from the {\exCI}/{\AVDZ} values and {\CC{3}} basis set effects would yield estimates with absolute errors of \IneV{$0.00--0.02$}. One also notice that +the {\exCI}/{\AVTZ} values are all extremely close to the previous MR-AQCC estimates, whereas the published {\CASPT} values appear to be too low. This underestimating trend of standard {\CASPT} was reported before for other +molecules.\cite{Ang05b,Sen11} Because using a larger basis set than {\AVTZ} has an almost negligible impact on all states (see Table S3), we claim that our theoretical vertical energy estimates are probably more trustworthy for further +benchmarks than the available experimental values. + +\begin{table}[htp] +\caption{\small Vertical (absorption) transition energies for the five lowest low-lying valence excited states of acetylene (top) and the three lowest singlet and triplet +excited states of ethylene (bottom). For acetylene, we also compare the vertical emission (denoted [F]) obtained from the lowest \emph{trans} and \emph{cis} +isomers. All values are in eV.} +\label{Table-3} + \begin{small} +\begin{tabular}{l|cccc|ccc|ccc} +\hline + \multicolumn{11}{c}{Acetylene}\\ + & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp.$^a$ & Th.$^b$ & Th.$^c$ \\ +\hline +$^1\Sigma_u^- (\pi \rightarrow \pis)$ &7.21&7.21&7.21&7.20 &7.09&7.09&7.10 &7.1&6.96&7.10\\ +$^1\Delta_u (\pi \rightarrow \pis)$ &7.51&7.52&7.52&7.51 &7.42&7.43&7.44 &7.2&7.30&7.43\\ +$^3\Sigma_u^+ (\pi \rightarrow \pis)$ &5.48&5.49&5.50&5.50 &5.50&5.51&5.53 &5.2&5.26&5.58\\ +$^3\Delta_u (\pi \rightarrow \pis)$ &6.46&6.46&6.46&6.46 &6.40&6.39&6.40 &6.0&6.20&6.41\\ +$^3\Sigma_u^- (\pi \rightarrow \pis)$ &7.13&7.14&7.14&7.14 &7.07& &7.08 &7.1&6.90&7.05\\ +$^1A_u [\mathrm{F}] (\pi \rightarrow \pis)$ &3.70&3.72&3.70&3.71 &3.64&3.66&3.64 &&\\ +$^1A_2 [\mathrm{F}] (\pi \rightarrow \pis)$ &3.92&3.94&3.93&3.93 &3.84&3.86&3.85 &&\\ +\hline + \multicolumn{11}{c}{Ethylene}\\ + & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp.$^d$ & Th.$^e$ \\ +\hline +$^1B_{3u} (\pi \rightarrow 3s)$ &7.29&7.29&7.30&7.31 &7.35&7.37&7.40 &7.11 &7.45\\ +$^1B_{1u} (\pi \rightarrow \pis)$ &7.94&7.94&7.93&7.93 &7.91&7.92&$^f$ &7.60 &8.00\\ +$^1B_{1g} (\pi \rightarrow 3p)$ &7.97&7.98&7.99&8.00 &8.03&8.04&8.07 &7.80 &8.06\\ +$^3B_{1u} (\pi \rightarrow \pis)$ &4.53&4.54&4.54&4.55 &4.53&4.53&4.54 &4.36 &4.55\\ +$^3B_{3u} (\pi \rightarrow 3s)$ &7.17&7.18&7.18&7.16 &7.24&7.25&$^f$ &6.98 &7.29\\ +$^3B_{1g} (\pi \rightarrow 3p)$ &7.93&7.94&7.94&7.93 &7.98&7.99&$^f$ &7.79 &8.02\\ +\hline + \end{tabular} + \end{small} +\begin{flushleft} +\begin{footnotesize} +$^a${Electron impact experiment from Ref.~\citenum{Dre87}. Note that the \IneV{7.1} value for the $\Sigma_u^-$ singlet and triplet states should be viewed as a tentative assignment;} +$^b${LS-CASPT2/\emph{aug}-ANO calculations from Ref.~\citenum{Mal98};} +$^c${MR-AQCC/{extrap.}~calculations from Ref.~\citenum{Ven03};} +$^d${Experimental values collected from various sources from Ref.~\citenum{Rob85b} (see discussions in Refs.~\citenum{Ser93,Sch08} and \citenum{Fel14});} +$^e${Best composite theory from Ref.~\citenum{Fel14}, close to {\FCI};} +$^f${{\CI} convergence too slow to provide reliable estimates.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Despite its small size, ethylene remains a challenging molecule and is included in many benchmark sets. \cite{Sch08,She09b,Car10,Lea12,Hoy16} The assignments of the experimental data has been the subject of countless works, +and we refer the interested readers to the discussions in Refs.~\citenum{Rob85b,Ser93,Sch08,Ang08,Fel14,Chie18}. On the theoretical side, the most complete and accurate investigation dedicated to the excited states of ethylene +is due to Davidson's group who performed refined {\CI} calculations. \cite{Fel14} They indeed obtained highly-accurate transition energies for ethylene, including for the valence yet challenging $^1B_{1u}$ state. From our data, collected +in Table \ref{Table-3}, one notices that the differences between {\exCI}/{\AVDZ} and {\CCSDTQ}/{\AVDZ} results are again trifling, the largest deviation being obtained for the $^3B_{3u} (\pi \rightarrow 3s)$ Rydberg state ($\Delta = 0.02$ eV). +In addition, given the nice agreement between {\CC{3}}, {\CCSDT} and {\exCI} values, one can directly compare our {\CC{3}}/{\AVPZ} results (Table S3) to the values of reported in Ref.~\citenum{Fel14}: a mean absolute +deviation (MAD) of \IneV{$0.03$} is obtained. The fact that our transition energies tend to be slightly smaller than Davidson's is likely due to geometrical effects. Indeed, our {\CC{3}}/{\AVTZ} \ce{C=C} distance is \InAA{1.3338}, i.e., + slightly longer than the best estimate provided in Davidson's work (\InAA{1.3305}). Recently, a stochastic heat-bath {\CI} (SHCI)/ANO-L-pVTZ work reported \IneV{$4.59$} and \IneV{$8.05$} values for the $^3B_{1u}$ and $^1B_{1u}$ states, + respectively, \cite{Chie18} and we also ascribe the differences with our results to the use of a MP2 geometry in Ref.~\citenum{Chie18}. Interestingly, these authors found quite large discrepancies between their SHCI and their {\CC{}} results. +Indeed, they reported CR-EOMCC(2,3)D estimates significantly larger than their SHCI results with \IneV{$+0.17$} and \IneV{$+0.20$} upshifts for the triplet and singlet states, respectively. +This highlights that only high-level {\CC{}} schemes are able to recover the {\exCI} (or SHCI) results for ethylene. + +\subsection{Formaldehyde, methanimine and thioformaldehyde} + +\begin{table}[htp] +\caption{\small Vertical (absorption) transition energies for various excited states of formaldehyde (top), methanimine (center), and thioformaldehyde (bottom). + All values are in eV.} +\label{Table-4} + \begin{small} +\begin{tabular}{l|cccc|ccc|ccc} +\hline + \multicolumn{11}{c}{Formaldehyde}\\ + & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp.$^a$ & Th.$^b$ & Th.$^c$ \\ +\hline +$^1A_2 (n \rightarrow \pis)$ &4.00&3.99&4.00&3.99 &3.97&3.95&3.98 &4.07 &3.98 &3.88 \\ +$^1B_2 (n \rightarrow 3s)$ &7.05&7.04&7.09&7.11 &7.18&7.16&7.23 &7.11 &7.12 &\\ +$^1B_2 (n \rightarrow 3p)$ &8.02&8.00&8.04&8.04 &8.07&8.07&8.13 &7.97 &7.94 &8.11\\ +$^1A_1 (n \rightarrow 3p)$ &8.08&8.07&8.12&8.12 &8.18&8.16&8.23 &8.14 &8.16 &\\ +$^1A_2 (n \rightarrow 3p)$ &8.65&8.63&8.68&8.65 &8.64&8.61&8.67 &8.37 &8.38 &\\ +$^1B_1 (\sigma \rightarrow \pis)$ &9.31&9.29&9.30&9.29 &9.19&9.17&9.22 & &9.32 &9.04\\ +$^1A_1 (\pi \rightarrow \pis)$ &9.59&9.59&9.54&9.53 &9.48&9.49&9.43 & &9.83 &9.29\\ +$^3A_2 (n \rightarrow \pis)$ &3.58&3.57&3.58&3.58 &3.57&3.56&3.58 &3.50 & &3.50\\ +$^3A_1 (\pi \rightarrow \pis)$ &6.09&6.08&6.09&6.10 &6.05&6.05&6.06 &5.86 & &5.87\\ +$^3B_2 (n \rightarrow 3s)$ &6.91&6.90&6.95&6.95 &7.03&7.02&7.06 &6.83 & &\\ +$^3B_2 (n \rightarrow 3p)$ &7.84&7.82&7.86&7.87 &7.92&7.90&7.94 &7.79 & &\\ +$^3A_1 (n \rightarrow 3p)$ &7.97&7.95&8.00&8.01 &8.08&8.06&8.10 &7.96 & &\\ +$^3B_1 (n \rightarrow 3d)$ &8.48&8.47&8.48&8.48 &8.41&8.40&8.42 & & &\\ +$^1A'' [\mathrm{F}] (n \rightarrow \pis)$ &2.87&2.84&2.86&2.86 &2.84&2.82&2.80 & & &\\ +\hline + \multicolumn{11}{c}{Methanimine}\\ + & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Th.$^d$ \\ +\hline +$^1A''(n \rightarrow \pis)$ &5.26&5.24& &5.25 &5.20&5.19&5.23 & 5.32\\ +$^3A'' (n \rightarrow \pis)$ &4.63&4.63& &4.63 &4.61&4.61&4.65 & \\ +\hline + \multicolumn{11}{c}{Thioformaldehyde}\\ + & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\ +State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp.$^a$ & Exp.$^e$ \\ +\hline +$^1A_2 (n \rightarrow \pis)$ &2.27&2.25&2.26&2.26 &2.23&2.21&2.22 & &2.03 &\\ +$^1B_2 (n \rightarrow 4s)$ &5.80&5.80&5.82&5.83 &5.91&5.89&5.96 &5.85 &5.84 &\\ +$^1A_1 (\pi \rightarrow \pis)$ &6.62&6.60&6.51&6.5$^f$ &6.48&6.47&6.4$^f$&6.2 &5.54 &\\ +$^3A_2 (n \rightarrow \pis)$ &1.97&1.96&1.96&1.97 &1.94&1.93&1.94 & &1.80 &\\ +$^3A_1 (\pi \rightarrow \pis)$ &3.43&3.43&3.44&3.45 &3.38&3.38&3.43 &3.28 & &\\ +$^3B_2 (n \rightarrow 4s)$ &5.64&5.63&5.65&5.66 &5.72&5.71&5.6$^f$ & & &\\ +$^1A_2 [\mathrm{F}] (n \rightarrow \pis)$ &2.00&2.00&1.98&1.98 &1.97&1.98&1.95 & & &\\ +\hline + \end{tabular} + \end{small} +\begin{flushleft} +\begin{footnotesize} +$^a${Various experimental sources, summarized in Ref.~\citenum{Rob85b};} +$^b${MR-AQCC-LRT calculations from Ref.~\citenum{Mul01};} +$^c${{\CC{3}}/{\AVQZ} calculations from Ref.~\citenum{Sch08};} +$^d${DMC results form Ref.~\citenum{Sch04e};} +$^e${0-0 energies collected in Ref.~\citenum{Pao84};} +$^f${{\CI} convergence too slow to provide reliable estimates.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Similarly to ethylene, formaldehyde is a very popular test molecule, \cite{For92b,Had93,Gwa95,Wib98,Wib02,Pea08,Sch08,She09b,Car10,Li11,Lea12,Hoy16} and stands as the prototype carbonyl dye with a low-lying +$n \rightarrow \pis$ transition. Nevertheless, even for this particular valence state, well-separated from higher-lying excited states, the choice of an experimental reference remains difficult. Indeed, values of \IneV{$3.94$},\cite{Pea08} +\IneV{$4.00$}, \cite{Had93,Car10,Hoy16} \IneV{$4.07$}, \cite{Gwa95,Lea12} and \IneV{$4.1$}, \cite{For92b,Wib98} have been used in previous theoretical benchmarks. In contrast to their oxygen cousin, both methanimine and +thioformaldehyde were the subject of much less attention by the theoretical community. The results obtained for these three molecules are collected in Table \ref{Table-4}. Considering all transitions listed in this Table, one obtains +a MAD of \IneV{$0.01$} between the {\CCSDTQ}/{\AVDZ} and {\exCI}/{\AVDZ} results, the largest discrepancies of \IneV{$0.03$} being observed for two states for which the difference between {\CCSDT} and {\CCSDTQ} is also large +(\IneV{$0.05$}). As in water, using the {\exCI}/{\AVDZ} values as reference, we found that {\CC{3}} delivers slightly more accurate transition energies (MAD of \IneV{$0.02$}, maximal deviation of \IneV{0.06}) than {\CCSDT} +(MAD of \IneV{0.03}, maximal deviation of \IneV{0.07}). By adding the difference between {\CC{3}}/{\AVTZ} and {\CC{3}}/{\AVDZ} results to the {\exCI}/{\AVDZ} values, \titou{we} obtain good estimates of the actual {\exCI}/{\AVTZ} +data, with a MAD of \IneV{$0.02$} for formaldehyde. Compared to the {\CC{3}}/{\AVQZ} results of Thiel, \cite{Sch08} the transition energies reported in Table \ref{Table-4} are slightly larger, which is probably due to the influence +of the ground-state geometry rather than basis set effects (see Table S4). Indeed, the carbonyl bond is significantly more contracted with {\CC{3}}/{\AVTZ} (\InAA{1.208}) than with MP2/6-31G(d) (\InAA{1.221}). In particular, for +the hallmark $n \rightarrow \pis$, our best estimate is {\IneV{$3.97$} (\emph{vide infra}), nicely matching a previous MR-AQCC value of \IneV{$3.98$}, \cite{Mul01} but significantly below the previous DMC/BLYP estimate of +\IneV{$4.24$}. \cite{Sch04e} The latter discrepancy is probably due to the use of both different structures and pseudo-potentials within DMC calculations. + +For methanimine and thioformaldehyde, the basis set effects are rather small for the states considered here (see Table S4) and the data reported in the present work are probably the most accurate vertical transition energies reported to date. +For the latter molecule, these vertical estimates are systematically larger than the known experimental 0-0 energies, \cite{Pao84} which is the expected trend. + +\subsection{Larger compounds} + +\begin{table}[htp] +\caption{\small Vertical (absorption) transition energies for various excited states of diazomethane (top) and ketene (bottom). All values are in eV.} +\label{Table-5} + \begin{footnotesize} +\begin{tabular}{ll|ccc|ccc|cc} +\hline + & & \multicolumn{3}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{2}{c}{Litt.}\\ +Molecule &State & {\CC{3}} & {\CCSDT} & {\exCI} & {\CC{3}} & {\CCSDT} & {\exCI}& Exp. & Theo. \\ +\hline +Acetaldehyde &$^1A'' (n \rightarrow \pis)$ &4.34&4.32&4.34& 4.31&4.29&4.31 & 4.27$^a$ &4.29$^b$ \\ + &$^3A'' (n \rightarrow \pis)$ &3.96&3.95&3.98& 3.95& &4.0$^c$ & 3.97$^a$ &3.97$^b$ \\ +\hline +Cyclopropene &$^1B_1 (\sigma \rightarrow \pis)$ &6.72&6.71&6.7$^c$&6.68&6.68&6.6$^c$& 6.45$^d$ & 6.89$^e$ \\ + &$^1B_2 (\pi \rightarrow \pis)$ &6.77&6.78&6.82& 6.73&6.75&6.7$^c$ & 7.00$^f$ & 7.11$^e$ \\ + &$^3B_2 (\pi \rightarrow \pis)$ &4.34&4.35&4.35& 4.34& &4.38 & 4.16$^f$ & 4.28$^g$ \\ + &$^3B_1 (\sigma \rightarrow \pis)$ &6.43&6.43&6.43& 6.40& &6.45 & & 6.40$^g$ \\ +\hline% +Diazomethane &$^1A_2 (\pi \rightarrow \pis)$ &3.10&3.10&3.09& 3.07&3.07&3.14 & 3.14$^h$ &3.21$^i$ \\ + &$^1B_1 (\pi \rightarrow 3s)$ &5.32&5.35&5.35& 5.45&5.48&5.54 & &5.33$^i$ \\ + &$^1A_1 (\pi \rightarrow \pis)$ &5.80&5.82&5.79& 5.84&5.86&5.90 & 5.9$^h$ &5.85$^i$ \\ + &$^3A_2 (\pi \rightarrow \pis)$ &2.84&2.84&2.81& 2.83&2.82&2.8$^c$ & &2.92$^j$ \\ + &$^3A_1 (\pi \rightarrow \pis)$ &4.05&4.04&4.03& 4.03&4.02&4.05 & &3.97$^j$ \\ + &$^3B_1 (\pi \rightarrow 3s)$ &5.17&5.20&5.18& 5.31&5.34&5.35 & & \\ + &$^3A_1 (\pi \rightarrow 3p)$ &6.83&6.83&6.81& 6.80& &6.82 & &7.02$^j$ \\ + &$^1A'' [\mathrm{F}] (\pi \rightarrow \pis)$ &0.68&0.67&0.65& 0.68&0.67&0.71 & & \\ +\hline +Formamide &$^1A'' (n \rightarrow \pis)$ &5.71& &5.77 & 5.66 & & &5.8$^k$ &5.63$^l$ \\ + &$^1A' (n \rightarrow 3s)$ &6.65&6.64& & 6.74 & & &6.35$^k$ &6.62$^l$ \\ + &$^1A' (\pi \rightarrow \pis)$$^m$ &7.63&7.62&7.66 & 7.62 & & &7.37$^k$ &7.22$^l$ \\ + &$^1A' (n \rightarrow 3p)$$^m$ &7.31&7.29& & 7.40 & & &7.73$^k$ &7.66$^l$ \\ + &$^3A'' (n \rightarrow \pis)$ &5.42& &5.42 & 5.38 & & &5.2$^k$ &5.34$^l$ \\ + &$^3A' (\pi \rightarrow \pis)$ &5.83&5.81&5.82 & 5.82 & & &$\sim$6$^k$ &5.74$^l$ \\ +\hline% +Ketene &$^1A_2 (\pi \rightarrow \pis)$ &3.89&3.88&3.84& 3.88&3.87&3.86 &3.7$^n$ &3.74$^o$ \\ + &$^1B_1 (n \rightarrow 3s)$ &5.83&5.86&5.88& 5.96&5.99&6.01 &5.86$^n$&5.82$^o$ \\ + &$^1A_2 (\pi \rightarrow 3p)$ &7.05&7.09&7.08& 7.16&7.20&7.18 & &7.00$^o$ \\ + &$^3A_2 (n \rightarrow \pis)$ &3.79&3.78&3.79& 3.78&3.78&3.77 &3.8$^p$ &3.62$^q$\\ + &$^3A_1 (\pi \rightarrow \pis)$ &5.62&5.61&5.64& 5.61&5.60&5.61 &5$^p$ &5.42$^q$\\ + &$^3B_1 (n \rightarrow 3s)$ &5.63&5.66&5.68& 5.76&5.80&5.79 &5.8$^p$ &5.69$^q$\\ + &$^3A_2 (\pi \rightarrow 3p)$ &7.01&7.05&7.07& 7.12&7.17&7.12 & & \\ + &$^1A''[\mathrm{F}] (\pi \rightarrow \pis)$ &1.00&0.99&0.96& 1.00&1.00&1.00 & & \\ +\hline +Nitrosomethane&$^1A'' (n \rightarrow \pis)$ &2.00&1.98&1.99& 1.96&1.95&2.0$^c$ &1.83$^r$&1.76$^s$\\ + &$^1A' (n,n \rightarrow \pis,\pis)$ &5.75&5.26&4.81& 5.76&5.29 &4.72 & &4.96$^s$\\ + &$^1A' (n \rightarrow 3s/3p)$ &6.20&6.19&6.29& 6.31&6.30&6.37 & &6.54$^s$\\ + &$^3A'' (n \rightarrow \pis)$ &1.13&1.12&1.15& 1.14&1.13&1.16 & &1.42$^t$\\ + &$^3A' (\pi \rightarrow \pis)$ &5.54&5.54&5.56& 5.51& &5.60 & &5.55$^t$\\ + &$^1A'' [\mathrm{F}] (n \rightarrow \pis)$ &1.70&1.69&1.70& 1.69& & & & \\ +\hline +Streptocyanine-C1&$^1B_2 (\pi \rightarrow \pis)$ &7.14&7.12&7.14& 7.13&7.11&7.1$^c$ & &7.16$^u$\\ + & $^3B_2 (\pi \rightarrow \pis)$ &5.48&5.47&5.47& 5.48&5.47&5.52 & & \\ +\hline + \end{tabular} + \end{footnotesize} +\begin{flushleft} +\begin{footnotesize} +$^a${Electron impact experiment from Ref.~\citenum{Wal87};} +$^b${NEVPT-PC from Ref.~\citenum{Ang05b};} +$^c${{\CI} convergence too slow to provide reliable estimates;} +$^d${Maximum in the gas UV from Ref.~\citenum{Rob69};} +$^e${CCSDT/TZVP from Ref.~\citenum{Kan14}; } +$^f${Electron impact experiment from Ref.~\citenum{Sau76};} +$^g${CC3/{\AVTZ} from Ref.~\citenum{Sil10c}; } +$^h${VUV maxima from Ref.~\citenum{McG71};} +$^i${{\CCSD}/6-311(3+,+)G(d) calculations from Ref.~\citenum{Fed07};} +$^j${MR-CC/DZP calculations from Ref.~\citenum{Rit89};} +$^k${EELS (singlet) and trapped electron (triplet) experiments from Ref.~\citenum{Gin97};} +$^l${$n$R-SI-CCSD(T) results from Ref.~\citenum{Li11}; } +$^m${Strong state mixing;} +$^n${Electron impact experiment from Ref.~\citenum{Fru76};} +$^o${CASPT2/6-311+G(d) results from Ref.~\citenum{Xia13};} +$^p${Electron impact experiment from Ref.~\citenum{Rob85b};} +$^q${STEOM-CCSD/Sad+//CCSD/Sad+ results from Ref.~\citenum{Noo03}.} +$^r${Maximum in the gas UV from Ref.~\citenum{Dix65};} +$^s${CASPT2/ANO results from Ref.~\citenum{Are06};} +$^t${CASSCF/cc-pVDZ results from Ref.~\citenum{Dol04};} +$^u${exCC3//MP2 result from Ref.~\citenum{Sen11}.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Let us now turn our attention to molecules that encompass three heavy (non-hydrogen) atoms. We have treated seven molecules of that family, and all were previously investigated at several levels of theory: acetaldehyde, +\cite{Had93,Gwa95,Wib98,Ang05b,Rei09,Car10,Hoy16,Jac17b} cyclopropene, \cite{Sch08,She09b,Sil10b,Sil10c,Coe13,Kan14} diazomethane, \cite{Rit89,Hab95,Fed07,Rei09} formamide, \cite{Ser96,Bes99,Sch08,Sil10b,Sil10c,Kan14} +ketene, \cite{Rit89,Sza96b,Noo03,Xia13} nitrosomethane, \cite{Lac00,Dol04,Dol04b,Are06} and the shortest streptocyanine.\cite{Sen11,Bar13,Bou14,Zhe14,Leg15} The results are collected in Table \ref{Table-5}. + +Experimentally, the lowest singlet and triplet $n \rightarrow \pis$ transitions of acetaldehyde are located \IneV{$0.3$--$0.4$} above their formaldehyde counterparts,\cite{Rob85b,Wal87} and this trend is accurately reproduced +by theory, which also delivers estimates very close to the NEVPT2 values given in Ref.~\citenum{Ang05b}. + +For cyclopropene, the lowest singlet $\sigma \rightarrow \pis$ and $\pi \rightarrow \pis$ are close from one another, and both {\CCSDT} and {\exCI} predict the former to be slightly more stabilized, which is consistent with the +large basis set {\CC{3}} results obtained previously by Thiel. \cite{Sil10c} + +For the isoelectronic diazomethane and ketene molecules, one notes, yet again, consistent results in Table \ref{Table-5} with, however, differences between the {\exCI}/{\AVTZ} and {\CCSDT}/{\AVTZ} results larger than \IneV{$0.05$} +for the two lowest singlet states of diazomethane. There is also a reasonable match between our data and previous theoretical results reported for these two molecules. \cite{Rit89,Noo03,Fed07,Xia13} The basis set effects are +significant for the Rydberg transitions, especially for the $\pi \rightarrow 3s$ states of diazomethane (Table S5). + +In formamide, we found strong state mixing between the lowest singlet valence and Rydberg states of $A'$ symmetry. This is consistent with the {\CCSDT}/TZVP analysis of Kannar and Szalay, \cite{Kan14} who reported, for example, +a larger oscillator strength for the lowest Rydberg state than for the $\pi \rightarrow \pis$ transition. This state-mixing problem pertains with {\AVTZ}, making unambiguous assignments impossible. We have decided to classify the three +lowest $^1A'$ transitions according to their dominant orbital character, which gives a picture consistent with the computed oscillator strengths (\emph{vide infra}) but yields state inversions compared to Thiel's and Szalay's assignments. +\cite{Sil10b,Kan14} Despite these uncertainties, we obtained transition energies for the Rydberg states that are much closer from experiment \cite{Gin97} as well as from previous multireference {\CC{}} estimates, \cite{Li11} than +the TZVP ones. \cite{Kan14} + +Nitrosomethane is an interesting test molecule for three reasons: i) it presents very low-lying $n \rightarrow \pis$ states of $A''$ symmetry, close to ca.~\IneV{$2.0$} (singlet) and \IneV{$1.2$} (triplet), amongst the smallest absorption +energies found in a compact molecule; \cite{Tar54} ii) it changes from an eclipsed to a staggered conformation of the methyl group when going from the ground to the lowest singlet state; \cite{Ern78,Gor79b,Dol04} iii) the lowest-lying +singlet $A'$ state corresponds to an almost pure double excitation of $(n,n) \rightarrow (\pis,\pis)$ nature. \cite{Are06} Indeed, {\CC{3}} returns a $2.5$\%\ single excitation character only for this second transition, to be compared to +more than $80$\%\ (and generally more than $90$\%) in all other states treated in this work (\emph{vide infra}). For example, the notoriously difficult $A_g$ dark state of butadiene has a $72.8$\%\ single character. \cite{Sch08} +For the $A''$ state of nitrosomethane, {\CC{3}}, {\CCSDT} and {\exCI} yield similar results, and the corresponding transition energies are slightly larger than previous {\CASPT} estimates. \cite{Are06} In contrast, the {\CC{}} approaches +are expectedly far from the spot for the $(n,n) \rightarrow (\pis,\pis)$ transition: they yield values significantly blue shifted and large discrepancies between the {\CC{3}} and {\CCSDT} values are found. For this particular state, it is not surprising +that the {\exCI} results is indeed closer to the {\CASPT} value, \cite{Are06} as modeling double excitations with single-reference {\CC{}} models is certainly not the most effective choice. + +Finally for the shortest model cyanine, a molecule known to be difficult to treat with {\TDDFT}, \cite{Leg15} all the theoretical results given in Table \ref{Table-5} closely match each other for both the singlet and triplet manifolds. +For the former, the reported {\CASPT} (with IPEA) value of \IneV{$7.14$} also fits these estimates. \cite{Sen11} + +\subsection{Theoretical best estimates} + +We now turn to the definitions of theoretical best estimates. We decided to provide two sets for these estimates, one obtained in the frozen-core approximation with the {\AVTZ} atomic basis set, and +one including further corrections for basis set and ``all electron'' (full) effects. This choice allows further benchmarks to either consider a reasonably compact basis set, therefore allowing to test many levels +of theory, or to rely on values closer to the basis set limit. For the basis set corrections (see the {\SI} for complete data), we systematically applied the {\CC{3}} level of theory and used {\DAVPZ} for the five smallest +molecules and slightly more compact basis sets for the larger compounds. At least for Rydberg states, the use of {\DAVQZ} apparently delivers results closer to basis set convergence than {\AVPZ}, and the +former basis set was used when technically possible. The results are listed in Table \ref{Table-6} and provide a total of 106 transition energies. This set of states is rather diverse with 61 singlet and 45 triplet states, +62 valence and 43 Rydberg states, 21 $n \rightarrow \pis$ and 38 $\pi \rightarrow \pis$states, with an energetic span from $0.70$ to \IneV{$13.27$}. Amongst these 106 excitation energies, only 13 are characterized +by a single-excitation character smaller than 90\%\ according to {\CC{3}}. As expected,\cite{Sch08} the dominant single-excitation character is particularly pronounced for triplet excited states. Therefore, this set +is adequate for evaluating single-reference methods, though a few challenging cases are incorporated. Consequently, we think that the TBE listed in Table \ref{Table-6} contribute to fulfill the need of more +accurate reference excited state energies, as pointed out by Thiel one decade ago. \cite{Sch08} However, the focus on small compounds and the lack of charge-transfer states constitute significant biases +in that set of transition energies. + + \bigskip + +\renewcommand*{\arraystretch}{.55} +\LTcapwidth=\textwidth + +\begin{footnotesize} +\begin{longtable}{llcccccc} +\caption{\small TBE (in eV) for various states and wave function approaches. For each state, we provide the oscillator strength and percentage of single excitations obtained at the \CC{3}(FC)/{\AVTZ} level. +Unless otherwise stated, the TBE(FC)/{\AVTZ} have been obtained directly from {\exCI}. For the basis-set-corrected TBE, we provide the method used to determine the starting value and the basis set +used at \CC{3}(full) level to correct that starting value. \CC{3}(full)/{\AVTZ} geometries and abbreviated forms of Dunning's basis set are systematically used.} \label{Table-6}\\ +\hline + & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ + & State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\ +\hline +\endfirsthead +\hline + & & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\ + & State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\ +\hline +\endhead +\hline \multicolumn{7}{r}{{Continued on next page}} \\ +\endfoot +\hline +\endlastfoot +Acetaldehyde &$^1A''(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ & \\ + &$^3A''(\mathrm{V};n \rightarrow \pis)$ & &97.9& 3.97$^a$ & {\exCI}/AVDZ & AVQZ & \\ +Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &96.5& 7.10 & {\exCI}/AVTZ & dAVQZ &7.10 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &93.3& 7.44 & & &7.44 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.2& 5.53 & & &5.54 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &99.0& 6.40 & & &6.40 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &98.8& 7.08 & & &7.08 \\ + &$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &95.6& 3.64 & & &3.63 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &95.5& 3.85 & & &3.85 \\ +Ammonia &$^1A_2 (\Ryd;n \rightarrow 3s)$ & 0.086 &93.5& 6.59 &{\exCI}/AVQZ & dAV5Z &6.66 \\ + &$^1E (\Ryd;n \rightarrow 3p)$ & 0.006 &93.7& 8.16 & & &8.21 \\ + &$^1A_1 (\Ryd;n \rightarrow 3p)$ & 0.003 &94.0& 9.33 & & &8.65 \\ + &$^1A_2 (\Ryd;n \rightarrow 4s)$ & 0.008 &93.6& 9.96 &{\exCI}/AVTZ & dAV5Z &9.19 \\ + &$^3A_2 (\Ryd;n \rightarrow 3s)$ & &98.2& 6.31 &{\exCI}/AVQZ & dAV5Z &6.37 \\ +Carbon monoxyde &$^1\Pi (\mathrm{V};n \rightarrow \pis)$ & 0.084 &93.1 & 8.49 & {\exCI}/AVQZ& dAV5Z &8.48 \\ + &$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pis)$ & &93.3 & 9.92 & & &9.98 \\ + &$^1\Delta (\mathrm{V};\pi \rightarrow \pis)$ & &91.8 &10.06 & & &10.10 \\ + &$^1\Sigma^+ (\Ryd)$ & 0.003 &91.5 &10.95 & & &10.80 \\ + &$^1\Sigma^+ (\Ryd)$ & 0.200 &92.9 &11.52 & & &11.42 \\ + &$^1\Pi (\Ryd)$ & 0.053 &92.4 &11.72 & & &11.55 \\ + &$^3\Pi (\mathrm{V};n \rightarrow \pis)$ & &98.7 & 6.28 & & &6.28 \\ + &$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pis)$ & &98.7 & 8.45 & & &8.49 \\ + &$^3\Delta (\mathrm{V};\pi \rightarrow \pis)$ & &98.4 & 9.27 & & &9.28 \\ + &$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.5 & 9.80 & & &9.77 \\ + &$^3\Sigma^+ (\Ryd)$ & &98.0 & 10.47 & {\exCI}/AVTZ &dAV5Z &10.37 \\ +Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & 0.001 &92.8 &6.68$^b$ & {\CCSDT}/AVTZ&AVQZ & 6.68 \\ + &$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.071 &95.1 &6.79$^c$ & {\exCI}/AVDZ &AVQZ & 6.78 \\ + &$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.0 &4.38 & {\exCI}/AVTZ &AVQZ & 4.38 \\ + &$^3B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & &98.9 &6.45 & & & 6.45 \\ +Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &90.1 &3.14 &{\exCI}/AVTZ & dAVQZ &3.13 \\ + &$^1B_1 (\Ryd;\pi \rightarrow 3s)$ & 0.002 &93.8 &5.54 & & &5.59 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.210 &91.4 &5.90 & & & 5.89 \\ + &$^3A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &97.7 &2.79$^c$ & {\exCI}/AVDZ & dAVQZ & \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &4.05 & {\exCI}/AVTZ & dAVQZ &4.05 \\ + &$^3B_1 (\Ryd;\pi \rightarrow 3s)$ & &98.0 &5.35 & & &5.40 \\ + &$^3A_1 (\Ryd;\pi \rightarrow 3p)$ & &98.5 &6.82 & & &6.72 \\ + &$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.4 &0.71 & {\exCI}/AVTZ & AVQZ & 0.70 \\ +Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &92.6 &9.34 & {\exCI}/AVQZ&dAV5Z &9.33 \\ + &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &97.2 &9.88 & & &9.91 \\ + &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & 0.000 &95.9 &10.29 & & &10.31 \\ + &$^1\Sigma_g^+ (\Ryd)$ & &92.2 &12.98 & & &12.30 \\ + &$^1\Pi_u (\Ryd)$ & 0.229 &82.9 &13.03 & {\exCI}/AVTZ&dAV5Z &12.73 \\ + &$^1\Sigma_u^+ (\Ryd)$ & 0.296 &92.8 &13.09 & & &12.95 \\ + &$^1\Pi_u (\Ryd)$ & 0.000 &87.4 &13.46 & & &13.27 \\ + &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &7.70 & {\exCI}/AVQZ&dAV5Z &7.74 \\ + &$^3\Pi_g (\mathrm{V};n \rightarrow \pis)$ & &98.4 &8.01 & & &8.03 \\ + &$^3\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ & &99.3 &8.87 & & &8.88 \\ + &$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ & &98.8 &9.66 & & &9.65 \\ +Ethylene &$^1B_{3u} (\Ryd;\pi \rightarrow 3s)$ & 0.078 &95.1 &7.40 &{\exCI}/AVTZ & dAVQZ &7.43 \\ + &$^1B_{1u} (\mathrm{V};\pi \rightarrow \pis)$ & 0.346 &95.8 &7.91$^c$ &{\exCI}/AVDZ& dAVQZ &7.92 \\ + &$^1B_{1g} (\Ryd;\pi \rightarrow 3p)$ & &95.3 &8.07 & {\exCI}/AVTZ& dAVQZ &8.08 \\ + &$^3B_{1u} (\mathrm{V};\pi \rightarrow \pis)$ & &99.1 &4.54 & & &4.54 \\ + &$^3B_{3u} (\Ryd;\pi \rightarrow 3s)$ & &98.5 &7.23$^c$ &{\exCI}/AVDZ& dAVQZ &7.27 \\ + &$^3B_{1g} (\Ryd;\pi \rightarrow 3p)$ & &98.4 &7.98$^c$ & & &7.99 \\ +Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pis)$ & &91.5 &3.98 &{\exCI}/AVTZ+ & dAVQZ &3.97 \\ + &$^1B_2 (\Ryd;n \rightarrow 3s)$ & 0.021 &91.7 &7.23 & & &7.28 \\ + &$^1B_2 (\Ryd;n \rightarrow 3p)$ & 0.037 &92.4 &8.13 & & &8.12 \\ + &$^1A_1 (\Ryd;n \rightarrow 3p)$ & 0.052 &91.9 &8.23 & & &8.25 \\ + &$^1A_2 (\Ryd;n \rightarrow 3p)$ & &91.7 &8.67 & & &8.64 \\ + &$^1B_1 (\mathrm{V};\sigma \rightarrow \pis)$ & 0.001 &90.8 &9.22 & & &9.21 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.135 &90.4 &9.43 & & &9.26 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &98.1 &3.58 & & &3.58 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &99.0 &6.06 & & &6.07 \\ + &$^3B_2 (\Ryd;n \rightarrow 3s)$ & &97.1 &7.06 & & &7.12 \\ + &$^3B_2 (\Ryd;n \rightarrow 3p)$ & &97.4 &7.94 & & &7.98 \\ + &$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.13 \\ + &$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\ + &$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\ +Formamide &$^1A'' \mathrm{V};(n \rightarrow \pis)$ &0.000 &90.8 & & \\ + &$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 & & \\ + &$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 & & \\ + &$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 & & \\ + &$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &97.7 & & \\ + &$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 & & \\ +Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\ +Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pis)$ & &91.0 &3.86 &{\exCI}/AVTZ & dAVQZ &3.86 \\ + &$^1B_1 (\Ryd;n \rightarrow 3s)$ & 0.035 &93.9 &6.01 & & &6.06 \\ + &$^1A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.18 & & &7.19 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &91.0 &3.77 & & &3.77 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.6 &5.61 & & &5.60 \\ + &$^3B_1 (\Ryd;n \rightarrow 3s)$ & &98.1 &5.79 & & &5.85 \\ + &$^3A_2 (\Ryd;\pi \rightarrow 3p)$ & &94.4 &7.12 & & &7.14 \\ + &$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$ & &87.9 &1.00 &{\exCI}/AVTZ & AVQZ &1.00 \\ +Methanimine &$^1A''(\mathrm{V}; n \rightarrow \pis)$ &0.003 &90.7 &5.23 &{\exCI}/AVTZ & dAVQZ &5.21 \\ + &$^3A'' (\mathrm{V}; n \rightarrow \pis)$ & &98.1 &4.65 & & &4.64 \\ +Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$ & 0.000 &93.0 &1.96$^c$ & {\exCI}/AVDZ & AVQZ &1.95 \\ + &$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &4.72 & {\exCI}/AVTZ & AVQZ & 4.69 \\ + &$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.37 & & &6.42 \\ + &$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\ + &$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 Ê\\ + &$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7& & & & \\ +Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^c$ & {\exCI}/AVDZ & AVQZ &7.12 \\ + & $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\ +Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ & &89.3 &2.22 & {\exCI}/AVTZ & dAVQZ &2.20 \\ + &$^1B_2 (\Ryd;n \rightarrow 4s)$ & 0.012 &92.3 &5.96 & & &5.99 \\ + &$^1A_1 (\mathrm{V};\pi \rightarrow \pis)$ & 0.178 &90.8 &6.38$^d$ &{\CCSDTQ}/AVDZ& dAVQZ &6.34 \\ + &$^3A_2 (\mathrm{V};n \rightarrow \pis)$ & &97.7 &1.94 &{\exCI}/AVTZ & dAVQZ &1.94 \\ + &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 & 3.43 & & &3.44 \\ + &$^3B_2 (\Ryd;n \rightarrow 4s)$ & &97.6 &5.72$^c$ &{\exCI}/AVDZ& dAVQZ &5.76 \\ + &$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.2 &1.95 &{\exCI}/AVTZ & dAVQZ &1.94 \\ +Water & $^1B_1 (\Ryd; n \rightarrow 3s)$ & 0.054 &93.4 &7.62 & {\exCI}/AVQZ&dAV5Z &7.70 \\%OK + & $^1A_2 (\Ryd; n \rightarrow 3p)$ & &93.6 &9.41 & & &9.47 \\ + & $^1A_1 (\Ryd; n \rightarrow 3s)$ & 0.100 &93.6 &9.99 & & &9.97 \\ + & $^3B_1 (\Ryd; n \rightarrow 3s)$ & &98.1 &7.25 & & &7.33 \\ + & $^3A_2 (\Ryd; n \rightarrow 3p)$ & &98.0 &9.24 & & &9.30 \\ + & $^3A_1 (\Ryd; n \rightarrow 3s)$ & &98.2 &9.54 & & &9.59 \\ + \end{longtable} + \end{footnotesize} + \vspace{-1.0 cm} +\begin{flushleft}\begin{footnotesize}\begin{singlespace} +$^a${{exCI}/{\AVDZ} data corrected with the difference between {\CC{3}}/{\AVTZ} and {\CC{3}}/{\AVDZ} values;} +$^b${{\CCSDT}/{\AVTZ} value;} +$^c${{exCI}/{\AVDZ} data corrected with the difference between {\CCSDT}/{\AVTZ} and {\CCSDT}/{\AVDZ} values;} +$^d${{\CCSDTQ}/{\AVDZ} data corrected with the difference between {\CCSDT}/{\AVTZ} and {\CCSDT}/{\AVDZ} values.} +\end{singlespace}\end{footnotesize}\end{flushleft} + + +\subsection{Benchmarks} + +We have used the TBE(FC)/{\AVTZ} values to assess the performances of eleven wavefunction approaches, namely, {\ADC{2}}, {\ADC{3}}, CIS(D), {\CC{2}}, STEOM-CCSD, {\CCSD}, +CCSDR(3), CCSDT-3, {\CC{3}}, {\CCSDT} and {\CCSDTQ}. The complete list of results can be found in Table S6 in the {\SI}. As expected, only the approaches including iterative +triples, that is, {\ADC{3}}, CCSDT-3, {\CC{3}} and {\CCSDT} are able to predict the presence of the doubly excited $(n,n) \rightarrow (\pis,\pis)$ transition in nitrosomethane, but they all yield +large quantitative errors. Indeed, the TBE value of \IneV{4.72} is strongly underestimated by {\ADC{3}} (\IneV{3.00}) and significantly overshot by the three {\CC{}} models with +estimates of \IneV{6.02}, \IneV{5.76} and \IneV{5.29} with CCSDT-3, {\CC{3}}, and {\CCSDT}, respectively. This \IneV{0.26} difference between the CCSDT-3 and {\CC{3}} values is +also the largest discrepancy between these two models in the tested set. Obviously, one should not use the tested single-reference wavefunction methods to describe this $(n,n) \rightarrow (\pis,\pis)$ +transition, and it was therefore removed from our statistical analysis. Likewise, for the three lowest $^1A'$ excited states of formamide, strong state mixing -- involving two or three states -- are found +with all tested levels of theory, making unambiguous assignments impossible, and they were also excluded from our statistics. + +In Table \ref{Table-7}, we report, for the full set of compounds, the mean signed error (MSE), mean absolute error (MAE) as well as the maximal positive (Max+) and negative (Max-) deviations. +{A graphical representation of the errors obtained with all methods can be found in Figure \ref{Fig-1}. Let us underline that only singlet states could be modeled with the programs used for CCSDR(3) +and CCSDT-3 theories. As can be seen, {\CCSDTQ} is on the spot with completely trifling MSE and MAE, which is consistent with the analyses carried out for individual molecules. With this method, +the largest errors are as small as \IneV{-0.05} (singlet $n \rightarrow 4s$ Rydberg transition of thioformaldehyde) and \IneV{+0.06} ($^1\Sigma_u^+$ Rydberg transition of dinitrogen). The three +other {\CC{}} models encompassing iterative contributions from the triples, that is, CCSDT-3, {\CC{3}}, and {\CCSDT}, also deliver extremely accurate transition energies with MAE of \IneV{0.03} only. Consistently +with the analysis of Watson and co-workers, we indeed found no significant differences between CCSDT-3 and {\CC{3}}, \cite{Wat13} whereas one can also conclude that {\CCSDT} is, on average, +not significantly more accurate than {\CC{3}} nor CCSDT-3, though it gives slightly smaller extreme deviations. In other words, {\CCSDT} is probably not a sufficiently accurate benchmark to estimate +{\CC{3}}'s accuracy. The perturbative inclusions of triples [CCSDR(3)] stands as a good compromise between computational cost and accuracy with a MAE of \IneV{0.04}, a conclusion also inline +of the benchmark performed by Sauer and coworkers.\cite{Sau09} These very good performances are related to the fact that the majority of our set is constituted of transitions with large +single-excitation character (see \%$T_1$ in Table \ref{Table-6}), and one can also reasonably predict that they would slightly deteriorate for larger compounds. + +\renewcommand*{\arraystretch}{1.0} +\begin{table}[htp] +\caption{Mean signed error (MSE), mean absolute error (MAE), maximal positive (Max+) and negative (Max-) deviations obtained for +the transition energies listed in Table S6 considering the TBE(FC)/{\AVTZ} . All values are in eV and have been obtained with {\AVTZ}.} +\label{Table-7} +\begin{tabular}{lccccc} +\hline +Method & Nb. States & MSE & MAE & Max+ & Max- \\ +\hline +{\ADC{2}} &102 &-0.01 &0.21 &-0.76 &0.57 \\ +{\ADC{3}} &102 &-0.16 &0.24 &-0.79 &0.39 \\ +CIS(D) &102 &0.10 &0.26 &-0.63 &1.06 \\ +{\CC{2}} &102 &0.03 &0.22 &-0.71 &0.63 \\ +STEOM-CCSD &98 &0.00 &0.10 &-0.56 &0.40 \\ + {\CCSD} &102 &0.05 &0.08 &-0.17 &0.40 \\ +CCSDR(3) &57 &0.00 &0.04 &-0.06 &0.25 \\ +CCSDT-3 &56 &0.01 &0.03 &-0.07 &0.24 \\ +{\CC{3}} &102 &-0.01 &0.03 &-0.09 &0.19 \\ + {\CCSDT} &96 &-0.01 &0.03 &-0.07 &0.14 \\ + {\CCSDTQ} &67 &0.00 &0.01 &-0.05 &0.06 \\ +\hline + \end{tabular} + \end{table} + +In the {\CC{}} series, the errors increase when using more approximate models including only singles and doubles. Indeed, the MAE are 0.08, 0.10, and \IneV{0.22} with {\CCSD}, STEOM-CCSD and {\CC{2}}, respectively. +The magnitude of the {\CC{2}} average deviation is consistent with previous estimates obtained for Thiel's set (\IneV{0.29} for singlets and \IneV{0.18} for triplets), \cite{Sch08} for fluorescence energies (\IneV{0.21} for +12 small compounds),\cite{Jac18a} as well as for larger compounds (\IneV{0.15} for 0-0 energies of conjugated dyes). \cite{Jac15b} Likewise, the fact that {\CCSD} tends to overestimate the transition energies (positive MSE) +was also reported previously in several works. \cite{Sch08,Wat13,Kan14,Jac17b,Jac18a} It can be seen that Nooijen's STEOM approach, which was much less benchmarked previously, delivers an accuracy comparable +to {\CCSD}, with even a smaller MSE. More surprisingly, we found a MAE smaller with {\CCSD} than with {\CC{2}}, which contrasts with the results reported for Thiel's set, \cite{Sau09} and we attribute this effect to the +small size of the compounds treated herein. Indeed, by analyzing the TZVP values of Ref. \citenum{Sch08}, it appears clearly that {\CC{2}} more regularly outperforms {\CCSD} for larger compounds. + + +\begin{figure}[htp] + \includegraphics[scale=0.98,viewport=2cm 10cm 19cm 27.5cm,clip]{Figure-1.pdf} + \caption{Historgrams of the error patterns obtained compared to TBE(FC) for all methods. Note the different $Y$ scales.} + \label{Fig-1} +\end{figure} + +In addition, Table \ref{Table-7} indicates that {\ADC{2}} provides an accuracy completely similar to that of {\CC{2}} for transition energies with the advantage of a smaller computational cose, whereas CIS(D) is slightly less +accurate, both outcomes perfectly fitting previous benchmarks. \cite{Win13,Har14,Jac15b,Jac18a} On the contrary, we found that {\ADC{3}} results are rather poor with average deviations larger than the ones obtained with +{\ADC{2}} and a clear tendency to provide too small transition energies with a MSE of \IneV{-0.16}. This result is in sharp contrast with a previous investigation that concluded that {\ADC{3}} and {\CC{3}} have very similar +performances, \cite{Har14} though in that earlier work the {\ADC{3}} were also found to be on average \IneV{-0.20} smaller than their {\CC{3}} counterparts. At this stage, it is difficult to determine if the large MAE of {\ADC{3}} +reported in Table \ref{Table-7} originates from the small size of the compounds treated herein. However, the fact that the {\CCSD} MSE is relatively small compared to previous benchmarks hints that the choice of compact +compounds has a non-negligible effect on the statistics. Let us analyze the {\ADC{3}} errors more thoroughly. First, {\ADC{3}}'s deviations are quite large for all considered subsets (\emph{vide infra}). Second, we have +found that for the 45 transition energies for which {\ADC{2}} yields an absolute error exceeding \IneV{0.15} compared to our TBE, the signs of the {\ADC{2}} and {\ADC{3}} errors systematically differ (see Figure \ref{Fig-2}), +i.e., {\ADC{3}} goes in the good ``direction'' in correcting {\ADC{2}} but has tendency to exaggerate the correction. This is clearly reminiscent of the well-known oscillating behavior of the perturbative MP series for ground state +properties. Third, this trend of too large correction pertains for the states in which the {\ADC{2}} absolute error is smaller than \IneV{0.15}: indeed in those 57 cases, there are only 9 molecules for which the {\ADC{3}} values are +more accurate than their second-order counterpart. Four, as a consequence, taking the average between the {\ADC{2}} and {\ADC{3}} transition energies allows to obtain rather accurate estimates: indeed this yields a MAE +as small as \IneV{0.10} for the full set, half of the MAE obtained with the parent methods. + +\begin{figure}[htp] + \includegraphics[scale=0.45,viewport=6cm 3cm 22cm 16cm,clip]{Figure-2.pdf} + \caption{Comparison between the errors obtained with {\ADC{2}} and {\ADC{3}} approaches [compared to TBE(FC)] for the 45 states for which {\ADC{2}} yields an absolute deviation + larger than \IneV{0.15}. All values are in eV.} + \label{Fig-2} +\end{figure} + +In the SI, we provide analyses for several subsets of states (\hl{DJ: je les ai dans le .xls, je ferais la table en SI sur les finaux}) Globally, we found no significant differences between the singlet and triplet transitions, though +the all models in the {\CC{}} series (but STEOM-CCSD) provide slightly smaller deviations for the latter transitions, in line with their larger single-excitation character. With the computationally lightest methods, CIS(D), +{\ADC{2}}, and {\CC{2}}, the MAE are significantly smaller for the valence transitions (0.20, 0.15, and \IneV{0.18}, respectively) than for the Rydberg transitions (0.34, 0.28, and \IneV{0.31}, respectively), whereas, +surprisingly the reverse is found with {\ADC{3}} (0.28 and \IneV{0.18} MAE for valence and Rydberg, respectively). All other tested theories deliver similar deviations for both sets of states. All methods provide smaller +MAE for the $n \rightarrow \pis$ than for the $\pi \rightarrow \pis$ transitions, which was already found for Thiel's set.\cite{Sch08} The differences are particularly significant with CIS(D), {\CC{2}}, STEOM-CCSD +and {\ADC{3}} with errors twice larger for $\pi \rightarrow \pis$ than $n \rightarrow \pis$ states. Finally, when considering the few states with \%$T_1$ smaller than 90\%\ logically yields larger statistical errors for the most advanced +approaches with MAE of, e.g., \IneV{0.03} for {\CCSDTQ}, \IneV{0.04} for {\CC{3}}, and \IneV{0.06} for CCSDT-3. + +\section{Conclusions and outlook} + +We have defined a set of more than 100 vertical transition energies, as close as possible to the {\FCI} limit. To this end, we have used both the coupled-cluster route up to the highest computationally-possible order and the +selected configuration interaction route up to the largest technically-affordable number of determinants. These calculations have been performed on 17 compounds encompassing one, two or three non-hydrogen atoms, using +geometries optimized at the {\CC{3}} level and a series of diffuse-containing Dunning's basis set of increasing size. It was certainly gratifying to find extremely good agreements between the results reached with these independent +approaches with e.g., typical differences as small as \IneV{0.01} between {\CCSDTQ} and {\exCI} transition energies. In fact, during the course of this joint work, the two groups involved in this study were able to detect misprints +or incorrect assignments in each other calculations even when the differences were apparently negligible. For the two treated diatomic molecules, N$_2$ and CO, the mean absolute deviation between our theoretical best +estimates and the ``experimental'' vertical transition energies deduced from spectroscopic measurements using a numerical solution of the nuclear Schr\"odinger equation is as small as \IneV{0.04}, and it was possible to +resolve previous inconsistencies between these ``experimental'' values. A significant share of the remaining error is likely related to the use of theoretically-determined geometries. Although, it is not possible to provide a definitive +error bar for the 106 TBE listed in this work, our estimate, based on the differences between the two routes as well as the extrapolations used in the {\sCI} procedure, is $\pm$ \IneV{0.03}. + +In the last part of this work, we have used the TBE(FC)/{\AVTZ} values to benchmark a series of eleven popular wavefunction approaches. For the computationally most effective approaches, CIS(D), {\ADC{2}}, and {\CC{2}}, +we found average deviations of ca. 0.21--\IneV{0.26} range with large similitudes between the {\ADC{2}} and {\CC{2}} results, and both conclusions fit previous works. Likewise, we obtained the expected trend that {\CCSD} +overestimates the transition energies, though with an amplitude that is quite small here, likely due to the size of the investigated compounds. More interestingly, we could demonstrate that STEOM-CCSD is, on average, as accurate +as {\CCSD}, and we were also able to benchmark the methods including contributions from triples using reliable theoretical references. Interestingly, we found no significant differences between CCSDT-3, {\CC{3}}, and {\CCSDT}, +that all yield a MAE of \IneV{0.03}. In other words, we could not demonstrate that {\CCSDT} is statistically more accurate than its approximated (and computationally more effective) forms. The use of perturbative triples, +as in CCSDR(3), allows to correct for most of the {\CCSD} error and is this a computationally appealing method as it gives average deviations only slightly larger than with iterative triples. In contrast, for the present set of +molecules, {\ADC{3}} was found significantly less accurate than {\CC{3}}, and it was showed that {\ADC{3}} overcorrects {\ADC{2}}. Whether this surprising result is related to the size of the compounds used or is a more +general trends remains to be determined. + +As stated several times throughout this work, the size of the considered molecules is certainly one of the main limits of the present effort, as it introduces a significant bias, e.g., charge-transfer over several {\AA} are totally absent +of the set. Obviously the respective $\mathcal{O}(N^{10})$ and $\mathcal{O}(N!)$ formal scalings of {\CCSDTQ} and {\FCI} offer no easy pathway to circumvent this limit. Nevertheless, it appears that performing {\exCI} calculations +with a relatively compact basis, e.g., {\AVDZ}, and correcting the basis set effects with a more affordable approach, e.g., {\CC{3}}, might be a valuable approach to reach very accurate estimates for larger molecules, at least for +the electronic transitions presenting a dominant single excitation character. Indeed, we have shown here that such basis set extrapolation approach is trustworthy. We are currently hiking along that path. + +\begin{suppinfo} +Basis set and frozen-core effects. Geometries used. Full list of transition energies for the benchmark Section. Additional statistical analysis. +\end{suppinfo} + +\begin{acknowledgement} +D.J.~acknowledges the \emph{R\'egion des Pays de la Loire} for financial support. This research used resources of i) the GENCI-CINES/IDRIS (Grant 2016-08s015); ii) CCIPL (\emph{Centre de Calcul Intensif des Pays de Loire}); +iii) the Troy cluster installed in Nantes; and iv) CALMIP under allocations 2018-0510 and 2018-18005 (Toulouse). +\end{acknowledgement} + +\bibliography{biblio-new} +\clearpage + +\begin{tocentry} +\begin{center} +\includegraphics[scale=.17]{TOC.png} +\end{center} +\end{tocentry} + + +\end{document} diff --git a/QUEST1/SI/.DS_Store b/QUEST1/SI/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 GIT binary patch literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0AqTO$hyykn6!v$t@ye8&kn zQbB(A?j6e~D_d7HXUJ}A z>3Qq^Iyd%?VYlY>nPKfvqv}?JZfWUEba2_={P~*v5yj^CHT5CZn0M;3ug2xbuc_ws zw)+M{_paylVQB|hJ^S2E?<-4U&5MQQQq7|C_rv3w?pVKTgBRzU2Ymy-XO^MvpJOi* 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zX#yAlI#`{5an5JmFTOqyaU~N|3wyx1#)bOg&#K&=EG*HvX#j)~XzsT^8Xg!7U|~sf zL4(48Ceoaz(ZIjaz@ zRu;ks=Khlh6v~fK==?1om=6Yg≀uxcOi}_kYU=(0GAw@9#7ai2rXIFhqal17^Tq zG=9)uWuai`UwwmudH(DN1PbH(o5sTpd}e-cAC!;pFB&jY|0>H1`JKiG%!EH^P{iW;n})#He=7@xLSTQ&1)%Z$T^|qh&o)DWdGJ?R7>MuB zF$Z>PfR@7#zAjECfYGYcxi=h58&3 Quantum Chemistry}, + Author = {Frank Neese}, + Date-Added = {2018-03-21 14:58:05 +0000}, + Date-Modified = {2018-03-21 15:05:01 +0000}, + Doi = {10.1002/wcms.81}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81}, + Journal = {WIREs Comput. 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Phys.}, + Pages = {5497--5503}, + Title = {A New Parametrization of Exchange-Correlation Generalized Gradient Approximation Functionals}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Boe00, + Author = {Boese, H, A. D. and Doltsinis, N. L. and Handy, N. C. and Sprik, M.}, + Date-Added = {2018-03-20 11:37:28 +0000}, + Date-Modified = {2018-03-20 12:31:08 +0000}, + Doi = {10.1063/1.1347371}, + Journal = {J. Chem. Phys.}, + Pages = {1670--1678}, + Title = {New Generalized Gradient Approximation Functionals}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Tao03, + Author = {Tao, J. M. and Perdew, J. P. and Staroverov, V. N. and Scuseria, G. E.}, + Date-Added = {2018-03-20 11:36:38 +0000}, + Date-Modified = {2018-03-20 12:31:50 +0000}, + Doi = {PhysRevLett.91.146401}, + Journal = {Phys. Rev. Lett.}, + Pages = {146401}, + Title = {Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids}, + Volume = {91}, + Year = {2003}, + Bdsk-Url-1 = {https://dx.doi.org/PhysRevLett.91.146401}} + +@article{Yu16b, + Author = {Yu, Haoyu S. and He, Xiao and Truhlar, Donald G.}, + Date-Added = {2018-03-20 11:35:51 +0000}, + Date-Modified = {2018-03-20 12:32:18 +0000}, + Doi = {10.1021/acs.jctc.5b01082}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1280--1293}, + Title = {MN15-L: A New Local Exchange-Correlation Functional for Kohn--Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b01082}} + +@article{Pev12c, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:35:04 +0000}, + Date-Modified = {2018-03-20 12:33:50 +0000}, + Doi = {10.1039/c2cp42025b}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {13171--13174}, + Title = {An Improved and Broadly Accurate Local Approximation to the Exchange--Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/c2cp42025b}} + +@article{Pev12b, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:49 +0000}, + Date-Modified = {2018-03-20 11:35:00 +0000}, + Doi = {10.1021/jz201525m}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--124}, + Title = {M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/jz201525m}} + +@article{Pev12a, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:23 +0000}, + Date-Modified = {2018-03-20 11:34:29 +0000}, + Doi = {10.1021/ct3002656}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2310--2319}, + Title = {Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct3002656}} + +@article{Mie89, + Author = {Miehlich, B. and Savin, A. and Stoll, H. and Preuss, H.}, + Date-Added = {2018-03-20 11:32:40 +0000}, + Date-Modified = {2018-03-20 12:25:47 +0000}, + Doi = {10.1016/0009-2614(89)87234-3}, + Journal = {Chem. Phys. Lett.}, + Pages = {200--206}, + Title = {Results Obtained with the Correlation-Energy Density Functionals of Becke and Lee, Yang and Parr}, + Volume = {157}, + Year = {1989}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(89)87234-3}} + +@article{Vos80, + Author = {Vosko, S. H. and Wilk, L. and Nusair, M.}, + Date-Added = {2018-03-20 11:31:04 +0000}, + Date-Modified = {2018-03-20 12:25:01 +0000}, + Doi = {10.1139/p80-159}, + Journal = {Can. J. Phys.}, + Pages = {1200--1211}, + Title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis}, + Volume = {58}, + Year = {1980}, + Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}} + +@book{Sla74b, + Address = {New York}, + Author = {Slater, J. C.}, + Date-Added = {2018-03-20 11:30:14 +0000}, + Date-Modified = {2018-03-20 11:30:36 +0000}, + Doi = {10.1103/PhysRev.140.A1133}, + Publisher = {McGraw-Hill}, + Title = {The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids}, + Volume = {4}, + Year = {1974}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRev.140.A1133}} + +@article{Kuc01, + Author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett}, + Date-Added = {2018-03-15 16:29:45 +0000}, + Date-Modified = {2018-03-21 10:10:34 +0000}, + Doi = {10.1063/1.1416173}, + Eprint = {https://doi.org/10.1063/1.1416173}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {8263-8266}, + Title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, + Url = {https://doi.org/10.1063/1.1416173}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}} + +@article{Dor16, + Abstract = {R-matrixcalculations on electron collisions with CO are reported whose aim is to identify anyhigher-lying resonances above the well-reported and lowest 2 $\Pi$ resonance atabout 1.6 eV. Extensive tests with respect to basis sets, target models and scatteringmodels are performed. The final results are reported for the larger cc-pVTZ basis setusing a 50 state close-coupling (CC) calculation. The Breit-Wigner eigenphase sum and thetime-delay methods are used to detect and fit any resonances. Both these methods find avery narrow 2 $\Sigma$ + symmetry Feshbach-type resonance very close to thetarget excitation threshold of the b 3 $\Sigma$ + state which lies at 12.9 eV in the calculations. Thisresonance is seen in the CC calculation using cc-pVTZ basis set while a CC calculationusing the cc-pVDZ basis set does not produce this feature. The electronic structure ofCO− is analysedin the asymptotic region; 45 molecular states are found to correlate with statesdissociating to an anion and an atom. Electronic structure calculations are used to studythe behaviour of these states at large internuclear separation. Quantitative results forthe total, elastic and electronic excitation cross sections are also presented. Thesignificance of these results for models of the observed dissociative electron attachmentof CO in the 10 eV region is discussed.}, + Author = {Dora, Amar and Tennyson, Jonathan and Chakrabarti, Kalyan}, + Date-Added = {2018-03-15 16:16:20 +0000}, + Date-Modified = {2018-03-21 10:11:22 +0000}, + Day = {06}, + Doi = {10.1140/epjd/e2016-70124-7}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Oct}, + Number = {10}, + Pages = {197}, + Title = {Higher Lying Resonances in Low-Energy Electron Scattering with Carbon Monoxide}, + Url = {https://doi.org/10.1140/epjd/e2016-70124-7}, + Volume = {70}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2016-70124-7}} + +@article{Zyu03, + Author = {A. S. Zyubin and A. M. Mebel}, + Date-Added = {2018-03-14 13:13:40 +0000}, + Date-Modified = {2018-03-21 10:11:38 +0000}, + Doi = {10.1063/1.1605092}, + Eprint = {https://doi.org/10.1063/1.1605092}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {6581--6587}, + Title = {Accurate Prediction of Excitation Energies to High-Lying Rydberg Electronic States: Rydberg States of Acetylene as a Case Study}, + Url = {https://doi.org/10.1063/1.1605092}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1605092}} + +@article{Rih12, + Author = {Rihn, Sandra and Retailleau, Pascal and De Nicola, Antoinette and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2018-03-13 17:01:43 +0000}, + Date-Modified = {2018-03-13 17:01:57 +0000}, + Doi = {10.1021/jo301059u}, + Eprint = {https://doi.org/10.1021/jo301059u}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8851--8863}, + Title = {Synthetic Routes to Fluorescent Dyes Exhibiting Large Stokes Shifts}, + Url = {https://doi.org/10.1021/jo301059u}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/jo301059u}} + +@article{Liu15b, + Author = {Liu, Yu-Hui and Lan, Sheng-Cheng and Zhu, Chaoyuan and Lin, Sheng-Hsien}, + Date-Added = {2018-03-13 16:56:26 +0000}, + Date-Modified = {2018-03-13 16:56:40 +0000}, + Doi = {10.1021/acs.jpca.5b03557}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b03557}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {6269--6274}, + Title = {Intersystem Crossing Pathway in Quinoline--Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer}, + Url = {https://doi.org/10.1021/acs.jpca.5b03557}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b03557}} + +@article{Sta16d, + Author = {Anton J. Stasyuk and Patrick Bultinck and Daniel T. Gryko and Micha{\l} K. Cyra{\'n}ski}, + Date-Added = {2018-03-13 16:48:58 +0000}, + Date-Modified = {2018-03-13 16:49:18 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochem.2015.08.013}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hydrogen bond, DFT-calculations, Fluorescence, ESIPT, Imidazo[1,2-]pyridine}, + Pages = {198--213}, + Title = {The effect of hydrogen bond strength on emission properties in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Volume = {314}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2015.08.013}} + +@article{Zho17b, + Author = {Zhou, Qiao and Du, Can and Yang, Li and Zhao, Meiyu and Dai, Yumei and Song, Peng}, + Date-Added = {2018-03-13 16:46:33 +0000}, + Date-Modified = {2018-03-13 16:46:48 +0000}, + Doi = {10.1021/acs.jpca.7b04051}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b04051}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {4645--4651}, + Title = {Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores}, + Url = {https://doi.org/10.1021/acs.jpca.7b04051}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b04051}} + +@article{Omi16, + Author = {Omidyan, Reza and Iravani, Maryam}, + Date-Added = {2018-03-13 16:44:43 +0000}, + Date-Modified = {2018-03-13 16:44:57 +0000}, + Doi = {10.1021/acs.jpca.5b12122}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b12122}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1012--1019}, + Title = {Excited State Proton Transfer and Deactivation Mechanism of 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine and Its Analogues: A Theoretical Study}, + Url = {https://doi.org/10.1021/acs.jpca.5b12122}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b12122}} + +@article{Tag17, + Author = {Takagi, Koji and Ito, Kaede and Yamada, Yoshihiro and Nakashima, Takuya and Fukuda, Ryoichi and Ehara, Masahiro and Masu, Hyuma}, + Date-Added = {2018-03-13 16:40:51 +0000}, + Date-Modified = {2018-03-13 16:41:02 +0000}, + Doi = {10.1021/acs.joc.7b01967}, + Eprint = {https://doi.org/10.1021/acs.joc.7b01967}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {12173--12180}, + Title = {Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active Ï€-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion}, + Url = {https://doi.org/10.1021/acs.joc.7b01967}, + Volume = {82}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.7b01967}} + +@article{Bud16, + Author = {Budz{\'a}k, {\v S}imon and Jacquemin, Denis}, + Date-Added = {2018-03-13 16:04:23 +0000}, + Date-Modified = {2018-03-13 16:04:37 +0000}, + Doi = {10.1021/acs.jpcb.6b04474}, + Eprint = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 27281545}, + Number = {27}, + Pages = {6730--6738}, + Title = {Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe}, + Url = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.6b04474}} + +@article{Aza16, + Abstract = {Dyes undergoing excited-state intramolecular proton transfer (ESIPT) are known to present large Stokes shifts as a result of the important geometrical reorganisation following photon absorption. When the ESIPT process is not quantitative{,} one can obtain dual emitters characterised by two distinct fluorescence bands{,} observed due to emissions from both the canonical and ESIPT isomers. However{,} dual emission generally requires to maintain a very specific balance{,} as the relative excited-state free energies of the two tautomers have to be within a narrow window to observe the phenomenon. Consequently{,} simple chemical intuition is insufficient to optimise dual emission. In the present contribution{,} we investigate{,} with the help of quantum-mechanical tools and more precisely{,} time-dependent density functional theory (TD-DFT) and algebraic diagrammatic construction (ADC){,} a wide panel of possible ESIPT/dual emitters with various substituents. The selected protocol is first shown to be very robust on a series of structures with known experimental behaviour{,} and next is applied to novel derivatives with various substituents located at different positions. This work encompasses the largest chemical library of potential ESIPT compounds studied to date. We pinpoint the most promising combinations for building dual emitters{,} highlight unexpected combination effects and rationalise the impact of the different auxochromes.}, + Author = {Azarias, Cloe and Budzak, Simon and Laurent, Adele D. and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2018-03-13 14:40:05 +0000}, + Date-Modified = {2018-03-13 14:40:13 +0000}, + Doi = {10.1039/C5SC04826E}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {3763--3774}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning ESIPT fluorophores into dual emitters}, + Url = {http://dx.doi.org/10.1039/C5SC04826E}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC04826E}} + +@article{Che14d, + Author = {Cheng, Jinling and Liu, Di and Bao, Lijun and Xu, Kai and Yang, Yang and Han, Keli}, + Date-Added = {2018-03-13 14:35:56 +0000}, + Date-Modified = {2018-03-13 14:36:13 +0000}, + Doi = {10.1002/asia.201402779}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {charge transfer, enols, fluorescence, hydrogen bonds, photophysics}, + Number = {11}, + Pages = {3215--3220}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Single 2-(2′-Hydroxyphenyl)benzothiazole Derivative Can Achieve Pure White-Light Emission}, + Url = {http://dx.doi.org/10.1002/asia.201402779}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201402779}} + +@article{Liu17, + Abstract = {Structurally simple pyrazole derivatives that exhibit excited-state intramolecular proton transfer (ESIPT) were synthesized. While these compounds displayed deep violet fluorescence in solution{,} in the crystalline state they showed white emission from the enol and keto forms.}, + Author = {Liu, Huapeng and Cheng, Xiao and Zhang, Houyu and Wang, Yue and Zhang, Hongyu and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 14:23:12 +0000}, + Date-Modified = {2018-03-13 14:23:20 +0000}, + Doi = {10.1039/C7CC03758A}, + Issue = {55}, + Journal = {Chem. Commun.}, + Pages = {7832--7835}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT-active organic compounds with white luminescence based on crystallization-induced keto emission (CIKE)}, + Url = {http://dx.doi.org/10.1039/C7CC03758A}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC03758A}} + +@article{Mai15, + Abstract = {A unique example of an ESIPT coupled AIEE process{,} associated with a single molecule (1){,} is utilized for generating multiple luminescent colors (blue-green-white-yellow). The J-aggregated state of 1 forms a luminescent gel in THF and this luminescent property is retained even in the solid state.}, + Author = {Maity, Arunava and Ali, Firoj and Agarwalla, Hridesh and Anothumakkool, Bihag and Das, Amitava}, + Date-Added = {2018-03-13 14:22:26 +0000}, + Date-Modified = {2018-03-13 14:22:33 +0000}, + Doi = {10.1039/C4CC09211B}, + Issue = {11}, + Journal = {Chem. Commun.}, + Pages = {2130--2133}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning of multiple luminescence outputs and white-light emission from a single gelator molecule through an ESIPT coupled AIEE process}, + Url = {http://dx.doi.org/10.1039/C4CC09211B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC09211B}} + +@article{Tan11b, + Author = {Tang, Kuo-Chun and Chang, Ming-Jen and Lin, Tsung-Yi and Pan, Hsiao-An and Fang, Tzu-Chien and Chen, Kew-Yu and Hung, Wen-Yi and Hsu, Yu-Hsiang and Chou, Pi-Tai}, + Date-Added = {2018-03-13 14:19:52 +0000}, + Date-Modified = {2018-03-13 14:20:08 +0000}, + Doi = {10.1021/ja2062693}, + Eprint = {https://doi.org/10.1021/ja2062693}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 21957929}, + Number = {44}, + Pages = {17738--17745}, + Title = {Fine Tuning the Energetics of Excited-State Intramolecular Proton Transfer (ESIPT): White Light Generation in A Single ESIPT System}, + Url = {https://doi.org/10.1021/ja2062693}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja2062693}} + +@article{Hey17, + Author = {Heyer, Elodie and Benelhadj, Karima and Budz{\'a}k, Simon and Jacquemin, Denis and Massue, Julien and Ulrich, Gilles}, + Date-Added = {2018-03-13 14:16:08 +0000}, + Date-Modified = {2018-03-13 14:16:16 +0000}, + Doi = {10.1002/chem.201700299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {benzazoles, density functional calculations, fluorescence, proton transport, solid-state reactions}, + Number = {30}, + Pages = {7324--7336}, + Title = {On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2′-Hydroxybenzofuran)benzazole (HBBX) Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201700299}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201700299}} + +@article{Kwo13, + Author = {Kwon, Ji Eon and Park, Sanghyuk and Park, Soo Young}, + Date-Added = {2018-03-13 14:15:34 +0000}, + Date-Modified = {2018-03-13 14:15:48 +0000}, + Doi = {10.1021/ja404256s}, + Eprint = {https://doi.org/10.1021/ja404256s}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 23876082}, + Number = {30}, + Pages = {11239--11246}, + Title = {Realizing Molecular Pixel System for Full-Color Fluorescence Reproduction: RGB-Emitting Molecular Mixture Free from Energy Transfer Crosstalk}, + Url = {https://doi.org/10.1021/ja404256s}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja404256s}} + +@article{Kwo11, + Author = {Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2018-03-13 14:07:10 +0000}, + Date-Modified = {2018-03-13 14:07:17 +0000}, + Doi = {10.1002/adma.201102046}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {excited-state intramolecular proton transfer, organic optoelectronics, fluorescence, sensor, imaging}, + Number = {32}, + Pages = {3615--3642}, + Publisher = {WILEY-VCH Verlag}, + Title = {Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process}, + Url = {http://dx.doi.org/10.1002/adma.201102046}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201102046}} + +@article{Sta16c, + Author = {Anton J. Stasyuk and Piotr J. Cywi{\'n}ski and Daniel T. Gryko}, + Date-Added = {2018-03-13 13:52:29 +0000}, + Date-Modified = {2018-03-13 13:52:41 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}, + Issn = {1389-5567}, + Journal = {J. Photochem. Photobiol. C: Photochem. Rev.}, + Keywords = {Excited-state intramolecular proton transfer, Hydrogen bond, Imidazo[1,2-]pyridine, Aggregation-induced emission enhancement, Aromaticity}, + Pages = {116--137}, + Title = {Excited-state intramolecular proton transfer in 2′-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Volume = {28}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}} + +@article{Par09, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Kim, Se Hun and Seo, Jangwon and Chung, Kyeongwoon and Park, Sun-Young and Jang, Du-Jeon and Medina, Bego{\~n}a Mili{\'a}n and Gierschner, Johannes and Park, Soo Young}, + Date-Added = {2018-03-13 13:50:39 +0000}, + Date-Modified = {2018-03-13 13:50:49 +0000}, + Doi = {10.1021/ja902533f}, + Eprint = {https://doi.org/10.1021/ja902533f}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 19480450}, + Number = {39}, + Pages = {14043--14049}, + Title = {A White-Light-Emitting Molecule: Frustrated Energy Transfer between Constituent Emitting Centers}, + Url = {https://doi.org/10.1021/ja902533f}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja902533f}} + +@article{Suz18, + Abstract = {Fluorophores that can undergo excited-state intramolecular proton transfer (ESIPT) represent promising scaffolds for the design of compounds that show red-shifted fluorescence. Herein{,} we disclose new near infrared-emissive materials based on a dialkylamine-strapped 2{,}5-dithienylpyrrole as an ESIPT scaffold. The introduction of electron-accepting units to the terminal positions of this scaffold generates acceptor-[small pi]-donor-[small pi]-acceptor (A-[small pi]-D-[small pi]-A) type [small pi]-conjugated compounds. Following the ESIPT{,} the electron-donating ability of the core scaffold increases{,} which results in a substantially red-shifted emission in the NIR region{,} while increasing the oscillator strength. The electron-accepting units play a vital role to achieve intense and red-shifted emission from the ESIPT state. The strapped dialkylamine chain that forms an intramolecular hydrogen bond is also essential to induce the ESIPT. Moreover{,} an extended A-[small pi]-D-[small pi]-A skeleton enables two-photon excitation with the NIR light. One of the derivatives that satisfy these features{,} i.e.{,} borylethenyl-substituted 5{,} exhibited an intense NIR emission in polar solvents such as acetone ([small lambda]em = 708 nm{,} [capital Phi]F = 0.55) with a strong two-photon-absorption band in the NIR region.}, + Author = {Suzuki, Naoya and Suda, Kayo and Yokogawa, Daisuke and Kitoh-Nishioka, Hirotaka and Irle, Stephan and Ando, Akihiro and Abegao, Luis M. G. and Kamada, Kenji and Fukazawa, Aiko and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 13:46:25 +0000}, + Date-Modified = {2018-03-13 13:46:36 +0000}, + Doi = {10.1039/C8SC00066B}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {2666--2673}, + Publisher = {The Royal Society of Chemistry}, + Title = {Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold}, + Url = {http://dx.doi.org/10.1039/C8SC00066B}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00066B}} + +@article{Sta16b, + Abstract = {A series of new amino (NH)-type intramolecular hydrogen-bonding (H-bonding) compounds have been strategically designed and synthesized. These molecules comprise a 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline moiety{,} in which one of the amino hydrogens was replaced with substituents of different electronic properties. This{,} together with the versatile capability for modifying the parent moiety{,} makes feasible comprehensive spectroscopy and dynamics studies of excited-state intramolecular proton transfer (ESIPT) as a function of N-H acidity. Different from other (NH)-type ESIPT systems where the ESIPT rate and exergonicity increase with an increase in the N-H acidity and hence the H-bonding strength{,} the results reveal an irregular relationship among ESIPT dynamics{,} thermodynamics and H-bond strength. This discrepancy may be rationalized by the localized zwitterionic nature of 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline in the proton-transfer tautomer form{,} which is different from the [small pi]-delocalized tautomer form in other (NH)-type ESIPT systems.}, + Author = {Stasyuk, Anton J. and Chen, Yi-Ting and Chen, Chi-Lin and Wu, Pei-Jhen and Chou, Pi-Tai}, + Date-Added = {2018-03-13 13:45:45 +0000}, + Date-Modified = {2018-03-13 13:45:56 +0000}, + Doi = {10.1039/C6CP05236C}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {24428--24436}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new class of N-H excited-state intramolecular proton transfer (ESIPT) molecules bearing localized zwitterionic tautomers}, + Url = {http://dx.doi.org/10.1039/C6CP05236C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05236C}} + +@article{Sta83, + Author = {D. Stahel and M. Leoni and K. Dressler}, + Date-Added = {2018-03-12 15:33:41 +0000}, + Date-Modified = {2018-03-12 15:34:29 +0000}, + Doi = {10.1063/1.446166}, + Eprint = {https://doi.org/10.1063/1.446166}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2541--2558}, + Title = {Nonadiabatic Representations of the $^1\Sigma^+_u$ and $^1\Pi_u$ States of the N$_2$ Molecule}, + Url = {https://doi.org/10.1063/1.446166}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.446166}} + +@article{Pon17, + Author = {Ponce-Vargas, Miguel and Azarias, Clo{\'e} and Jacquemin, Denis and Le Guennic, Boris}, + Date-Added = {2018-03-11 05:14:39 +0000}, + Date-Modified = {2018-03-11 05:14:53 +0000}, + Doi = {10.1021/acs.jpcb.7b09698}, + Eprint = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Journal = {J. Phys. Chem. B}, + Number = {48}, + Pages = {10850--10858}, + Title = {Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing}, + Url = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.7b09698}} + +@article{Odd85, + Author = {Jens Oddershede and Norbert E. Gr{\=u}ner and Geerd H.F. Diercksen}, + Date-Added = {2018-03-10 05:47:01 +0000}, + Date-Modified = {2018-03-21 10:09:55 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(85)87039-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {303--310}, + Title = {Comparison Between Equation of Motion and Polarization Propagator Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Volume = {97}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(85)87039-7}} + +@article{Shi13b, + Author = {Shi, De-Heng and Li, Wen-Tao and Sun, Jin-Feng and Zhu, Zun-Lue}, + Date-Added = {2018-03-09 09:56:31 +0000}, + Date-Modified = {2018-03-09 09:56:43 +0000}, + Doi = {10.1002/qua.24036}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {potential energy curve, spectroscopic parameter, relativistic correction, core-valence correlation correction, molecular constant}, + Number = {7}, + Pages = {934--942}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule}, + Url = {http://dx.doi.org/10.1002/qua.24036}, + Volume = {113}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24036}} + +@article{Chie18, + Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.}, + Date-Added = {2018-03-06 08:57:11 +0000}, + Date-Modified = {2018-03-27 06:53:27 +0000}, + Doi = {10.1021/acs.jpca.8b01554}, + Eprint = {https://doi.org/10.1021/acs.jpca.8b01554}, + Journal = {The Journal of Physical Chemistry A}, + Number = {10}, + Pages = {2714--2722}, + Title = {Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction}, + Url = {https://doi.org/10.1021/acs.jpca.8b01554}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}} + +@article{Ohu04, + Author = {Ohulchanskyy, Tymish Y. and Donnelly, David J. and Detty, Michael R. and Prasad, Paras N.}, + Date-Added = {2018-03-05 21:15:59 +0000}, + Date-Modified = {2018-03-05 21:16:13 +0000}, + Doi = {10.1021/jp0370674}, + Eprint = {https://doi.org/10.1021/jp0370674}, + Journal = {J. Phys. Chem. B}, + Number = {25}, + Pages = {8668--8672}, + Title = {Heteroatom Substitution Induced Changes in Excited-State Photophysics and Singlet Oxygen Generation in Chalcogenoxanthylium Dyes:  Effect of Sulfur and Selenium Substitutions}, + Url = {https://doi.org/10.1021/jp0370674}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0370674}} + +@article{Det04, + Author = {Michael R Detty and Paras N Prasad and David J Donnelly and Tymish Ohulchanskyy and Scott L Gibson and Russell Hilf}, + Date-Added = {2018-03-05 21:15:22 +0000}, + Date-Modified = {2018-03-05 21:15:40 +0000}, + Doi = {https://doi.org/10.1016/j.bmc.2004.03.029}, + Issn = {0968-0896}, + Journal = {Bioorg. Med Chem.}, + Keywords = {Photodynamic therapy, Anticancer drugs, Photosensitizers, Tetramethylrosamines, Thioxanthylium, Selenoxanthylium}, + Number = {10}, + Pages = {2537--2544}, + Title = {Synthesis, properties, and photodynamic properties in vitro of heavy-chalcogen analogues of tetramethylrosamine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Volume = {12}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bmc.2004.03.029}} + +@article{Che17, + Author = {Chen, Hua and Dong, Baoli and Tang, Yonghe and Lin, Weiying}, + Date-Added = {2018-03-05 21:03:45 +0000}, + Date-Modified = {2018-03-05 21:03:54 +0000}, + Doi = {10.1021/acs.accounts.7b00087}, + Eprint = {https://doi.org/10.1021/acs.accounts.7b00087}, + Journal = {Acc. Chem. Res.}, + Note = {PMID: 28492303}, + Number = {6}, + Pages = {1410--1422}, + Title = {A Unique ``Integration'' Strategy for the Rational Design of Optically Tunable Near-Infrared Fluorophores}, + Url = {https://doi.org/10.1021/acs.accounts.7b00087}, + Volume = {50}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.7b00087}} + +@article{Sun16, + Author = {Sun, Wen and Guo, Shigang and Hu, Chong and Fan, Jiangli and Peng, Xiaojun}, + Date-Added = {2018-03-05 21:00:57 +0000}, + Date-Modified = {2018-03-05 21:01:09 +0000}, + Doi = {10.1021/acs.chemrev.6b00001}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Journal = {Chem. Rev.}, + Note = {PMID: 27314280}, + Number = {14}, + Pages = {7768--7817}, + Title = {Recent Development of Chemosensors Based on Cyanine Platforms}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00001}} + +@article{Hon17, + Author = {Hong, Guosong and Antaris, Alexander L. and Dai, Hongjie}, + Date = {2017/01/10/online}, + Date-Added = {2018-03-05 20:57:46 +0000}, + Date-Modified = {2018-03-11 05:01:46 +0000}, + Day = {10}, + Journal = {Nature Bio Eng.}, + L3 = {10.1038/s41551-016-0010; https://www.nature.com/articles/s41551-016-0010#supplementary-information}, + M3 = {Review Article}, + Month = {01}, + Pages = {0010}, + Publisher = {Macmillan Publishers Limited SN -}, + Title = {Near-infrared fluorophores for biomedical imaging}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1038/s41551-016-0010}, + Volume = {1}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1038/s41551-016-0010}} + +@article{Cha91b, + Author = {Lek Chantranupong and Gerhard Hirsch and Robert J. Buenker and Mineo Kimura and Michael A. Dillon}, + Date-Added = {2018-03-05 07:55:29 +0000}, + Date-Modified = {2018-03-21 10:09:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)89038-C}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {13--21}, + Title = {Theoretical Study of the Electronic Spectrum of Ammonia: Generalized Oscillator Strength Calculations for the $A$-$X$ Transition}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Volume = {154}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)89038-C}} + +@article{Abu84, + Abstract = {Near-threshold electron-impact excitation of ammonia and methylamine have been explored in a trapped-electron spectrometer. The lowest triplet state in each molecule lies 0.4 eV below the singlet state{,} consistent with the accepted Rydberg description of the state.}, + Author = {Abuain, Taher and Walker, Isobel C. and Dance, Donald F.}, + Date-Added = {2018-03-05 06:58:39 +0000}, + Date-Modified = {2018-03-21 10:09:04 +0000}, + Doi = {10.1039/F29848000641}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {641--645}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet State in Ammonia and Methylamine Detected by Electron-Impact Excitation}, + Url = {http://dx.doi.org/10.1039/F29848000641}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29848000641}} + +@article{Ben91, + Author = {Mondher Ben Arfa and Michel Tronc}, + Date-Added = {2018-03-05 06:55:37 +0000}, + Date-Modified = {2018-03-05 06:56:13 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)87014-M}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {143--148}, + Title = {Lowest Energy Triplet States of Group Vb Hydrides: NH$_3$ (ND$_3$) and PH$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Volume = {155}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)87014-M}} + +@article{Har71, + Author = {William R. Harshbarger}, + Date-Added = {2018-03-05 06:46:30 +0000}, + Date-Modified = {2018-03-05 06:46:47 +0000}, + Doi = {10.1063/1.1675207}, + Eprint = {https://doi.org/10.1063/1.1675207}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2504-2509}, + Title = {Identification of the $\tilde{C}$ State of Ammonia by Electron Impact Spectroscopy}, + Url = {https://doi.org/10.1063/1.1675207}, + Volume = {54}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1675207}} + +@article{Kim68, + Author = {Kim, Yong-Ki and Inokuti, Mitio and Chamberlain, George E. and Mielczarek, S. R.}, + Date-Added = {2018-03-05 06:44:53 +0000}, + Date-Modified = {2018-03-05 06:44:57 +0000}, + Doi = {10.1103/PhysRevLett.21.1146}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {0}, + Pages = {1146--1148}, + Publisher = {American Physical Society}, + Title = {Minima of Generalized Oscillator Strengths}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Volume = {21}, + Year = {1968}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Bdsk-Url-2 = {https://dx.doi.org/10.1103/PhysRevLett.21.1146}} + +@article{Ske65, + Author = {Ausma Skerbele and Edwin N. Lassettre}, + Date-Added = {2018-03-05 06:42:50 +0000}, + Date-Modified = {2018-03-21 10:08:30 +0000}, + Doi = {10.1063/1.1695705}, + Eprint = {https://doi.org/10.1063/1.1695705}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {395--401}, + Title = {Electron-Impact Spectra}, + Url = {https://doi.org/10.1063/1.1695705}, + Volume = {42}, + Year = {1965}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1695705}} + +@article{Bar97, + Author = {Rodney J. Bartlett and Janet E. Del Bene and S.Ajith Perera and Rene{\'e}Peloquin Mattie}, + Date-Added = {2018-03-04 19:19:41 +0000}, + Date-Modified = {2018-03-27 06:51:30 +0000}, + Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects}, + Pages = {157--168}, + Title = {Ammonia: The Prototypical Lone Pair Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Volume = {400}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}} + +@article{Mul01, + Abstract = {{\enspace}The presence of low-lying Rydberg states interspersed among valence states constitutes a substantial challenge for the accurate quantum chemical calculation of electronically excited states because of the need to treat a relatively large number of states simultaneously. We present a general and efficient scheme that allows the treatment of a large number of Rydberg and valence states at the MR-CISD, MR-CISD+Q and MR-AQCC levels while using only a fraction of the size of the configuration space as compared to a full complete-active-space reference wave function. This scheme is applied to the calculation of vertical excitations and various avoided crossings between ten Rydberg and five valence singlet states of formaldehyde including transition dipole moments and oscillator strengths. Basis set effects, choice of configuration space and size-extensivity corrections have been considered. It is found that size-extensivity effects as computed by MR-CISD+Q and MR-AQCC play an important role especially for the description of the $\pi$$\pi$* state and for avoided crossings in which this state is involved.}, + Author = {M{\"u}ller, Thomas and Lischka, Hans}, + Date-Added = {2018-03-02 21:05:08 +0000}, + Date-Modified = {2018-03-02 21:05:25 +0000}, + Day = {01}, + Doi = {10.1007/s002140100286}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Oct}, + Number = {5}, + Pages = {369--378}, + Title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, + Url = {https://doi.org/10.1007/s002140100286}, + Volume = {106}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}} + +@book{:fb, + Date-Added = {2018-03-02 21:04:43 +0000}, + Date-Modified = {2018-03-02 21:04:43 +0000}, + Bdsk-File-1 = {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}} + +@book{Rob85b, + Author = {Melvin B. Robin}, + Date-Added = {2018-03-02 17:09:07 +0000}, + Date-Modified = {2018-03-02 17:09:28 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Publisher = {Academic Press}, + Title = {Higher Excited States of Polyatomic Molecules}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Wil80b, + Abstract = {Energy-loss spectra of C 2 H 4 and C 2 D 4 are presented covering the energy-loss range 6-11 eV, using incident electron energies in the range 5-100 eV above threshold, and scattering angles up to 60 degrees . Members of several optically assigned Rydberg series were identified, and their intensities measured at a number of scattering angles. Each transition was then classified as electric dipole or quadrupole allowed, and this information was used to assign the Rydberg orbitals involved. Four new triplet Rydberg states have been observed, and their assignments are also discussed. For two of the triplet states, more than one vibrational level was observed, and where possible the frequencies of the symmetric C=C stretch and CH 2 torsional modes were obtained. For the lowest triplet Rydberg state, the barrier to internal rotation of the CH 2 groups was estimated to be 0.08 eV.}, + Author = {D G Wilden and J Comer}, + Date-Added = {2018-03-02 16:57:01 +0000}, + Date-Modified = {2018-03-02 16:58:47 +0000}, + Journal = {J. Phys. B}, + Number = {5}, + Pages = {1009--1021}, + Title = {Rydberg States of C$_2$H$_4$ and C$_2$D$_4$ : Assignments Using the Technique of Low-Energy Electron Energy-Loss Spectroscopy}, + Url = {http://stacks.iop.org/0022-3700/13/i=5/a=026}, + Volume = {13}, + Year = {1980}, + Bdsk-Url-1 = {http://stacks.iop.org/0022-3700/13/i=5/a=026}} + +@article{Vee76, + Author = {Van Veen, E.H.}, + Date-Added = {2018-03-02 16:54:23 +0000}, + Date-Modified = {2018-03-02 16:54:40 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)85412-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {540--543}, + Title = {Low-energy electron-impact spectroscopy on ethylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Volume = {41}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)85412-7}} + +@article{Dre87, + Author = {R. Dressler and M. Allan}, + Date-Added = {2018-03-02 12:47:22 +0000}, + Date-Modified = {2018-03-02 15:22:45 +0000}, + Doi = {10.1063/1.452864}, + Eprint = {https://doi.org/10.1063/1.452864}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4510-4518}, + Title = {A Dissociative Electron Attachment, Electron Transmission, and Electron Energyâ€Loss Study of the Temporary Negative Ion of Acetylene}, + Url = {https://doi.org/10.1063/1.452864}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452864}} + +@article{Zha15c, + Author = {Zhang, Jianjian and Ning, Lulu and Liu, Jiting and Wang, Jianxi and Yu, Bianfei and Liu, Xiaoyan and Yao, Xiaojun and Zhang, Ziping and Zhang, Haixia}, + Date-Added = {2018-03-02 08:22:46 +0000}, + Date-Modified = {2018-03-02 08:22:57 +0000}, + Doi = {10.1021/acs.analchem.5b02527}, + Eprint = {https://doi.org/10.1021/acs.analchem.5b02527}, + Journal = {Anal. Chem.}, + Note = {PMID: 26274784}, + Number = {17}, + Pages = {9101-9107}, + Title = {Naked-Eye and Near-Infrared Fluorescence Probe for Hydrazine and Its Applications in In Vitro and In Vivo Bioimaging}, + Url = {https://doi.org/10.1021/acs.analchem.5b02527}, + Volume = {87}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.analchem.5b02527}} + +@article{Xie17, + Author = {Jun-Ying Xie and Chun-Yan Li and Yong-Fei Li and Ya-Jun Fu and Shi-Xin Nie and Hong-Yan Tan}, + Date-Added = {2018-03-02 08:18:10 +0000}, + Date-Modified = {2018-03-02 08:18:21 +0000}, + Doi = {https://doi.org/10.1016/j.dyepig.2016.09.046}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Near-infrared, Fluorescent chemosensor, Aluminum ion, Rhodamine, Bioimaging}, + Pages = {817--824}, + Title = {A near-infrared chemosensor for determination of trivalent aluminum ions in living cells and tissues}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Volume = {136}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2016.09.046}} + +@article{Xia16, + Abstract = {Three functional dyes based on a chromenylium skeleton were prepared. The chromenylium-based fluorophores were regarded as acceptor parts and the aniline served as donor parts; their pH-dependent fluorescent responses were used to evaluate the photoinduced electron transfer (PET) or intramolecular charge transfer (ICT) processes between the chromenylium-based fluorophores and aniline. Two chromenylium-indole hybrid functional dyes (1a-b) respectively showed a fluorescence enhancement and decrease with increasing acidity{,} while chromenylium-coumarin hybrid dye (1c) gave an OFF-ON response towards a gradually decreasing pH. The three dyes gave emissions at 675-850 nm when they were excited at 650 nm{,} and the calculated pKa values of 1a-c are 4.13{,} 3.15 and 2.48{,} respectively. The optical responses were also illustrated by (TD)DFT calculation; the OFF-ON emission of dye 1c was mainly controlled by the PET process{,} and both PET and ICT processes were found between the aniline parts and the chromenylium-indole parts in dyes 1a-b.}, + Author = {Xiao, Jin-Wei and Zhu, Wei-Jin and Sun, Ru and Xu, Yu-Jie and Ge, Jian-Feng}, + Date-Added = {2018-03-02 08:06:04 +0000}, + Date-Modified = {2018-03-02 08:06:14 +0000}, + Doi = {10.1039/C6RA19831G}, + Issue = {101}, + Journal = {RSC Adv.}, + Pages = {98985--98993}, + Publisher = {The Royal Society of Chemistry}, + Title = {Evaluation of electron or charge transfer processes between chromenylium-based fluorophores and protonated-deprotonated aniline}, + Url = {http://dx.doi.org/10.1039/C6RA19831G}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA19831G}} + +@article{Che16, + Abstract = {Hydrogen sulfide (H2S) and sulfite (SO32-) are two important sulfur-containing species that play different and important roles in industrial and biological processes. Accordingly{,} the development of efficient methods for simple{,} rapid{,} sensitive and selective monitoring of H2S and SO32- is of the utmost importance in both environmental and biological sciences. In this study{,} we developed a new dual functional probe NIR-DNP for discriminative detection of H2S and SO32-. This probe can sense H2S and SO32- via two different approaches{,} a significant near-infrared fluorescence enhancement and color change from purple to cyan induced by H2S as well as a visible color change from purple to colorless caused by SO32-. The detection limits of the probe NIR-DNP for H2S and SO32- in aqueous solutions were 36.53 nM and 33.33 nM{,} respectively. Competitive experiments demonstrated that the probe NIR-DNP had a high fluorescence selectivity for H2S and excellent colorimetric selectivity for SO32- over other analytes. The sensing mechanism of the probe toward H2S and SO32- was based on the H2S-induced thiolysis of dinitrophenyl ether and SO32--induced nucleophilic addition{,} respectively. Further investigation showed that the probe NIR-DNP could be used to develop an easy-to-prepare and easy-to-detect paper-based test strip for cheap and effective detection of SO32-. Also{,} the probe NIR-DNP has the potential to image exogenous and endogenous H2S in living cells.}, + Author = {Chen, Sheng and Ma, Chao and Yuan, Mao-Sen and Wang, Wenji and Wang, Dong-En and Chen, Shu-Wei and Wang, Jinyi}, + Date-Added = {2018-03-02 08:04:03 +0000}, + Date-Modified = {2018-03-02 08:05:07 +0000}, + Doi = {10.1039/C6RA15065A}, + Issue = {88}, + Journal = {RSC Adv.}, + Pages = {85529--85537}, + Publisher = {The Royal Society of Chemistry}, + Title = {A dual functional probe: sensitive fluorescence response to H2S and colorimetric detection for SO32-}, + Url = {http://dx.doi.org/10.1039/C6RA15065A}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA15065A}} + +@article{Zho17, + Author = {Zhou, Liyi and Wang, Qianqian and Tan, Yi and Lang, Matthew J. and Sun, Hongyan and Liu, Xiaogang}, + Date-Added = {2018-03-02 07:58:37 +0000}, + Date-Modified = {2018-03-02 07:58:45 +0000}, + Doi = {10.1002/chem.201701365}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescence, fluorescent probes, hydrogen sulphide, near-infrared, two-photon}, + Number = {36}, + Pages = {8736--8740}, + Title = {Rational Development of Near-Infrared Fluorophores with Large Stokes Shifts, Bright One-Photon, and Two-Photon Emissions for Bioimaging and Biosensing Applications}, + Url = {http://dx.doi.org/10.1002/chem.201701365}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201701365}} + +@article{Pal08, + Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban}, + Date-Added = {2018-03-02 06:46:12 +0000}, + Date-Modified = {2018-03-02 06:46:47 +0000}, + Doi = {10.1080/00268970802454786}, + Eprint = {https://doi.org/10.1080/00268970802454786}, + Journal = {Mol. Phys.}, + Number = {20}, + Pages = {2333--2344}, + Publisher = {Taylor & Francis}, + Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S}, + Url = {https://doi.org/10.1080/00268970802454786}, + Volume = {106}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}} + +@article{Rub08, + Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2018-03-02 06:44:42 +0000}, + Date-Modified = {2018-03-02 06:45:04 +0000}, + Doi = {10.1063/1.2837827}, + Eprint = {https://doi.org/10.1063/1.2837827}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104305}, + Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character}, + Url = {https://doi.org/10.1063/1.2837827}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}} + +@article{Sce18, + Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos}, + Date-Added = {2018-03-01 20:01:12 +0000}, + Date-Modified = {2018-03-27 06:54:04 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1395--1402}, + Title = {Deterministic Construction of Nodal Surfaces Within Quantum Monte Carlo: The Case of FeS}, + Volume = {14}, + Year = {2018}} + +@misc{QP, + Author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel}, + Date-Added = {2018-02-28 20:16:02 +0000}, + Date-Modified = {2018-02-28 20:16:02 +0000}, + Doi = {10.5281/zenodo.200970}, + Month = {Dec}, + Note = {\url{https://github.com/LCPQ/quantum_package}}, + Publisher = {Zenodo}, + Title = {Quantum Package v1.0}, + Url = {https://github.com/LCPQ/quantum_package}, + Year = {2016}, + Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package}, + Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}} + +@article{Zim17, + Author = {Zimmerman, Paul M.}, + Date-Added = {2018-02-28 20:04:02 +0000}, + Date-Modified = {2018-02-28 20:04:02 +0000}, + Doi = {10.1063/1.4977727}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {10}, + Pages = {104102}, + Publisher = {AIP Publishing}, + Title = {Incremental full configuration interaction}, + Url = {http://dx.doi.org/10.1063/1.4977727}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}} + +@article{Oht17, + Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya}, + Date-Added = {2018-02-28 20:03:41 +0000}, + Date-Modified = {2018-02-28 20:03:41 +0000}, + Doi = {10.1063/1.4993214}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034102}, + Publisher = {AIP Publishing}, + Title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, + Url = {http://dx.doi.org/10.1063/1.4993214}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}} + +@article{Per17, + Author = {Per, Manolo C. and Cleland, Deidre M.}, + Date-Added = {2018-02-28 20:03:23 +0000}, + Date-Modified = {2018-02-28 20:03:23 +0000}, + Doi = {10.1063/1.4981527}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {16}, + Pages = {164101}, + Publisher = {AIP Publishing}, + Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1063/1.4981527}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}} + +@article{Tub16, + Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta}, + Date-Added = {2018-02-28 20:03:01 +0000}, + Date-Modified = {2018-02-28 20:03:01 +0000}, + Doi = {10.1063/1.4955109}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {4}, + Pages = {044112}, + Publisher = {AIP Publishing}, + Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method}, + Url = {http://dx.doi.org/10.1063/1.4955109}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}} + +@article{Sch16, + Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.}, + Date-Added = {2018-02-28 20:02:35 +0000}, + Date-Modified = {2018-02-28 20:02:35 +0000}, + Doi = {10.1063/1.4948308}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = apr, + Number = {16}, + Pages = {161106}, + Shorttitle = {Communication}, + Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Urldate = {2017-11-17}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}} + +@article{Liu16b, + Author = {Liu, Wenjian and Hoffmann, Mark R.}, + Date-Added = {2018-02-28 20:02:02 +0000}, + Date-Modified = {2018-02-28 20:02:08 +0000}, + Doi = {10.1021/acs.jctc.5b01099}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {3}, + Pages = {1169--1178}, + Publisher = {American Chemical Society (ACS)}, + Title = {iCI: Iterative CI toward full CI}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b01099}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}} + +@article{Sce14, + Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-02-28 20:00:17 +0000}, + Doi = {10.1063/1.4903985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {24}, + Pages = {244110}, + Publisher = {AIP Publishing}, + Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, + Url = {http://dx.doi.org/10.1063/1.4903985}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}} + +@article{Sce16, + Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-03-02 04:02:12 +0000}, + Doi = {10.1002/jcc.24382}, + Issn = {0192-8651}, + Journal = {J. Comput. Chem.}, + Month = {Jun}, + Number = {20}, + Pages = {1866--1875}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo with Very Large Multideterminant Wavefunctions}, + Url = {http://dx.doi.org/10.1002/jcc.24382}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}} + +@article{Gar17b, + Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, + Date-Added = {2018-02-28 19:59:37 +0000}, + Date-Modified = {2018-03-02 04:02:41 +0000}, + Doi = {10.1063/1.4992127}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034101}, + Publisher = {AIP Publishing}, + Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.4992127}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Gar17, + Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony}, + Date-Added = {2018-02-28 19:59:01 +0000}, + Date-Modified = {2018-02-28 19:59:01 +0000}, + Doi = {10.1063/1.4980034}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {154107}, + Publisher = {AIP Publishing}, + Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster}, + Url = {http://dx.doi.org/10.1063/1.4980034}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} + +@inbook{Caf16b, + Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + Booktitle = {Recent Progress in Quantum Monte Carlo}, + Chapter = {2}, + Date-Added = {2018-02-28 19:58:53 +0000}, + Date-Modified = {2018-02-28 19:58:53 +0000}, + Doi = {10.1021/bk-2016-1234.ch002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-2016-1234.ch002}, + Pages = {15-46}, + Title = {Using CIPSI Nodes in Diffusion Monte Carlo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Year = {2016}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} + +@article{Caf14, + Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + Date-Added = {2018-02-28 19:58:46 +0000}, + Date-Modified = {2018-02-28 19:58:46 +0000}, + Doi = {10.1021/ct5004252}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Dec}, + Number = {12}, + Pages = {5286--5296}, + Publisher = {American Chemical Society (ACS)}, + Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule}, + Url = {http://dx.doi.org/10.1021/ct5004252}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} + +@article{Caf16, + Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, + Date-Added = {2018-02-28 19:58:39 +0000}, + Date-Modified = {2018-03-02 04:01:36 +0000}, + Doi = {10.1063/1.4947093}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {151103}, + Publisher = {AIP Publishing}, + Title = {Toward an Improved Control of the Fixed-Node Error in Quantum Monte Carlo: The Case of the Water Molecule}, + Url = {http://dx.doi.org/10.1063/1.4947093}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} + +@article{Gin13, + Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:00:52 +0000}, + Doi = {10.1139/cjc-2013-0017}, + Issn = {1480-3291}, + Journal = {Can. J. Chem.}, + Month = {Sep}, + Number = {9}, + Pages = {879--885}, + Publisher = {Canadian Science Publishing}, + Title = {Using Perturbatively Selected Configuration Interaction in Quantum Monte Carlo Calculations}, + Url = {http://dx.doi.org/10.1139/cjc-2013-0017}, + Volume = {91}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} + +@article{Gin15, + Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:01:13 +0000}, + Doi = {10.1063/1.4905528}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {4}, + Pages = {044115}, + Publisher = {AIP Publishing}, + Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve of the Fluorine Molecule F$_2$ Using Selected Configuration Interaction Trial Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.4905528}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} + +@article{Gin16, + Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4940781}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Feb}, + Number = {6}, + Pages = {064101}, + Publisher = {AIP Publishing}, + Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, + Url = {http://dx.doi.org/10.1063/1.4940781}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}} + +@article{Gin17a, + Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4984616}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {22}, + Pages = {224108}, + Publisher = {AIP Publishing}, + Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + Url = {http://dx.doi.org/10.1063/1.4984616}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}} + +@article{Gin17b, + Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1016/j.comptc.2017.03.001}, + Issn = {2210-271X}, + Journal = {Computational and Theoretical Chemistry}, + Month = {Sep}, + Pages = {134--140}, + Publisher = {Elsevier BV}, + Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, + Volume = {1116}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} + +@article{Boo09, + Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, + Date-Added = {2018-02-28 19:56:23 +0000}, + Date-Modified = {2018-02-28 19:56:23 +0000}, + Doi = {10.1063/1.3193710}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = aug, + Number = {5}, + Pages = {054106}, + Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, + Title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space}, + Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Urldate = {2017-11-13}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}} + +@article{Abr05, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2018-02-28 19:56:03 +0000}, + Date-Modified = {2018-02-28 19:56:03 +0000}, + Doi = {10.1016/j.cplett.2005.06.107}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Aug}, + Number = {1-3}, + Pages = {121--124}, + Publisher = {Elsevier BV}, + Title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + Volume = {412}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{Kno15, + Author = {Knowles, Peter J.}, + Date-Added = {2018-02-28 19:55:42 +0000}, + Date-Modified = {2018-02-28 19:55:42 +0000}, + Doi = {10.1080/00268976.2014.1003621}, + Issn = {1362-3028}, + Journal = {Mol. Phys.}, + Month = {Jan}, + Number = {13-14}, + Pages = {1655--1660}, + Publisher = {Informa UK Limited}, + Title = {Compressive sampling in configuration interaction wavefunctions}, + Url = {http://dx.doi.org/10.1080/00268976.2014.1003621}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}} + +@article{Byt09, + Author = {Bytautas, Laimutis and Ruedenberg, Klaus}, + Date-Added = {2018-02-28 19:55:05 +0000}, + Date-Modified = {2018-02-28 19:55:05 +0000}, + Doi = {10.1016/j.chemphys.2008.11.021}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1-3}, + Pages = {64--75}, + Publisher = {Elsevier BV}, + Title = {A priori identification of configurational deadwood}, + Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, + Volume = {356}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} + +@article{Bun06, + Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon}, + Date-Added = {2018-02-28 19:54:51 +0000}, + Date-Modified = {2018-02-28 19:54:51 +0000}, + Doi = {10.1063/1.2207621}, + File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = jul, + Number = {1}, + Pages = {014108}, + Title = {Select-divide-and-conquer method for large-scale configuration interaction}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Urldate = {2017-11-17}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}} + +@article{Eva14, + Author = {Evangelista, Francesco A.}, + Date-Added = {2018-02-28 19:54:23 +0000}, + Date-Modified = {2018-02-28 19:54:26 +0000}, + Doi = {10.1063/1.4869192}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {12}, + Pages = {124114}, + Publisher = {AIP Publishing}, + Title = {Adaptive multiconfigurational wave functions}, + Url = {http://dx.doi.org/10.1063/1.4869192}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}} + +@article{Hol16, + Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-02-28 19:53:27 +0000}, + Doi = {10.1021/acs.jctc.6b00407}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Aug}, + Number = {8}, + Pages = {3674--3680}, + Publisher = {American Chemical Society (ACS)}, + Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00407}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}} + +@article{Hol17, + Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-03-02 04:03:27 +0000}, + Doi = {10.1063/1.4998614}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Oct}, + Number = {16}, + Pages = {164111}, + Publisher = {AIP Publishing}, + Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction}, + Url = {http://dx.doi.org/10.1063/1.4998614}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}} + +@article{Sha17, + Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:52:58 +0000}, + Date-Modified = {2018-02-28 19:53:02 +0000}, + Doi = {10.1021/acs.jctc.6b01028}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {4}, + Pages = {1595--1604}, + Publisher = {American Chemical Society (ACS)}, + Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}} + +@article{Ill88, + Author = {Illas, F. and Rubio, J. and Ricart, J. M.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + Doi = {10.1063/1.455405}, + File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {10}, + Pages = {6376--6384}, + Title = {Approximate natural orbitals and the convergence of a second order multireference manyâ€body perturbation theory ({CIPSI}) algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.455405}, + Urldate = {2017-11-14}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}} + +@article{Pov92, + Author = {Povill, A. and Rubio, J. and Illas, F.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html}, + Journal = {Theor. Chem. Acc.}, + Number = {3}, + Pages = {229--238}, + Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm}, + Volume = {82}, + Year = {1992}} + +@article{Cim85, + Author = {Cimiraglia, Renzo}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + Doi = {10.1063/1.449362}, + File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {4}, + Pages = {1746--1749}, + Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques}, + Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.449362}, + Urldate = {2017-11-14}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}} + +@article{Cim87, + Author = {Cimiraglia, Renzo and Persico, Maurizio}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf}, + Journal = {J. Comput. Chem.}, + Number = {1}, + Pages = {39--47}, + Shorttitle = {Recent advances in multireference second order perturbation {CI}}, + Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited}, + Volume = {8}, + Year = {1987}} + +@article{Eva83, + Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:50:55 +0000}, + Date-Modified = {2018-03-02 04:00:36 +0000}, + Doi = {10.1016/0301-0104(83)85011-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1}, + Pages = {91--102}, + Publisher = {Elsevier BV}, + Title = {Convergence of an Improved CIPSI Algorithm}, + Url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}, + Volume = {75}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}} + +@article{Hur73, + Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.}, + Date-Added = {2018-02-28 19:50:18 +0000}, + Date-Modified = {2018-03-21 10:08:07 +0000}, + Doi = {10.1063/1.1679199}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {12}, + Pages = {5745--5759}, + Publisher = {AIP Publishing}, + Title = {Iterative Perturbation Calculations of Ground and Excited State Energies from Multiconfigurational Zeroth-Order Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.1679199}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}} + +@article{Whi69, + Author = {Whitten, J. L. and Hackmeyer, Melvyn}, + Date-Added = {2018-02-28 19:50:00 +0000}, + Date-Modified = {2018-02-28 19:50:04 +0000}, + Doi = {10.1063/1.1671985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {12}, + Pages = {5584--5596}, + Publisher = {AIP Publishing}, + Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde}, + Url = {http://dx.doi.org/10.1063/1.1671985}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}} + +@article{Ben69, + Author = {Bender, Charles F. and Davidson, Ernest R.}, + Date-Added = {2018-02-28 19:49:13 +0000}, + Date-Modified = {2018-02-28 19:49:17 +0000}, + Doi = {10.1103/physrev.183.23}, + Issn = {0031-899X}, + Journal = {Phys. Rev.}, + Month = {Jul}, + Number = {1}, + Pages = {23--30}, + Publisher = {American Physical Society (APS)}, + Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides}, + Url = {http://dx.doi.org/10.1103/physrev.183.23}, + Volume = {183}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}} + +@article{Kuc91, + Abstract = {The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.}, + Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.}, + Date-Added = {2018-02-28 19:39:25 +0000}, + Date-Modified = {2018-03-02 03:59:51 +0000}, + Day = {01}, + Doi = {10.1007/BF01117419}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Jul}, + Number = {4}, + Pages = {387--405}, + Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, + Url = {https://doi.org/10.1007/BF01117419}, + Volume = {80}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}} + +@article{Pro10, + Author = {Prochnow, Eric and Harding, Michael E. and Gauss, J{\"u}rgen}, + Date-Added = {2018-02-28 19:38:50 +0000}, + Date-Modified = {2018-02-28 19:39:03 +0000}, + Doi = {10.1021/ct1002016}, + Eprint = {https://doi.org/10.1021/ct1002016}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2339--2347}, + Title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies}, + Url = {https://doi.org/10.1021/ct1002016}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct1002016}} + +@article{Nog87, + Author = {Jozef Noga and Rodney J. Bartlett}, + Date-Added = {2018-02-28 19:38:03 +0000}, + Date-Modified = {2018-03-02 03:59:32 +0000}, + Doi = {10.1063/1.452353}, + Eprint = {https://doi.org/10.1063/1.452353}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7041--7050}, + Title = {The Full CCSDT Model for Molecular Electronic Structure}, + Url = {https://doi.org/10.1063/1.452353}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}} + +@article{Rol13, + Author = {Zolt{\'a}n Rolik and L{\'o}r{\'a}nt Szegedy and Istv{\'a}n Ladj{\'a}nszki and Bence Lad{\'o}czki and Mih{\'a}ly K{\'a}llay}, + Date-Added = {2018-02-28 19:33:05 +0000}, + Date-Modified = {2018-03-02 03:58:59 +0000}, + Doi = {10.1063/1.4819401}, + Eprint = {https://doi.org/10.1063/1.4819401}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094105}, + Title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals}, + Url = {https://doi.org/10.1063/1.4819401}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4819401}} + +@misc{Gaussian16, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox}, + Date-Added = {2018-02-28 19:29:08 +0000}, + Date-Modified = {2018-02-28 19:29:08 +0000}, + Note = {Gaussian Inc. Wallingford CT}, + Title = {Gaussian 16 {R}evision {A}.03}, + Year = {2016}} + +@article{Pur82, + Author = {Purvis III, G. P. and Bartlett, R. J.}, + Date-Added = {2018-02-28 19:23:21 +0000}, + Date-Modified = {2018-03-02 03:57:52 +0000}, + Doi = {10.1063/1.443164}, + Eprint = {https://doi.org/10.1063/1.443164}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1910--1918}, + Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples}, + Url = {https://doi.org/10.1063/1.443164}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}} + +@misc{cfour, + Date-Added = {2018-02-28 19:17:35 +0000}, + Date-Modified = {2018-02-28 19:21:03 +0000}, + Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}} + +@article{She09b, + Author = {Jun Shen and Shuhua Li}, + Date-Added = {2018-02-28 15:27:27 +0000}, + Date-Modified = {2018-03-21 10:12:19 +0000}, + Doi = {10.1063/1.3256297}, + Eprint = {https://doi.org/10.1063/1.3256297}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174101}, + Title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States}, + Url = {https://doi.org/10.1063/1.3256297}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}} + +@article{Dom13, + Author = {Dom{\'\i}nguez, A. and Aradi, B. and Frauenheim, T. and Lutsker, V. and Niehaus, T. A.}, + Date-Added = {2018-02-28 15:17:36 +0000}, + Date-Modified = {2018-03-02 03:50:28 +0000}, + Doi = {10.1021/ct400123t}, + Eprint = {https://doi.org/10.1021/ct400123t}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4901--4914}, + Title = {Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach}, + Url = {https://doi.org/10.1021/ct400123t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400123t}} + +@article{Yan14b, + Author = {Yang Yang and Degao Peng and Jianfeng Lu and Weitao Yang}, + Date-Added = {2018-02-28 15:14:00 +0000}, + Date-Modified = {2018-03-02 03:55:52 +0000}, + Doi = {10.1063/1.4895792}, + Eprint = {https://doi.org/10.1063/1.4895792}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124104}, + Title = {Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark Studies}, + Url = {https://doi.org/10.1063/1.4895792}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4895792}} + +@article{Mai16, + Author = {Toni M. Maier and Hilke Bahmann and Alexei V. Arbuznikov and Martin Kaupp}, + Date-Added = {2018-02-28 14:43:50 +0000}, + Date-Modified = {2018-03-21 10:07:22 +0000}, + Doi = {10.1063/1.4941919}, + Eprint = {https://doi.org/10.1063/1.4941919}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074106}, + Title = {Validation of Local Hybrid Functionals for TDDFT Calculations of Electronic Excitation Energies}, + Url = {https://doi.org/10.1063/1.4941919}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941919}} + +@article{Ris17, + Author = {Varun Rishi and Ajith Perera and Marcel Nooijen and Rodney J. Bartlett}, + Date-Added = {2018-02-28 14:35:52 +0000}, + Date-Modified = {2018-03-02 03:56:45 +0000}, + Doi = {10.1063/1.4979078}, + Eprint = {https://doi.org/10.1063/1.4979078}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144104}, + Title = {Excited States from Modified Coupled Cluster Methods: Are They Any Better Than EOM CCSD?}, + Url = {https://doi.org/10.1063/1.4979078}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4979078}} + +@article{Pie15, + Author = {Piotr Piecuch and Jared A. Hansen and Adeayo O. Ajala}, + Date-Added = {2018-02-28 14:26:19 +0000}, + Date-Modified = {2018-03-02 03:56:11 +0000}, + Doi = {10.1080/00268976.2015.1076901}, + Eprint = {https://doi.org/10.1080/00268976.2015.1076901}, + Journal = {Mol. Phys.}, + Number = {19-20}, + Pages = {3085--3127}, + Publisher = {Taylor & Francis}, + Title = {Benchmarking the Completely Renormalised Equation-Of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies}, + Url = {https://doi.org/10.1080/00268976.2015.1076901}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1076901}} + +@article{Taj16, + Author = {Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-02-28 14:20:12 +0000}, + Date-Modified = {2018-03-02 03:56:23 +0000}, + Doi = {10.1021/acs.jctc.6b00723}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00723}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5477--5482}, + Title = {Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States}, + Url = {https://doi.org/10.1021/acs.jctc.6b00723}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00723}} + +@article{Rob69, + Author = {M. B. Robin and Harold Basch and N. A. Kuebler and K. B. Wiberg and G. B. Ellison}, + Date-Added = {2018-02-20 20:27:41 +0000}, + Date-Modified = {2018-03-27 06:47:23 +0000}, + Doi = {10.1063/1.1671747}, + Eprint = {https://doi.org/10.1063/1.1671747}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {45--52}, + Title = {Optical Spectra of Small Rings. II. The Unsaturated Three-Membered Rings}, + Url = {https://doi.org/10.1063/1.1671747}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671747}} + +@article{Sau76, + Author = {Sauers, Isidor and Grezzo, Loretta A. and Staley, Stuart W. and Moore, John H.}, + Date-Added = {2018-02-20 20:24:15 +0000}, + Date-Modified = {2018-03-27 06:47:51 +0000}, + Doi = {10.1021/ja00430a036}, + Eprint = {https://doi.org/10.1021/ja00430a036}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {4218--4222}, + Title = {Low-Energy Singlet-Triplet and Singlet-Singlet Transitions in Cycloalkenes}, + Url = {https://doi.org/10.1021/ja00430a036}, + Volume = {98}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00430a036}} + +@article{Mcg71, + Author = {McGlynn, Sean P. and Rabalais, John W. and McDonald, Jimmie R. and Scherr, V. M.}, + Date-Added = {2018-02-20 19:39:40 +0000}, + Date-Modified = {2018-03-27 06:48:12 +0000}, + Doi = {10.1021/cr60269a004}, + Eprint = {https://doi.org/10.1021/cr60269a004}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {73--108}, + Title = {Electronic Spectoscopy of Isoelectronic Molecules. II. Linear Triatomic Groupings Containing Sixteen Valence Electrons}, + Url = {https://doi.org/10.1021/cr60269a004}, + Volume = {71}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr60269a004}} + +@article{Hab95, + Author = {Marie P. Habas and Alain Dargelos}, + Date-Added = {2018-02-20 19:28:26 +0000}, + Date-Modified = {2018-03-27 06:49:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(95)00197-V}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {177--182}, + Title = {Ab Initio CI Calculations of Electronic and Vibrational Spectra of Diazomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Volume = {199}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00197-V}} + +@article{Fru76, + Author = {Robert P. Frueholz and Wayne M. Flicker and Aron Kuppermann}, + Date-Added = {2018-02-20 18:35:10 +0000}, + Date-Modified = {2018-03-27 06:47:07 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)80254-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {57--60}, + Title = {Excited Electronic States of Ketene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Volume = {38}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)80254-0}} + +@article{Rit89, + Author = {Magnus Rittby and Sourav Pal and Rodney J. Bartlett}, + Date-Added = {2018-02-20 18:29:52 +0000}, + Date-Modified = {2018-03-27 06:49:55 +0000}, + Doi = {10.1063/1.455873}, + Eprint = {https://doi.org/10.1063/1.455873}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3214--3220}, + Title = {Multireference Coupled-Cluster Method: Ionization Potentials and Excitation Energies for Ketene and Diazomethane}, + Url = {https://doi.org/10.1063/1.455873}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455873}} + +@article{Fed07, + Author = {Fedorov, Igor and Koziol, Lucas and Li, Guosheng and Parr, Jessica A. and Krylov, Anna I. and Reisler, Hanna}, + Date-Added = {2018-02-20 18:27:05 +0000}, + Date-Modified = {2018-03-27 06:49:02 +0000}, + Doi = {10.1021/jp071590r}, + Eprint = {https://doi.org/10.1021/jp071590r}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {4557--4566}, + Title = {Theoretical and Experimental Investigations of the Electronic Rydberg States of Diazomethane:  Assignments and State Interactions}, + Url = {https://doi.org/10.1021/jp071590r}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp071590r}} + +@article{Dix66, + Abstract = {The absorption spectrum of ketene in the visible and near ultra-violet has been studied with absorption paths of up to 24 m atm. Diffuse bands extend to a long wavelength limit of 4735 A. The mean spacing between successive bands changes from 365+/-50 cm at higher frequencies to 475+/-20 cm at frequencies lower than 26000 cm{,} indicating the presence of two electronic transitions. SCF-MO calculations of the -electronic structure of ketene in the Pariser-Parr-Pople approximation confirm the assignment of these two absorptions to transitions to the two lowest excited states{,} which correlate with and states in the point group. The CCO molecular skeleton is presumed to be in-plane bent in both these excited states (point group ). The diffuse nature of the bands is attributed to predissociation{,} setting an upper limit of 61 kcal/mole for the lowest dissociation energy of ketene.}, + Author = {Dixon, R. N. and Kirby, G. H.}, + Date-Added = {2018-02-20 16:15:13 +0000}, + Date-Modified = {2018-02-20 16:15:21 +0000}, + Doi = {10.1039/TF9666201406}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {1406--1410}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption spectrum of ketene in the visible and near ultra-violet}, + Url = {http://dx.doi.org/10.1039/TF9666201406}, + Volume = {62}, + Year = {1966}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9666201406}} + +@article{Chi02, + Author = {Su-Yu Chiang and Mohammed Bahou and Yu-Jong Wu and Yuan-Pern Lee}, + Date-Added = {2018-02-20 16:05:11 +0000}, + Date-Modified = {2018-02-20 16:05:23 +0000}, + Doi = {10.1063/1.1497630}, + Eprint = {https://doi.org/10.1063/1.1497630}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4306--4316}, + Title = {Experimental and theoretical studies on Rydberg states of CH2CO in the region 120--220 nm}, + Url = {https://doi.org/10.1063/1.1497630}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1497630}} + +@article{Mer96, + Abstract = {The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first $\pi$ ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied $\sigma$ orbital to a $\pi$* orbital, while the other two are $\pi$ {\textrightarrow} $\pi$* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized within the scheme of two interacting double bonds. Comparisons are made between this and the previous theoretical calculations of the electronic spectra of related systems and also between the available experimental data of methylenecyclopropene in solution.}, + Author = {Merchant, Manuela and Gonz{\'a}lez-Luque, Remedios and Roos, Bj{\"o}rn O.}, + Date-Added = {2018-02-20 15:51:04 +0000}, + Date-Modified = {2018-02-20 15:51:11 +0000}, + Day = {01}, + Doi = {10.1007/BF00191645}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Sep}, + Number = {3}, + Pages = {143--154}, + Title = {A theoretical determination of the electronic spectrum of Methylenecyclopropene}, + Url = {https://doi.org/10.1007/BF00191645}, + Volume = {94}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00191645}} + +@article{Sta84, + Author = {Staley, Stuart W. and Norden, Timothy D.}, + Date-Added = {2018-02-20 15:47:45 +0000}, + Date-Modified = {2018-02-20 15:47:56 +0000}, + Doi = {10.1021/ja00324a065}, + Eprint = {https://doi.org/10.1021/ja00324a065}, + Journal = {J. Am. Chem. Soc.}, + Number = {12}, + Pages = {3699--3700}, + Title = {Synthesis and direct observation of methylenecyclopropane}, + Url = {https://doi.org/10.1021/ja00324a065}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00324a065}} + +@article{Dix65, + Abstract = {A spectrum of a metastable molecule has been observed in the region 6000 to 7100 {\AA} after flash photolysis of t-butyl nitrite. The analysis of this spectrum strongly suggests that the absorption is due to a Ï€* {\textemdash} n (N) transition of nitrosomethane, and that the largest geometry change on electronic excitation is an increase by about 8{\textdegree} in the CNO angle. Unusual vibrational features in this spectrum are interpreted in terms of a decrease in the barrier to torsion of the CH3 group about the CN bond from 940 {\textpm} 200 cm-1 in the ground state to 290 {\textpm} 50 cm-1 in the excited state.}, + Author = {Dixon, R. N. and Kroto, H. W.}, + Date-Added = {2018-02-20 15:38:15 +0000}, + Date-Modified = {2018-03-27 06:46:42 +0000}, + Doi = {10.1098/rspa.1965.0030}, + Eprint = {http://rspa.royalsocietypublishing.org/content/283/1394/423.full.pdf}, + Issn = {0080-4630}, + Journal = {Proc. R. Soc. Lond. A}, + Number = {1394}, + Pages = {423--432}, + Publisher = {The Royal Society}, + Title = {The Electronic Spectrum of Nitrosomethane, CH$_3$NO}, + Url = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Volume = {283}, + Year = {1965}, + Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Bdsk-Url-2 = {https://dx.doi.org/10.1098/rspa.1965.0030}} + +@article{Sch17, + Author = {Schwabe, Tobias and Goerigk, Lars}, + Date-Added = {2018-02-20 09:28:28 +0000}, + Date-Modified = {2018-03-02 03:50:10 +0000}, + Doi = {10.1021/acs.jctc.7b00386}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00386}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4307--4323}, + Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling}, + Url = {https://doi.org/10.1021/acs.jctc.7b00386}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}} + +@inbook{Roo07, + Author = {Roos, Bjorn O and Andersson, Kerstin and F{\"u}lscher, Markus P and Malmqvist, Per-ake and Serrano-Andres, Luis and Pierloot, Kristin and Merchan, Manuela}, + Booktitle = {Advances in Chemical Physics}, + Chapter = {5}, + Date-Added = {2018-02-20 09:24:16 +0000}, + Date-Modified = {2018-02-20 09:24:48 +0000}, + Doi = {10.1002/9780470141526.ch5}, + Isbn = {9780470141526}, + Keywords = {zeroth-order hamiltonian, multistate CASPT2, spectroscopy, carbonyl ligands, Cr2 Molecule}, + Pages = {219--331}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy}, + Url = {http://dx.doi.org/10.1002/9780470141526.ch5}, + Volume = {93}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/9780470141526.ch5}} + +@article{:oj, + Date-Added = {2018-02-20 09:24:09 +0000}, + Date-Modified = {2018-02-20 09:24:09 +0000}, + Bdsk-File-1 = {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}} + +@article{:eq, + Date-Added = {2018-02-20 09:23:29 +0000}, + Date-Modified = {2018-02-20 09:23:29 +0000}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAyLi4vLi4vLi4vRG93bmxvYWRzLzEwLjEwMDIlMkY5NzgwNDcwMTQxNTI2LmNoNS5iaWJPEQGMAAAAAAGMAAIAAAxNYWNpbnRvc2ggSEQAAAAAAAAAAAAAAAAAAAAAAAAAQkQAAf////8fMTAuMTAwMiUyRjk3ODA0NzAxNDE1MjYuY2g1LmJpYgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA/////wAAAAAAAAAAAAAAAAADAAIAAAogY3UAAAAAAAAAAAAAAAAACURvd25sb2FkcwAAAgA3LzpVc2VyczpEZW5pczpEb3dubG9hZHM6MTAuMTAwMiUyRjk3ODA0NzAxNDE1MjYuY2g1LmJpYgAADgBAAB8AMQAwAC4AMQAwADAAMgAlADIARgA5ADcAOAAwADQANwAwADEANAAxADUAMgA2AC4AYwBoADUALgBiAGkAYgAPABoADABNAGEAYwBpAG4AdABvAHMAaAAgAEgARAASADVVc2Vycy9EZW5pcy9Eb3dubG9hZHMvMTAuMTAwMiUyRjk3ODA0NzAxNDE1MjYuY2g1LmJpYgAAEwABLwAAFQACAAz//wAAAAgADQAaACQAWQAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAHp}} + +@article{:uk, + Date-Added = {2018-02-20 09:23:11 +0000}, + Date-Modified = {2018-02-20 09:23:11 +0000}, + Bdsk-File-1 = {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}} + +@article{Gwa95, + Author = {Steven R. Gwaltney and Rodney J. Bartlett}, + Date-Added = {2018-02-19 21:03:00 +0000}, + Date-Modified = {2018-03-21 10:13:36 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(95)00608-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {26--32}, + Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Volume = {241}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}} + +@article{Gon86, + Abstract = {The electronic spectrum of cyclopropene has been studied using multiconfigurational second-order perturbation theory (CASPT2) with extended ANO-type basis sets. The calculation comprises two valence states and the 3s, 3p, 3d members of the Rydberg series converging to the $\pi$ and $\sigma$ ionization limits. A total of twenty singlet and twenty triplet excited states have been analyzed. The results confirm the valence nature of the lowest energy singlet-singlet band and yield a conclusive assignment: the first dipole-allowed transition in cyclcopropene is due to absorption to a ($\sigma$ {\textrightarrow} $\pi$*) state. The ($\pi$ {\textrightarrow} $\pi$*) (V) state is interleaved among a number of Rydberg states in the most intense band of the system. The remaining spectral bands are due to Rydberg transitions of higher energy. The two lowest singlet-triplet transitions involve the same valence states. The results are in agreement with available experimental data and provide a number of new assignments of the experimental spectra.}, + Author = {Gonz{\'a}lez-Luque, R. and Merch{\'a}n, M. and Roos, B. O.}, + Date-Added = {2018-02-19 19:26:15 +0000}, + Date-Modified = {2018-02-19 19:26:52 +0000}, + Day = {01}, + Doi = {10.1007/BF01426417}, + Issn = {1431-5866}, + Journal = {Z. Physik D.}, + Month = {Sep}, + Number = {3}, + Pages = {311--316}, + Title = {Multiconfigurational perturbation theory (CASPT2) applied to the study of the low-lying singlet and triplet excited states of cyclopropene}, + Url = {https://doi.org/10.1007/BF01426417}, + Volume = {36}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01426417}} + +@article{:uq, + Date-Added = {2018-02-19 19:25:44 +0000}, + Date-Modified = {2018-02-19 19:25:44 +0000}, + Bdsk-File-1 = {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}} + +@article{Col17, + Abstract = {Fluorescent calcium probes are essential tools for studying the fluctuation of calcium ions in cells. Herein{,} we developed Ca-NIR{,} the first ratiometric calcium probe emitting in the near infrared region. This probe arose from the fusion of a BAPTA chelator and a dihydroxanthene-hemicyanine fluorophore. It is efficiently excited with common 630-640 nm lasers and displays two distinct emission bands depending on the calcium concentration (Kd = [similar]8 [small mu ]M). The physicochemical and spectroscopic properties of Ca-NIR allowed for ratiometric imaging of calcium distribution in live cells.}, + Author = {Collot, Mayeul and Ponsot, Flavien and Klymchenko, Andrey S.}, + Date-Added = {2018-02-16 09:06:13 +0000}, + Date-Modified = {2018-02-16 09:06:21 +0000}, + Doi = {10.1039/C7CC02418E}, + Issue = {45}, + Journal = {Chem. Commun.}, + Pages = {6117--6120}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ca-NIR: a ratiometric near-infrared calcium probe based on a dihydroxanthene-hemicyanine fluorophore}, + Url = {http://dx.doi.org/10.1039/C7CC02418E}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC02418E}} + +@article{Wro14, + Author = {Wrobel, Alexandra T. and Johnstone, Timothy C. and Deliz Liang, Alexandria and Lippard, Stephen J. and Rivera-Fuentes, Pablo}, + Date-Added = {2018-02-16 09:04:53 +0000}, + Date-Modified = {2018-02-16 09:05:05 +0000}, + Doi = {10.1021/ja500315x}, + Eprint = {https://doi.org/10.1021/ja500315x}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 24564324}, + Number = {12}, + Pages = {4697--4705}, + Title = {A Fast and Selective Near-Infrared Fluorescent Sensor for Multicolor Imaging of Biological Nitroxyl (HNO)}, + Url = {https://doi.org/10.1021/ja500315x}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja500315x}} + +@article{Par17, + Author = {Chul Soon Park and Tai Hwan Ha and Seon-Ae Choi and Duong Nguyen Nguyen and Seonmyeong Noh and Oh Seok Kwon and Chang-Soo Lee and Hyeonseok Yoon}, + Date-Added = {2018-02-16 08:39:30 +0000}, + Date-Modified = {2018-02-16 08:39:58 +0000}, + Doi = {https://doi.org/10.1016/j.bios.2016.09.093}, + Issn = {0956-5663}, + Journal = {Biosens. Bioelectron.}, + Keywords = {Self-immolation, Fluorescence, In vivo, Sensing, Hydrogen sulfide}, + Pages = {919--926}, + Title = {A near-infrared ``turn-on'' fluorescent probe with a self-immolative linker for the in vivo quantitative detection and imaging of hydrogen sulfide}, + Url = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Volume = {89}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bios.2016.09.093}} + +@article{Ped13, + Author = {Pedone, Alfonso}, + Date-Added = {2018-02-15 17:32:39 +0000}, + Date-Modified = {2018-02-15 17:32:44 +0000}, + Doi = {10.1021/ct4004349}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4087--4096}, + Title = {Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations}, + Url = {http://dx.doi.org/10.1021/ct4004349}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4004349}} + +@article{Imp08, + Author = {Improta, Roberto}, + Date-Added = {2018-02-15 17:31:18 +0000}, + Date-Modified = {2018-02-15 17:31:22 +0000}, + Doi = {10.1039/B718562F}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2656--2664}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Excited States of $\pi$-Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Aqueous Solution}, + Url = {http://dx.doi.org/10.1039/B718562F}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B718562F}} + +@article{Gui15b, + Author = {Guido, Ciro A. and Jacquemin, Denis and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2018-02-15 17:30:39 +0000}, + Date-Modified = {2018-02-15 17:30:49 +0000}, + Doi = {10.1021/acs.jctc.5b00679}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5782--5790}, + Title = {Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00679}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00679}} + +@article{Yua12b, + Author = {Yuan, Lin and Lin, Weiying and Zhao, Sheng and Gao, Wensha and Chen, Bin and He, Longwei and Zhu, Sasa}, + Date-Added = {2018-02-15 17:02:35 +0000}, + Date-Modified = {2018-02-15 17:02:48 +0000}, + Doi = {10.1021/ja305802v}, + Eprint = {https://doi.org/10.1021/ja305802v}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22816866}, + Number = {32}, + Pages = {13510--13523}, + Title = {A Unique Approach to Development of Near-Infrared Fluorescent Sensors for in Vivo Imaging}, + Url = {https://doi.org/10.1021/ja305802v}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja305802v}} + +@article{Yua12, + Author = {Yuan, Lin and Lin, Weiying and Yang, Yueting and Chen, Hua}, + Date-Added = {2018-02-15 17:01:46 +0000}, + Date-Modified = {2018-02-15 17:01:59 +0000}, + Doi = {10.1021/ja209292b}, + Eprint = {https://doi.org/10.1021/ja209292b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22176300}, + Number = {2}, + Pages = {1200--1211}, + Title = {A Unique Class of Near-Infrared Functional Fluorescent Dyes with Carboxylic-Acid-Modulated Fluorescence ON/OFF Switching: Rational Design, Synthesis, Optical Properties, Theoretical Calculations, and Applications for Fluorescence Imaging in Living Animals}, + Url = {https://doi.org/10.1021/ja209292b}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja209292b}} + +@article{Leg17, + Abstract = {Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches{,} we investigate the spectral properties of a large panel of BOIMPY dyes. BOIMPY derivatives constitute a new class of fluorophores that appeared only very recently [Angew. Chem. Int. Ed.{,} 2016{,} 55{,} 13340-13344] and display intriguing properties. First{,} we show that theory is able to reproduce experimental 0-0 energies with reasonable accuracy{,} and more importantly excellent consistency (R = 0.99). Next{,} by analyzing the nature of the excited-states{,} we show that the first electronic transition does not imply a significant charge-transfer character and significantly differs from the one of the parent BODIPYs. Third{,} we unravel the vibrational modes responsible for the specific band shapes of the BOIMPY derivatives. Finally{,} using theory to design new compounds{,} we propose substitution patterns leading to redshifted absorption spectra{,} up to ca. 1000 nm.}, + Author = {Le Guennic, Boris and Scalmani, Giovanni and Frisch, Michael J. and Laurent, Adele D. and Jacquemin, Denis}, + Date-Added = {2018-02-15 09:26:36 +0000}, + Date-Modified = {2018-02-15 14:11:04 +0000}, + Doi = {10.1039/C7CP01190C}, + Issue = {16}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10554--10561}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the optical properties of BOIMPY dyes using ab initio tools}, + Url = {http://dx.doi.org/10.1039/C7CP01190C}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP01190C}} + +@article{Ong17, + Author = {Ong, Michelle Jui Hsien and Debieu, Sylvain and Moreau, Mathieu and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:01:17 +0000}, + Date-Modified = {2018-02-15 09:01:24 +0000}, + Doi = {10.1002/asia.201700176}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {fluorescence, NIR dyes, nor-dihydroxanthene, protein labeling, water solubility}, + Number = {8}, + Pages = {936--946}, + Title = {Synthesis of N,N-Dialkylamino-nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores and Their First Water-Soluble and/or Bioconjugatable Analogues}, + Url = {http://dx.doi.org/10.1002/asia.201700176}, + Volume = {12}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201700176}} + +@article{Ong16, + Author = {Ong, Michelle Jui Hsien and Srinivasan, Rajavel and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:00:13 +0000}, + Date-Modified = {2018-02-15 09:00:23 +0000}, + Doi = {10.1021/acs.orglett.6b02564}, + Eprint = {https://doi.org/10.1021/acs.orglett.6b02564}, + Journal = {Org. Lett.}, + Note = {PMID: 27648671}, + Number = {19}, + Pages = {5122--5125}, + Title = {Divergent Synthesis of Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores through the Late-Stage Amination of a Bifunctional Precursor}, + Url = {https://doi.org/10.1021/acs.orglett.6b02564}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.orglett.6b02564}} + +@article{Rom16, + Author = {Anthony Romieu and Jean-Alexandre Richard}, + Date-Added = {2018-02-15 08:59:17 +0000}, + Date-Modified = {2018-02-15 09:00:13 +0000}, + Doi = {https://doi.org/10.1016/j.tetlet.2015.12.010}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Cascade reactions, NIR dyes, (Nor)dihydroxanthenes, Pyrylium dyes}, + Number = {3}, + Pages = {317--320}, + Title = {An expedient synthesis of N,N-dialkylamino-dihydroxanthene-pyrylium conjugated near-infrared fluorescent dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Volume = {57}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.tetlet.2015.12.010}} + +@article{Ric15, + Abstract = {We report a flexible de novo synthesis of phenolic dihydroxanthene fluorophores. The synthesis relies on a one-pot formation of an aldehyde intermediate which can be diversified in 60-70% overall yield{,} providing an efficient access to this family of near-infrared emitting fluorophores.}, + Author = {Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 08:58:07 +0000}, + Date-Modified = {2018-02-15 08:58:19 +0000}, + Doi = {10.1039/C5OB01223F}, + Issue = {30}, + Journal = {Org. Biomol. Chem.}, + Pages = {8169--8172}, + Publisher = {The Royal Society of Chemistry}, + Title = {De novo synthesis of phenolic dihydroxanthene near-infrared emitting fluorophores}, + Url = {http://dx.doi.org/10.1039/C5OB01223F}, + Volume = {13}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5OB01223F}} + +@article{Mar17, + Author = {Ivana Martini{\'c} and Svetlana V. Eliseeva and St{\'e}phane Petoud}, + Date-Added = {2018-02-15 08:57:02 +0000}, + Date-Modified = {2018-02-15 08:58:07 +0000}, + Doi = {https://doi.org/10.1016/j.jlumin.2016.09.058}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Near-infrared, Optical imaging, Organic probes, Fluorescent proteins, Quantum dots, Lanthanide(III)-based probes}, + Note = {LUMINET--- European Network on Luminescent Materials}, + Pages = {19--43}, + Title = {Near-infrared emitting probes for biological imaging: Organic fluorophores, quantum dots, fluorescent proteins, lanthanide(III) complexes and nanomaterials}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Volume = {189}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jlumin.2016.09.058}} + +@article{Fra03, + Author = {John V Frangioni}, + Date-Added = {2018-02-15 08:55:21 +0000}, + Date-Modified = {2018-02-15 08:56:13 +0000}, + Doi = {https://doi.org/10.1016/j.cbpa.2003.08.007}, + Issn = {1367-5931}, + Journal = {Curr. Opin. Chem. Biol.}, + Number = {5}, + Pages = {626--634}, + Title = {In vivo near-infrared fluorescence imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Volume = {7}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cbpa.2003.08.007}} + +@article{Mac11, + Author = {Macarron, Ricardo and Banks, Martyn N. and Bojanic, Dejan and Burns, David and Cirovic, Dragan A. and Garyantes, Tina and Green, Darren V. S. and Hertzberg, Robert P. and Janzen, William P. and Paslay, Jeff W. and Schopfer, Ulrich and Sittampalam, G. Sitta}, + Date-Added = {2018-02-15 08:47:48 +0000}, + Date-Modified = {2018-02-15 08:49:54 +0000}, + Journal = {Nature Rev. Drug Discov.}, + Pages = {188--195}, + Title = {Impact of high-throughput screening in biomedical research}, + Volume = {10}, + Year = {2011}} + +@article{Wei01b, + Abstract = { The term molecular imaging can be broadly defined as the in vivo characterization and measurement of biologic processes at the cellular and molecular level. In contradistinction to ``classical'' diagnostic imaging, it sets forth to probe the molecular abnormalities that are the basis of disease rather than to image the end effects of these molecular alterations. While the underlying biology represents a new arena for many radiologists, concomitant efforts such as development of novel agents, signal amplification strategies, and imaging technologies clearly dovetail with prior research efforts of our specialty. Radiologists will play a leading role in directing developments of this embryonic but burgeoning field. This article presents some recent developments in molecular sciences and medicine and shows how imaging can be used, at least experimentally, to assess specific molecular targets. In the future, specific imaging of such targets will allow earlier detection and characterization of disease, earlier and direct molecular assessment of treatment effects, and a more fundamental understanding of the disease process. }, + Author = {Ralph Weissleder and Umar Mahmood}, + Date-Added = {2018-02-15 08:46:57 +0000}, + Date-Modified = {2018-02-15 08:47:08 +0000}, + Doi = {10.1148/radiology.219.2.r01ma19316}, + Eprint = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Journal = {Radiology}, + Note = {PMID: 11323453}, + Number = {2}, + Pages = {316--333}, + Title = {Molecular Imaging}, + Url = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Volume = {219}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1148/radiology.219.2.r01ma19316}} + +@article{Ing07, + Author = {James Inglese and Ronald L. Johnson and Anton Simeonov and Menghang Xia and Wei Zheng and Christopher P. Austin and Douglas S. Auld}, + Date-Added = {2018-02-15 08:42:21 +0000}, + Date-Modified = {2018-02-15 08:43:42 +0000}, + Journal = {Nature Chem. Biol.}, + Pages = {466--479}, + Title = {High-throughput screening assays for the identification of chemical probes}, + Volume = {3}, + Year = {2007}} + +@article{Pot11, + Author = {Potyrailo, Radislav and Rajan, Krishna and Stoewe, Klaus and Takeuchi, Ichiro and Chisholm, Bret and Lam, Hubert}, + Date-Added = {2018-02-15 08:41:36 +0000}, + Date-Modified = {2018-02-15 08:42:03 +0000}, + Doi = {10.1021/co200007w}, + Eprint = {https://doi.org/10.1021/co200007w}, + Journal = {ACS Comb. Sci.}, + Note = {PMID: 21644562}, + Number = {6}, + Pages = {579--633}, + Title = {Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art}, + Url = {https://doi.org/10.1021/co200007w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/co200007w}} + +@article{Cer16, + Abstract = {The advent of modern C-H functionalization chemistries has enabled medicinal chemists to consider a synthetic strategy{,} late stage functionalization (LSF){,} which utilizes the C-H bonds of drug leads as points of diversification for generating new analogs. LSF approaches offer the promise of rapid exploration of structure activity relationships (SAR){,} the generation of oxidized metabolites{,} the blocking of metabolic hot spots and the preparation of biological probes. This review details a toolbox of intermolecular C-H functionalization chemistries with proven applicability to drug-like molecules{,} classified by regioselectivity patterns{,} and gives guidance on how to systematically develop LSF strategies using these patterns and other considerations. In addition{,} a number of examples illustrate how LSF approaches have been used to impact actual drug discovery and chemical biology efforts.}, + Author = {Cernak, Tim and Dykstra, Kevin D. and Tyagarajan, Sriram and Vachal, Petr and Krska, Shane W.}, + Date-Added = {2018-02-15 08:40:11 +0000}, + Date-Modified = {2018-02-15 08:40:19 +0000}, + Doi = {10.1039/C5CS00628G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {546--576}, + Publisher = {The Royal Society of Chemistry}, + Title = {The medicinal chemist{'}s toolbox for late stage functionalization of drug-like molecules}, + Url = {http://dx.doi.org/10.1039/C5CS00628G}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00628G}} + +@article{Bur04, + Author = {Burke, Martin D. and Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:39:07 +0000}, + Date-Modified = {2018-02-15 08:39:14 +0000}, + Doi = {10.1002/anie.200300626}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {diversity-oriented synthesis, drug design, retro reactions, small molecules, synthesis design}, + Number = {1}, + Pages = {46--58}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Planning Strategy for Diversity-Oriented Synthesis}, + Url = {http://dx.doi.org/10.1002/anie.200300626}, + Volume = {43}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200300626}} + +@article{Sch00d, + Abstract = {Modern drug discovery often involves screening small molecules for their ability to bind to a preselected protein target. Target-oriented syntheses of these small molecules, individually or as collections (focused libraries), can be planned effectively with retrosynthetic analysis. Drug discovery can also involve screening small molecules for their ability to modulate a biological pathway in cells or organisms, without regard for any particular protein target. This process is likely to benefit in the future from an evolving forward analysis of synthetic pathways, used in diversity-oriented synthesis, that leads to structurally complex and diverse small molecules. One goal of diversity-oriented syntheses is to synthesize efficiently a collection of small molecules capable of perturbing any disease-related biological pathway, leading eventually to the identification of therapeutic protein targets capable of being modulated by small molecules. Several synthetic planning principles for diversity-oriented synthesis and their role in the drug discovery process are presented in this review.}, + Author = {Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:38:12 +0000}, + Date-Modified = {2018-02-15 08:38:23 +0000}, + Doi = {10.1126/science.287.5460.1964}, + Eprint = {http://science.sciencemag.org/content/287/5460/1964.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {5460}, + Pages = {1964--1969}, + Publisher = {American Association for the Advancement of Science}, + Title = {Target-Oriented and Diversity-Oriented Organic Synthesis in Drug Discovery}, + Url = {http://science.sciencemag.org/content/287/5460/1964}, + Volume = {287}, + Year = {2000}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/287/5460/1964}, + Bdsk-Url-2 = {https://dx.doi.org/10.1126/science.287.5460.1964}} + +@article{Li06b, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2018-02-09 17:27:14 +0000}, + Date-Modified = {2018-02-09 17:27:53 +0000}, + Doi = {10.1080/00268970500416145}, + Eprint = {https://doi.org/10.1080/00268970500416145}, + Journal = {Mol. Phys.}, + Number = {5--7}, + Pages = {661--676}, + Publisher = {Taylor & Francis}, + Title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water}, + Url = {https://doi.org/10.1080/00268970500416145}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}} + +@article{Cai00c, + Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, + Date-Added = {2018-02-09 17:22:01 +0000}, + Date-Modified = {2018-02-09 17:22:42 +0000}, + Doi = {10.1063/1.1312826}, + Eprint = {https://doi.org/10.1063/1.1312826}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7084--7096}, + Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, + Url = {https://doi.org/10.1063/1.1312826}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}} + +@article{Kan17, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-01-20 18:19:53 +0000}, + Date-Modified = {2018-01-20 18:20:03 +0000}, + Doi = {10.1021/acs.jctc.6b00875}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 27959525}, + Number = {1}, + Pages = {202--209}, + Title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}} + +@article{Wat96, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 18:02:35 +0000}, + Date-Modified = {2018-01-20 18:03:18 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(96)00708-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {581--588}, + Title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Volume = {258}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(96)00708-7}} + +@article{Wat95, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 17:59:18 +0000}, + Date-Modified = {2018-01-20 18:00:03 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(94)01434-W}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {81--87}, + Title = {Economical Triple Excitation Equation-Of-Motion Coupled-Cluster Methods for Excitation Energies}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Volume = {233}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(94)01434-W}} + +@article{Wat13, + Author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.}, + Date-Added = {2018-01-20 17:54:51 +0000}, + Date-Modified = {2018-01-20 17:55:03 +0000}, + Doi = {10.1021/jp308634q}, + Eprint = {http://dx.doi.org/10.1021/jp308634q}, + Journal = {J. Phys. Chem. A}, + Number = {12}, + Pages = {2569-2579}, + Title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods}, + Url = {http://dx.doi.org/10.1021/jp308634q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}} + +@misc{zzz-fluo1, + Date-Added = {2018-01-20 15:30:20 +0000}, + Date-Modified = {2018-01-20 15:30:20 +0000}, + Note = {One outlier (methylenecyclopropene) removed from the $R$ calculations, see the SI.}} + +@misc{zzz-esipt-4, + Date-Added = {2018-01-18 15:56:33 +0000}, + Date-Modified = {2018-01-18 15:56:33 +0000}, + Note = {Note that 3MP is not defined in Gaussian09 and we used 2-methylpentane instead during the calculations.}} + +@article{Mew18, + Author = {Mewes, Stefanie A. and Plasser, Felix and Krylov, Anna and Dreuw, Andreas}, + Date-Added = {2018-01-16 10:13:46 +0000}, + Date-Modified = {2018-03-20 12:23:10 +0000}, + Doi = {10.1021/acs.jctc.7b01145}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Journal = {J. Chem. Theory Comput.}, + Pages = {710--725}, + Title = {Benchmarking Excited-state Calculations Using Exciton Properties}, + Url = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.7b01145}} + +@article{Doe88, + Author = {van der Does, Thomas and Bickelhaupt, Friedrich}, + Date-Added = {2018-01-15 19:11:49 +0000}, + Date-Modified = {2018-01-15 19:11:56 +0000}, + Doi = {10.1002/anie.198809361}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {7}, + Pages = {936--938}, + Publisher = {H{\"u}thig & Wepf Verlag}, + Title = {Diisocyanogen}, + Url = {http://dx.doi.org/10.1002/anie.198809361}, + Volume = {27}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.198809361}} + +@article{Sne10, + Author = {Sneskov, Kristian and Matito, Eduard and Kongsted, Jacob and Christiansen, Ove}, + Date-Added = {2018-01-09 09:18:27 +0000}, + Date-Modified = {2018-01-09 09:18:47 +0000}, + Doi = {10.1021/ct900641w}, + Eprint = {http://dx.doi.org/10.1021/ct900641w}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 26613311}, + Number = {3}, + Pages = {839--850}, + Title = {Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide}, + Url = {http://dx.doi.org/10.1021/ct900641w}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900641w}} + +@article{Sie90, + Author = {H. Sieber and E. Riedle and H.J. Neusser}, + Date-Added = {2017-12-19 09:58:03 +0000}, + Date-Modified = {2017-12-19 09:59:15 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(90)85186-G}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {191--197}, + Title = {Doppler-Free Two-Photon Spectrum of the $0_0^0$ Band of the $\tilde{A}^1B_1 \leftarrow \tilde{X}^1 A_1$ Transition in Difluorodiazirine, F$_2$CN$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Volume = {169}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(90)85186-G}} + +@article{Pan04, + Author = {Pandey, Rajeev R. and Khait, Yuriy G. and Hoffmann, Mark R.}, + Date-Added = {2017-12-19 09:54:22 +0000}, + Date-Modified = {2017-12-19 09:54:34 +0000}, + Doi = {10.1021/jp0311658}, + Eprint = {http://dx.doi.org/10.1021/jp0311658}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3119--3124}, + Title = {Ground and Low-Lying Excited Electronic States of Difluorodiazirine}, + Url = {http://dx.doi.org/10.1021/jp0311658}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0311658}} + +@article{Lom69, + Author = {John R. Lombardi and W. Klemperer and M. B. Robin and Harold Basch and N. A. Kuebler}, + Date-Added = {2017-12-19 09:46:50 +0000}, + Date-Modified = {2017-12-19 09:47:16 +0000}, + Doi = {10.1063/1.1671727}, + Eprint = {https://doi.org/10.1063/1.1671727}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {33--44}, + Title = {Optical Spectra of Small Rings. I. The $n \rightarrow \pi$ Transition of Difluorodiazirine}, + Url = {https://doi.org/10.1063/1.1671727}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671727}} + +@article{Hep74, + Author = {P.H Hepburn and J.M Hollas}, + Date-Added = {2017-12-19 09:44:21 +0000}, + Date-Modified = {2017-12-19 09:44:40 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(74)90223-9}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {126--141}, + Title = {The 352 nm Absorption Spectrum of Difluorodiazirine}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Volume = {50}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(74)90223-9}} + +@article{Ter16, + Author = {Luiz Alberto Terrabuio and Roberto Luiz Andrade Haiduke and Ch{\'e}rif F. Matta}, + Date-Added = {2017-12-19 09:31:48 +0000}, + Date-Modified = {2018-01-15 18:51:22 +0000}, + Doi = {https://doi.org/10.1016/j.cplett.2016.05.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Keywords = {Diazirines, Electronic excited states, Dipole moment, Quantum theory of atoms in molecules (QTAIM) in excited states, Electron localization--delocalization matrices (LDMs)}, + Pages = {96--102}, + Title = {Difluorodiazirine (CF$_2$N$_2$): A Comparative Quantum Mechanical Study of the First Triplet and First Singlet Excited States}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Volume = {655--656}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2016.05.032}} + +@article{Bla18, + Abstract = {We review the many-body Green{'}s function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT){,} both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results{,} the advantages of BSE over TD-DFT are presented{,} including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally{,} we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.}, + Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Date-Added = {2017-12-18 14:54:19 +0000}, + Date-Modified = {2018-02-15 09:52:56 +0000}, + Doi = {10.1039/C7CS00049A}, + Journal = {Chem. Soc. Rev.}, + Pages = {1022--1043}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT{,} Applications and Challenges}, + Url = {http://dx.doi.org/10.1039/C7CS00049A}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}} + +@article{Noo03, + Author = {Nooijen, Marcel}, + Date-Added = {2017-12-15 10:15:58 +0000}, + Date-Modified = {2017-12-15 10:16:27 +0000}, + Doi = {10.1002/qua.10724}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {coupled cluster, excited states, vibronic coupling}, + Number = {6}, + Pages = {768--783}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {First-Principles Simulation of the UV Absorption Spectrum of Ketene}, + Url = {http://dx.doi.org/10.1002/qua.10724}, + Volume = {95}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10724}} + +@article{Sch04e, + Author = {Friedemann Schautz and Francesco Buda and Claudia Filippi}, + Date-Added = {2017-12-15 09:35:48 +0000}, + Date-Modified = {2017-12-15 09:36:15 +0000}, + Doi = {10.1063/1.1777212}, + Eprint = {https://doi.org/10.1063/1.1777212}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5836--5844}, + Title = {Excitations in Photoactive Molecules from Quantum Monte Carlo}, + Url = {https://doi.org/10.1063/1.1777212}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}} + +@article{Rin08, + Author = {Ringer, A. L. and Sherrill, C. D. and King, R. A. and Crawford, T. D.}, + Date-Added = {2017-11-27 16:48:01 +0000}, + Date-Modified = {2017-11-27 16:49:09 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1137--1140}, + Title = {Low-Lying Singlet Excited States of Isocyanogen}, + Volume = {108}, + Year = {2008}} + +@article{Chr99, + Author = {Ove Christiansen and J{\"u}rgen Gauss and John F. Stanton and Poul Jo/rgensen}, + Date-Added = {2017-11-16 08:24:07 +0000}, + Date-Modified = {2017-11-16 08:24:20 +0000}, + Doi = {10.1063/1.479332}, + Eprint = {https://doi.org/10.1063/1.479332}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {525--537}, + Title = {The electronic spectrum of pyrrole}, + Url = {https://doi.org/10.1063/1.479332}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479332}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479332}} + +@article{Roo02, + Author = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist and Vincent Molina and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2017-11-16 08:21:48 +0000}, + Date-Modified = {2017-11-16 08:22:00 +0000}, + Doi = {10.1063/1.1465406}, + Eprint = {https://doi.org/10.1063/1.1465406}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7526--7536}, + Title = {Theoretical characterization of the lowest-energy absorption band of pyrrole}, + Url = {https://doi.org/10.1063/1.1465406}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1465406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1465406}} + +@article{Cel03, + Author = {Paolo Celani and Hans-Joachim Werner}, + Date-Added = {2017-11-16 08:09:58 +0000}, + Date-Modified = {2018-01-15 20:00:22 +0000}, + Doi = {10.1063/1.1597672}, + Eprint = {https://doi.org/10.1063/1.1597672}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5044--5057}, + Title = {Analytical Energy Gradients for Internally Contracted Second-Order Multireference Perturbation Theory}, + Url = {https://doi.org/10.1063/1.1597672}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1597672}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597672}} + +@article{Web01, + Author = {Johannes Weber and Karsten Malsch and Georg Hohlneicher}, + Date-Added = {2017-11-09 14:19:47 +0000}, + Date-Modified = {2017-11-09 14:20:18 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(01)00241-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {275--318}, + Title = {Excited Electronic States of $p$-Benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Volume = {264}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(01)00241-5}} + +@article{Jac18a, + Author = {Jacquemin, Denis}, + Date-Added = {2017-11-07 07:27:17 +0000}, + Date-Modified = {2018-03-20 09:40:03 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1534--1543}, + Title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?}, + Volume = {14}, + Year = {2018}} + +@article{Tay84, + Author = {Taylor, Peter R.}, + Date-Added = {2017-11-02 17:38:43 +0000}, + Date-Modified = {2017-11-02 17:39:06 +0000}, + Doi = {10.1002/jcc.540050613}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Number = {6}, + Pages = {589--597}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Analytical MCSCF Energy Gradients: Treatment of Symmetry and CASSCF Applications to Propadienone}, + Url = {http://dx.doi.org/10.1002/jcc.540050613}, + Volume = {5}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540050613}} + +@article{Bre16, + Author = {Br{\'e}mond, Eric and Ciofini, Ilaria and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2017-11-02 17:35:19 +0000}, + Date-Modified = {2017-11-02 17:35:29 +0000}, + Doi = {10.1021/acs.accounts.6b00232}, + Eprint = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1503--1513}, + Title = {Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists}, + Url = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Volume = {49}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.accounts.6b00232}} + +@article{Wer80, + Author = {Hansâ€Joachim Werner and Wilfried Meyer}, + Date-Added = {2017-11-02 17:33:05 +0000}, + Date-Modified = {2017-11-13 08:07:21 +0000}, + Doi = {10.1063/1.440384}, + Eprint = {https://doi.org/10.1063/1.440384}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2342--2356}, + Title = {A Quadratically Convergent Multiconfiguration-Self-Consistent Field Method With Simultaneous Optimization of Orbitals and CI Coefficients}, + Url = {https://doi.org/10.1063/1.440384}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.440384}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440384}} + +@misc{b17-1, + Date-Added = {2017-10-13 05:18:36 +0000}, + Date-Modified = {2017-10-30 09:09:33 +0000}, + Note = {Let us stress that applying the fozen-core approximation would affect the results. Indeed, for formaldehyde, thioformaldehyde and selenoformaldehyde, the use of the frozen-core approximation was found to yield ES C=X bond lengths longer by 0.006, 0.007 and 0.009 \AA\ than their fully-correlated counterparts at the EOM-CCSD/\emph{aug}-cc-pVTZ level. We therefore stick to \emph{full} correlation during all CC calculations.}} + +@article{Tun15, + Author = {Tuna, Deniz and Lefrancois, Daniel and Wola{\'n}ski, {\L}ukasz and Gozem, Samer and Schapiro, Igor and Andruni{\'o}w, Tadeusz and Dreuw, Andreas and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:17:04 +0000}, + Date-Modified = {2017-10-11 16:17:18 +0000}, + Doi = {10.1021/acs.jctc.5b00022}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5758--5781}, + Title = {Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00022}} + +@article{Goz13, + Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:14:30 +0000}, + Date-Modified = {2017-10-11 16:17:53 +0000}, + Doi = {10.1021/ct400460h}, + Eprint = {http://dx.doi.org/10.1021/ct400460h}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4495--4506}, + Title = {Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods}, + Url = {http://dx.doi.org/10.1021/ct400460h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400460h}} + +@article{Goz12b, + Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:13:20 +0000}, + Date-Modified = {2017-10-11 16:13:41 +0000}, + Doi = {10.1021/ct3003139}, + Eprint = {http://dx.doi.org/10.1021/ct3003139}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4069--4080}, + Title = {Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model}, + Url = {http://dx.doi.org/10.1021/ct3003139}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003139}} + +@article{Gra11, + Author = {Alexander A. Granovsky}, + Date-Added = {2017-10-11 16:04:47 +0000}, + Date-Modified = {2017-10-11 16:05:17 +0000}, + Doi = {10.1063/1.3596699}, + Eprint = {http://dx.doi.org/10.1063/1.3596699}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214113}, + Title = {Extended Multi-Configuration Quasi-Degenerate Perturbation Theory: The New Approach to Multi-State Multi-Reference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.3596699}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3596699}} + +@article{Lee89, + Author = {Lee, Timothy J. and Taylor, Peter R.}, + Date-Added = {2017-10-11 15:07:55 +0000}, + Date-Modified = {2017-10-11 15:08:23 +0000}, + Doi = {10.1002/qua.560360824}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {S23}, + Pages = {199--207}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods}, + Url = {http://dx.doi.org/10.1002/qua.560360824}, + Volume = {36}, + Year = {1989}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.560360824}} + +@misc{b17-2, + Date-Added = {2017-10-11 14:34:39 +0000}, + Date-Modified = {2017-10-30 09:10:42 +0000}, + Note = {For the $A_u$ ES of acetylene, the C$\equiv$C, C-H and C$\equiv$C-H parameters respectively amount to 1.366 \AA\ (1.368 \AA), 1.092 \AA\ (1.090 \AA) and 122.4$^o$ (122.3$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For the $A_2$ ES of the same compound, C$\equiv$C, C-H and C$\equiv$C-H respectively attain 1.338 \AA\ (1.340 \AA), 1.096 \AA\ (1.093 \AA) and 132.3$^o$ (132.4$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For formaldehyde the CCSDR(3)/cc-pVQZ C=O, C-H, H-C-H and $\eta$ parameters attain 1.319 \AA, 1.089 \AA, 118.3$^o$ and 36.7$^o$, respectively. The corresponding CCSDR(3)/aug-cc-pVTZ values are 1.320 \AA, 1.089 \AA, 118.2$^o$ and 36.6$^o$, respectively.}} + +@article{Gyo13, + Author = {Werner Gyorffy and Toru Shiozaki and Gerald Knizia and Hans-Joachim Werner}, + Date-Added = {2017-10-11 14:29:59 +0000}, + Date-Modified = {2017-10-11 14:37:55 +0000}, + Doi = {10.1063/1.4793737}, + Eprint = {http://dx.doi.org/10.1063/1.4793737}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104104}, + Title = {Analytical Energy Gradients for Second-Order Multireference Perturbation Theory Using Density Fitting}, + Url = {http://dx.doi.org/10.1063/1.4793737}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4793737}} + +@article{Cli03, + Author = {Climent, Teresa and Gonz{\'a}lez-Luque, Remedios and Merch{\'a}n, Manuela}, + Date-Added = {2017-09-14 12:52:57 +0000}, + Date-Modified = {2017-09-14 12:53:09 +0000}, + Doi = {10.1021/jp0225572}, + Eprint = {http://dx.doi.org/10.1021/jp0225572}, + Journal = {J. Phys. Chem. 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Lett.}, + Number = {1}, + Pages = {19--24}, + Title = {Ab Initio Studies of Excited Electronic State $S_2$ of Pyrazine and Franck--Condon Simulation of Its Absorption Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Volume = {476}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2009.05.043}} + +@article{Sob93, + Author = {A. L. Sobolewski and C. Woywod and W. Domcke}, + Date-Added = {2017-07-02 09:46:03 +0000}, + Date-Modified = {2017-07-02 09:46:45 +0000}, + Doi = {10.1063/1.464907}, + Eprint = {http://dx.doi.org/10.1063/1.464907}, + Journal = {The Journal of Chemical Physics}, + Number = {7}, + Pages = {5627-5641}, + Title = {Ab Initio Investigation of Potentialâ€Energy Surfaces Involved in the Photophysics of Benzene and Pyrazine}, + Url = {http://dx.doi.org/10.1063/1.464907}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.464907}} + +@article{Ber00b, + Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A. and Vreven, Thom and Soto, Juan}, + Date-Added = {2017-06-28 05:57:39 +0000}, + Date-Modified = {2017-06-28 06:40:02 +0000}, + Doi = {10.1021/jo000856m}, + Eprint = {http://dx.doi.org/10.1021/jo000856m}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {7847--7857}, + Title = {An ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine}, + Url = {http://dx.doi.org/10.1021/jo000856m}, + Volume = {65}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo000856m}} + +@article{Ver80, + Author = {G.J. Verhaart and H.H. Brongersma}, + Date-Added = {2017-06-28 05:04:18 +0000}, + Date-Modified = {2017-06-28 05:05:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {176--180}, + Title = {Triplet $\pi \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ Transitions in Glyoxal and Biacetyl by Low-Energy Electron-Impact Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Volume = {72}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}} + +@article{Bec70, + Author = {Ralph S. Becker and Kozo Inuzuka and Jimmie King}, + Date-Added = {2017-06-28 04:47:38 +0000}, + Date-Modified = {2017-06-28 04:47:50 +0000}, + Doi = {10.1063/1.1672755}, + Eprint = {http://dx.doi.org/10.1063/1.1672755}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5164--5170}, + Title = {Acrolein: Spectroscopy, Photoisomerization, and Theoretical Considerations}, + Url = {http://dx.doi.org/10.1063/1.1672755}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1672755}} + +@article{Aqu03, + Author = {Francesco Aquilante and Vincenzo Barone and Bjorn O. Roos}, + Date-Added = {2017-06-28 04:41:53 +0000}, + Date-Modified = {2017-06-28 04:43:13 +0000}, + Doi = {10.1063/1.1625363}, + Eprint = {http://dx.doi.org/10.1063/1.1625363}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {12323-12334}, + Title = {A Theoretical Investigation of Valence and Rydberg Electronic States of Acrolein}, + Url = {http://dx.doi.org/10.1063/1.1625363}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1625363}} + +@article{Sch95, + Author = {Martin Sch{\"u}tz and J{\"u}rg Hutter and Hans Peter L{\"u}thi}, + Date-Added = {2017-06-09 12:14:47 +0000}, + Date-Modified = {2017-06-09 12:15:54 +0000}, + Doi = {10.1063/1.470332}, + Eprint = {http://dx.doi.org/10.1063/1.470332}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {7048-7057}, + Title = {The Molecular and Electronic Structure of sâ€Tetrazine in the Ground and First Excited State: A Theoretical Investigation}, + Url = {http://dx.doi.org/10.1063/1.470332}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.470332}} + +@misc{mrcc, + Author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.}, + Date-Added = {2017-06-02 12:20:49 +0000}, + Date-Modified = {2018-02-28 19:31:43 +0000}, + Note = {See: www.mrcc.hu.}, + Title = {MRCC, Quantum Chemical Program}, + Year = {2017}} + +@article{Ran17, + Author = {Tonatiuh Rangel and Samia M. Hamed and Fabien Bruneval and Jeffrey B. Neaton}, + Date-Added = {2017-05-21 13:13:58 +0000}, + Date-Modified = {2017-05-21 13:14:31 +0000}, + Doi = {10.1063/1.4983126}, + Eprint = {http://dx.doi.org/10.1063/1.4983126}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194108}, + Title = {An Assessment of Low-Lying Excitation Energies and Triplet Instabilities of Organic Molecules With an Ab Initio Bethe-Salpeter Equation Approach and the Tamm-Dancoff Approximation}, + Url = {http://dx.doi.org/10.1063/1.4983126}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4983126}} + +@article{Fin98, + Abstract = {An extension of the multiconfigurational second-order perturbation approach \{CASPT2\} is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state \{CASPT2\} program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule. }, + Author = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s}, + Date-Added = {2017-05-10 16:33:42 +0000}, + Date-Modified = {2017-06-28 06:38:31 +0000}, + Doi = {https://doi.org/10.1016/S0009-2614(98)00252-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2--4}, + Pages = {299--306}, + Title = {The Multi-State CASPT2 Method}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Volume = {288}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00252-8}} + +@article{Ste17, + Abstract = {Graphitic carbon nitrides form a popular family of materials{,} particularly as photoharvesters in photocatalytic water splitting cells. Recently{,} relatively ordered g-C3N4 and g-C6N9H3 were characterized by X-ray diffraction and their ability to photogenerate excitons was subsequently estimated using density functional theory. In this study{,} the ability of triazine-based g-C3N4 and g-C6N9H3 to photogenerate excitons was studied using self-consistent GW computations followed by solving the Bethe-Salpeter Equation (BSE). In particular{,} monolayers{,} bilayers and 3D-periodic systems were characterized. The predicted optical band gaps are in the order of 1 eV higher than the experimentally measured ones{,} which is explained by a combination of shortcomings in the adopted model{,} small defects in the experimentally obtained structures and the particular nature of the experimental determination of the band gap.}, + Author = {Steinmann, Stephan N. and Melissen, Sigismund T. A. G. and Le Bahers, Tangui and Sautet, Philippe}, + Date-Added = {2017-05-05 10:58:14 +0000}, + Date-Modified = {2017-05-05 10:58:18 +0000}, + Doi = {10.1039/C6TA08939A}, + Issue = {10}, + Journal = {J. Mater. Chem. A}, + Pages = {5115-5122}, + Publisher = {The Royal Society of Chemistry}, + Title = {Challenges in calculating the bandgap of triazine-based carbon nitride structures}, + Url = {http://dx.doi.org/10.1039/C6TA08939A}, + Volume = {5}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6TA08939A}} + +@article{Car16, + Author = {Cardia, R. and Malloci, G. and Rignanese, G.-M. and Blase, X. and Molteni, E. and Cappellini, G.}, + Date-Added = {2017-05-05 10:52:47 +0000}, + Date-Modified = {2017-05-05 10:53:14 +0000}, + Doi = {10.1103/PhysRevB.93.235132}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {8}, + Pages = {235132}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Properties of Hexathiapentacene in the Gas and Crystal Phases}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.235132}} + +@article{Kuw16, + Author = {Kuwahara, Riichi and Noguchi, Yoshifumi and Ohno, Kaoru}, + Date-Added = {2017-05-05 10:49:36 +0000}, + Date-Modified = {2017-05-05 10:51:11 +0000}, + Doi = {10.1103/PhysRevB.94.121116}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {5}, + Pages = {121116}, + Publisher = {American Physical Society}, + Title = {$GW \Gamma$ Bethe-Salpeter Equation Approach for Photoabsorption Spectra: Importance of Self-Consistent $GW \Gamma$ Calculations in Small Atomic Systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.121116}} + +@article{Are06, + Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan}, + Date-Added = {2017-05-03 10:08:46 +0000}, + Date-Modified = {2017-05-10 17:42:46 +0000}, + Doi = {10.1021/jo051897r}, + Eprint = {http://dx.doi.org/10.1021/jo051897r}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {983--991}, + Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, + Url = {http://dx.doi.org/10.1021/jo051897r}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}} + +@article{Pao84, + Author = {S. Paone and D.C. Moule and A.E. Bruno and R.P. Steer}, + Date-Added = {2017-05-03 07:30:06 +0000}, + Date-Modified = {2017-05-10 17:44:16 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {1--11}, + Title = {Vibronic Analyses of the Rydberg and Lower Intravalence Electronic Transitions in Thioacetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Volume = {107}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}} + +@article{Lac00, + Author = {S. Lacombe and M. Loudet and A. Dargelos and J.M. Camou}, + Date-Added = {2017-05-02 16:52:04 +0000}, + Date-Modified = {2017-05-02 16:52:53 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(00)00177-4}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--12}, + Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Volume = {258}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}} + +@article{Sza11, + Abstract = {Theoretical study of the absorption spectrum of trans-azomethane (AZM) was presented. Coupled-Cluster type methods (EOMEE-CCSD, CC3), ADC(2) as well as TDDFT/B3LYP calculations with different basis sets were used to obtain the vertical excitation energies and transition moments. The absorption spectrum was simulated by the Linear Vibronic Coupling method by K{\"o}ppel et al. [Adv. Chem. Phys. 57 (1984) 59] and by semi-classical procedure. Our investigations show that complicated vibronic spectra such as the one of \{AZM\} can be well simulated and analyzed by these theoretical techniques. }, + Author = {P{\'e}ter G. Szalay and Adelia J.A. Aquino and Mario Barbatti and Hans Lischka}, + Date-Added = {2017-05-02 16:18:40 +0000}, + Date-Modified = {2017-05-03 05:01:14 +0000}, + Doi = {https://doi.org/10.1016/j.chemphys.2010.08.013}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {LVC}, + Number = {1--3}, + Pages = {9--16}, + Title = {Theoretical Study of the Excitation Spectrum of Azomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Volume = {380}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2010.08.013}} + +@article{Aut14a, + Author = {Autschbach, Jochen and Srebro, Monika}, + Date-Added = {2017-05-02 14:31:48 +0000}, + Date-Modified = {2017-05-02 15:43:49 +0000}, + Doi = {10.1021/ar500171t}, + Eprint = {http://dx.doi.org/10.1021/ar500171t}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {2592)-2602}, + Title = {Delocalization Error and ``Functional Tuning'' in Kohn--Sham Calculations of Molecular Properties}, + Url = {http://dx.doi.org/10.1021/ar500171t}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500171t}} + +@article{Zob17, + Abstract = {Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies{,} an empirical correction applied to the zeroth-order Hamiltonian{,} called the IPEA shift{,} was introduced in 2004. The errors were attributed to an unbalanced description of open-shell versus closed-shell electronic states and is believed to also lead to an underestimation of excitation energies. Here we show that the use of the IPEA shift is not justified and the IPEA should not be used to calculate excited states{,} at least for organic chromophores. This conclusion is the result of three extensive analyses. Firstly{,} we survey the literature for excitation energies of organic molecules that have been calculated with the unmodified CASPT2 method. We find that the excitation energies of 356 reference values are negligibly underestimated by 0.02 eV. This value is an order of magnitude smaller than the expected error based on the calculation of dissociation energies. Secondly{,} we perform benchmark full configuration interaction calculations on 137 states of 13 di- and triatomic molecules and compare the results with CASPT2. Also in this case{,} the excited states are underestimated by only 0.05 eV. Finally{,} we perform CASPT2 calculations with different IPEA shift values on 309 excited states of 28 organic small and medium-sized organic chromophores. We demonstrate that the size of the IPEA correction scales with the amount of dynamical correlation energy (and thus with the size of the system){,} and gets immoderate already for the molecules considered here{,} leading to an overestimation of the excitation energies. It is also found that the IPEA correction strongly depends on the size of the basis set. The dependency on both the size of the system and of the basis set{,} contradicts the idea of a universal IPEA shift which is able to compensate for systematic CASPT2 errors in the calculation of excited states.}, + Author = {Zobel, J. Patrick and Nogueira, Juan J. and Gonzalez, Leticia}, + Date-Added = {2017-04-26 12:35:39 +0000}, + Date-Modified = {2017-04-26 13:20:30 +0000}, + Doi = {10.1039/C6SC03759C}, + Issue = {2}, + Journal = {Chem. Sci.}, + Pages = {1482--1499}, + Publisher = {The Royal Society of Chemistry}, + Title = {The IPEA Dilemma in CASPT2}, + Url = {http://dx.doi.org/10.1039/C6SC03759C}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6SC03759C}} + +@article{Tom17, + Author = {Di Tommaso, Stefania and Bousquet, Diane and Moulin, Delphine and Baltenneck, Fr{\'e}d{\'e}ric and Riva, Priscilla and David, Herv{\'e} and Fadli, Aziz and Gomar, J{\'e}r{\^o}me and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2017-04-26 12:26:57 +0000}, + Date-Modified = {2017-04-26 13:08:09 +0000}, + Doi = {10.1002/jcc.24774}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {vibronic coupling, spectral prediction, colorimetric parameters, time-dependent density functional theory, rigid dyes}, + Number = {13}, + Pages = {998--1004}, + Title = {Theoretical Approaches for Predicting the Color of Rigid Dyes in Solution}, + Url = {http://dx.doi.org/10.1002/jcc.24774}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24774}} + +@article{Zia17, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2017-04-24 15:20:09 +0000}, + Date-Modified = {2017-04-24 15:20:12 +0000}, + Doi = {10.1002/cphc.201601244}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge-transfer phenomena, complexes, computational chemistry, quantum many-body perturbation theory, time-dependent density functional theory}, + Number = {6}, + Pages = {579--583}, + Title = {Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor--Acceptor Hybrid PBI--Macrocycle Complex}, + Url = {http://dx.doi.org/10.1002/cphc.201601244}, + Volume = {18}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201601244}} + +@article{Bru16b, + Author = {Fabien Bruneval and Tonatiuh Rangel and Samia M. Hamed and Meiyue Shao and Chao Yang and Jeffrey B. Neaton}, + Date-Added = {2017-04-24 15:16:13 +0000}, + Date-Modified = {2017-04-24 15:16:45 +0000}, + Doi = {http://doi.org/10.1016/j.cpc.2016.06.019}, + Issn = {0010-4655}, + Journal = {Comput. Phys. Commun.}, + Keywords = {Bethe--Salpeter equation}, + Pages = {149--161}, + Title = {Molgw 1: Many-Body Perturbation Theory Software for Atoms, Molecules, and Clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Volume = {208}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Bdsk-Url-2 = {http://doi.org/10.1016/j.cpc.2016.06.019}} + +@article{Hir17, + Author = {Daichi Hirose and Yoshifumi Noguchi and Osamu Sugino}, + Date-Added = {2017-04-24 15:14:09 +0000}, + Date-Modified = {2017-04-24 15:14:17 +0000}, + Doi = {10.1063/1.4974320}, + Eprint = {http://dx.doi.org/10.1063/1.4974320}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044303}, + Title = {Quantitative characterization of exciton from GW+Bethe-Salpeter calculation}, + Url = {http://dx.doi.org/10.1063/1.4974320}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4974320}} + +@article{Jac17b, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2017-04-24 15:08:06 +0000}, + Date-Modified = {2017-11-28 13:18:51 +0000}, + Doi = {10.1021/acs.jpclett.7b00381}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Journal = {J. Phys. Chem. Lett.}, + Number = {7}, + Pages = {1524--1529}, + Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}} + +@article{Esc17, + Author = {Escudero, Daniel and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2017-04-24 14:51:17 +0000}, + Date-Modified = {2017-05-02 14:32:28 +0000}, + Doi = {10.1021/acs.jpclett.7b00015}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Journal = {J. Phys. Chem. Lett.}, + Number = {5}, + Pages = {936--940}, + Title = {Modeling the Photochrome--TiO2 Interface with Bethe--Salpeter and Time-Dependent Density Functional Theory Methods}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}} + +@article{Hod16, + Author = {Hodecker, Manuel and Biczysko, Malgorzata and Dreuw, Andreas and Barone, Vincenzo}, + Date-Added = {2017-03-30 13:14:42 +0000}, + Date-Modified = {2017-03-30 13:14:57 +0000}, + Doi = {10.1021/acs.jctc.6b00121}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2820--2833}, + Title = {Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00121}} + +@article{Yam94d, + Author = {Yamamoto, Naoko and Bernardi, Fernando and Bottoni, Andrea and Olivucci, Massimo and Robb, Michael A. and Wilsey, Sarah}, + Date-Added = {2017-03-21 14:02:49 +0000}, + Date-Modified = {2017-03-21 14:03:02 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064--2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@unpublished{zzz-bench-1, + Date-Added = {2017-03-21 13:56:55 +0000}, + Date-Modified = {2017-03-21 13:59:43 +0000}, + Note = {Indeed, CASPT2(12e,15o)/\emph{aug}-cc-pVTZ calculations deliver a double bond length of 1.867 \AA, whereas unfreezing all core electrons only lengthens this bond by 0.002 \AA. Likewise, going from \emph{aug}-cc-pVTZ to \emph{aug}-cc-pVQZ with EOM-CCSD does only reduces the C=Se bond length by -0.004 \AA\ only.}} + +@article{Oru16, + Author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej}, + Date-Added = {2017-03-20 12:56:47 +0000}, + Date-Modified = {2017-11-02 18:17:57 +0000}, + Doi = {10.1080/00268976.2016.1235736}, + Eprint = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Journal = {Mol. Phys.}, + Number = {23}, + Pages = {3448-3463}, + Title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules}, + Url = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}} + +@misc{zzz-boi-1, + Date-Added = {2017-03-20 12:20:20 +0000}, + Date-Modified = {2017-03-20 12:20:20 +0000}, + Note = {Incidently, another paper published almost simulatenously also coined the name BOIMPY for completely different structures. \cite{Lee16} We will not discuss these other structures herein.}} + +@article{Pan13, + Author = {Panda, Aditya N. and Plasser, Felix and Aquino, Adelia J. A. and Burghardt, Irene and Lischka, Hans}, + Date-Added = {2017-03-20 12:01:57 +0000}, + Date-Modified = {2017-03-20 12:02:10 +0000}, + Doi = {10.1021/jp400372t}, + Eprint = {http://dx.doi.org/10.1021/jp400372t}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2181-2189}, + Title = {Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations}, + Url = {http://dx.doi.org/10.1021/jp400372t}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400372t}} + +@article{Inn70, + Author = {K.K. Innes and W.C. Tincher and Earl F. Pearson}, + Date-Added = {2017-03-02 15:26:22 +0000}, + Date-Modified = {2017-03-02 15:28:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--140}, + Title = {The $\tilde{a} \leftarrow \tilde{X}^1 A_1$ and $\tilde{A}^1 B_1 \leftarrow \tilde{X}^2 A_1$ Electronic Transitions of Pyridazine-$d_0$, -$d_2$, and -$d_4$ Vapors}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Volume = {36}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}} + +@article{Pal91, + Author = {Michael H. Palmer and Isobel C. Walker}, + Date-Added = {2017-03-02 15:04:26 +0000}, + Date-Modified = {2017-03-02 15:04:46 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {187--200}, + Title = {The Electronic States of the Azines. v. Pyridazine, Studied by VUV Absorption, Near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Volume = {157}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}} + +@article{Wib92, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Foresman, James B. and Chupka, William A.}, + Date-Added = {2017-03-02 14:46:11 +0000}, + Date-Modified = {2017-03-02 14:46:37 +0000}, + Doi = {10.1021/j100205a032}, + Eprint = {http://dx.doi.org/10.1021/j100205a032}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10756--10768}, + Title = {Electronically Excited States of Ethylene}, + Url = {http://dx.doi.org/10.1021/j100205a032}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100205a032}} + +@article{Wal91, + Author = {Isobel C. Walker and Michael H. Palmer}, + Date-Added = {2017-03-02 14:38:35 +0000}, + Date-Modified = {2017-03-02 14:40:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {169--187}, + Title = {The Electronic States of the Azines. IV. Pyrazine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Volume = {153}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}} + +@article{Web99, + Author = {Weber, Peter and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:35:39 +0000}, + Date-Modified = {2017-03-02 14:35:51 +0000}, + Doi = {10.1021/jp991403s}, + Eprint = {http://dx.doi.org/10.1021/jp991403s}, + Journal = {J. Phys. Chem. A}, + Number = {48}, + Pages = {9821--9829}, + Title = {Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine}, + Url = {http://dx.doi.org/10.1021/jp991403s}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp991403s}} + +@article{Yam77, + Author = {Iwao Yamazaki and Hiroaki Baba}, + Date-Added = {2017-03-02 14:28:20 +0000}, + Date-Modified = {2017-03-02 14:28:43 +0000}, + Doi = {10.1063/1.433862}, + Eprint = {http://dx.doi.org/10.1063/1.433862}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5826--5827}, + Title = {Observation of Fluorescence of Pyridine in the Vapor Phase}, + Url = {http://dx.doi.org/10.1063/1.433862}, + Volume = {66}, + Year = {1977}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.433862}} + +@article{Wal90, + Author = {Isobel C. Walker and Michael H. Palmer and Andrew Hopkirk}, + Date-Added = {2017-03-02 14:21:29 +0000}, + Date-Modified = {2017-03-02 14:21:50 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {365--378}, + Title = {The Electronic States of the Azines. II. Pyridine, Studied by VUV Absorption, Near-Threshold Electron Energy Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}} + +@article{Cai00b, + Author = {Cai, Zheng-Li and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:18:27 +0000}, + Date-Modified = {2017-03-02 14:28:52 +0000}, + Doi = {10.1021/jp000962s}, + Eprint = {http://dx.doi.org/10.1021/jp000962s}, + Journal = {J. Phys. Chem. A}, + Number = {36}, + Pages = {8389--8408}, + Title = {The Low-Lying Excited States of Pyridine}, + Url = {http://dx.doi.org/10.1021/jp000962s}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp000962s}} + +@article{Fer10b, + Abstract = {The electronic state spectroscopy of pyrimidine C4H4N2 has been investigated using both high resolution VUV photoabsorption in the energy range 3.7 to 10.8 eV (335 to 115 nm) and lower resolution electron energy loss in the range 2 to 15 eV. The low energy absorption band{,} assigned to the ([small pi]*) ? 7b2(nN) (11B1 ? 11A1) transition{,} at 3.85(4) eV and the vibrational progressions superimposed upon it have been observed for the first time{,} due to the availability of a high-resolution photon beam (0.075 nm){,} corresponding to 3 meV at the midpoint of the energy range studied. Vibronic coupling has been shown to play an important role dictating the nature of the observed excited states{,} especially for the lowest 1B1 state. The 21B1 state is proposed to have its origin at 7.026 eV according to the vibrational excitation reported in this energy region (7.8-8.4 eV). New experimental evidence of 41A1 state with a maximum cross section at 8.800 eV is supported by previous ab initio quantum chemical calculations. Rydberg series have been assigned converging to the three lowest ionisation energy limits{,} 9.32 eV (2B2){,} 10.41 eV (2B1) and 11.1 eV (2A1 + 2A2) with new members reported for the first time and classified according to the magnitude of the quantum defects ([small delta]). Additionally{,} the absolute differential cross section for inelastic electron scattering has been measured for the most intense band from 6.9 to 7.8 eV assigned to 1[small pi][small pi]* (31A1 + 21B2).}, + Author = {da Silva, F. Ferreira and Almeida, D. and Martins, G. and Milosavljevic, A. R. and Marinkovic, B. P. and Hoffmann, S. V. and Mason, N. J. and Nunes, Y. and Garcia, G. and Limao-Vieira, P.}, + Date-Added = {2017-03-02 14:13:30 +0000}, + Date-Modified = {2017-03-02 14:14:02 +0000}, + Doi = {10.1039/B927412J}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6717--6731}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Electronic States of Pyrimidine Studied by VUV Photoabsorption and Electron Energy-Loss Spectroscopy}, + Url = {http://dx.doi.org/10.1039/B927412J}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B927412J}} + +@article{Pal96, + Author = {Michael H. Palmer and Hamish McNab and David Reed and Anne Pollacchi and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2017-03-02 14:07:57 +0000}, + Date-Modified = {2017-03-02 14:08:19 +0000}, + Doi = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {191--211}, + Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Inn88, + Author = {K.K. Innes and I.G. Ross and William R. Moomaw}, + Date-Added = {2017-03-02 14:03:26 +0000}, + Date-Modified = {2017-03-02 14:03:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {492--544}, + Title = {Electronic States of Azabenzenes and Azanaphthalenes: A Revised and Extended Critical Review}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Volume = {132}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}} + +@article{Wib93b, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Ellison, G. Barney and Foresman, James B.}, + Date-Added = {2017-03-02 13:53:44 +0000}, + Date-Modified = {2017-03-02 13:54:01 +0000}, + Doi = {10.1021/j100153a028}, + Eprint = {http://dx.doi.org/10.1021/j100153a028}, + Journal = {J. Phys. Chem.}, + Number = {51}, + Pages = {13586--13597}, + Title = {Butadiene. 3. Charge distribution in electronically excited states}, + Url = {http://dx.doi.org/10.1021/j100153a028}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100153a028}} + +@article{Fel14, + Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson}, + Date-Added = {2017-03-02 13:44:01 +0000}, + Date-Modified = {2017-03-02 13:44:21 +0000}, + Doi = {10.1063/1.4894482}, + Eprint = {http://dx.doi.org/10.1063/1.4894482}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104302}, + Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, + Url = {http://dx.doi.org/10.1063/1.4894482}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}} + +@article{Wat12, + Author = {Watson, Mark A. and Chan, Garnet Kin-Lic}, + Date-Added = {2017-03-02 13:35:30 +0000}, + Date-Modified = {2017-03-02 13:35:46 +0000}, + Doi = {10.1021/ct300591z}, + Eprint = {http://dx.doi.org/10.1021/ct300591z}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4013--4018}, + Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment}, + Url = {http://dx.doi.org/10.1021/ct300591z}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300591z}} + +@article{Hir91, + Author = {Atsunari Hiraya and Kosuke Shobatake}, + Date-Added = {2017-03-02 13:30:50 +0000}, + Date-Modified = {2017-03-02 13:31:12 +0000}, + Doi = {10.1063/1.460155}, + Eprint = {http://dx.doi.org/10.1063/1.460155}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7700-7706}, + Title = {Direct Absorption Spectra of Jet-Cooled Benzene in 130--260 Nm}, + Url = {http://dx.doi.org/10.1063/1.460155}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460155}} + +@article{Fli76, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2017-03-02 13:18:51 +0000}, + Date-Modified = {2017-03-02 13:23:40 +0000}, + Doi = {10.1063/1.432397}, + Eprint = {http://dx.doi.org/10.1063/1.432397}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1315--1321}, + Title = {Electron Impact Investigation of Electronic Excitations in Furan, Thiophene, and Pyrrole}, + Url = {http://dx.doi.org/10.1063/1.432397}, + Volume = {64}, + Year = {1976}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.432397}} + +@article{Hue72, + Author = {R.H. Huebner and S.R. Meilczarek and C.E. Kuyatt}, + Date-Added = {2017-03-02 13:15:16 +0000}, + Date-Modified = {2017-03-02 13:23:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {464--469}, + Title = {Electron Energy-Loss Spectroscopy of Naphthalene Vapor}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Volume = {16}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}} + +@article{Leo84b, + Author = {D. G. Leopold and R. D. Pendley and J. L. Roebber and R. J. Hemley and V. Vaida}, + Date-Added = {2017-03-02 13:10:48 +0000}, + Date-Modified = {2017-03-02 13:48:06 +0000}, + Doi = {10.1063/1.447453}, + Eprint = {http://dx.doi.org/10.1063/1.447453}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4218--4229}, + Title = {Direct Absorption Spectroscopy of Jet-Cooled Polyenes. II. The 1 $^1B^+_u \leftarrow 1  ^1A_g^-$ Transitions of Butadienes and Hexatrienes}, + Url = {http://dx.doi.org/10.1063/1.447453}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.447453}} + +@article{Nak98, + Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, + Date-Added = {2017-03-02 13:02:01 +0000}, + Date-Modified = {2017-03-02 13:28:57 +0000}, + Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {MRMP, multireference-based perturbation theory, excited states, polyenes, excited-state energy gaps}, + Number = {2}, + Pages = {157--175}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Theoretical Study of the $\pi \rightarrow\pi^\star$ Excited States of Linear Polyenes: The Energy Gap Between $1 ^1B_u^+$ and $2 ^1A_g^−$ States and Their Character}, + Url = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + Volume = {66}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}} + +@incollection{Rob85, + Author = {Melvin B. Robin}, + Booktitle = {Higher Excited States of Polyatomic Molecules}, + Date-Added = {2017-03-02 10:34:13 +0000}, + Date-Modified = {2017-03-02 14:52:39 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Pages = {253--278}, + Publisher = {Academic Press}, + Title = {\{Chapter\} \{XII\} - Aldehydes and Ketones}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Had93, + Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.}, + Date-Added = {2017-03-02 10:31:37 +0000}, + Date-Modified = {2018-03-21 10:12:57 +0000}, + Doi = {10.1021/j100119a010}, + Eprint = {http://dx.doi.org/10.1021/j100119a010}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {4293--4312}, + Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde}, + Url = {http://dx.doi.org/10.1021/j100119a010}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}} + +@article{Mot05, + Author = {R. Mota and R. Parafita and A. Giuliani and M.-J. Hubin-Franskin and J.M.C. Louren{\c c}o and G. Garcia and S.V. Hoffmann and N.J. Mason and P.A. Ribeiro and M. Raposo and P. Lim{\~a}o-Vieira}, + Date-Added = {2017-03-02 10:09:38 +0000}, + Date-Modified = {2017-03-02 13:28:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {152--159}, + Title = {Water VUV Electronic State Spectroscopy by Synchrotron Radiation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Volume = {416}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}} + +@article{Chu75, + Author = {A. Chutjian and R. I. Hall and S. Trajmar}, + Date-Added = {2017-03-02 10:07:33 +0000}, + Date-Modified = {2018-03-27 06:51:53 +0000}, + Doi = {10.1063/1.431370}, + Eprint = {http://dx.doi.org/10.1063/1.431370}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {892--898}, + Title = {Electron-Impact Excitation of H$_2$O and D$_2$O at Various Scattering Angles and Impact Energies in the Energy-Loss Range 4.2--12 eV}, + Url = {http://dx.doi.org/10.1063/1.431370}, + Volume = {63}, + Year = {1975}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.431370}} + +@article{Dru10, + Author = {Druzhinin, Sergey I. and Mayer, Peter and Stalke, Dietmar and von B{\"u}low, Rixa and Noltemeyer, Mathias and Zachariasse, Klaas A.}, + Date-Added = {2017-03-02 10:01:02 +0000}, + Date-Modified = {2017-03-02 13:27:46 +0000}, + Doi = {10.1021/ja101336n}, + Eprint = {http://dx.doi.org/10.1021/ja101336n}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7730--7744}, + Title = {Intramolecular Charge Transfer With 1-Tert-Butyl-6-Cyano-1,2,3,4-Tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures With Calculations}, + Url = {http://dx.doi.org/10.1021/ja101336n}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja101336n}} + +@article{Han72, + Author = {Hanazaki, Ichiro}, + Date-Added = {2017-03-02 09:56:42 +0000}, + Date-Modified = {2017-03-02 13:26:55 +0000}, + Doi = {10.1021/j100658a012}, + Eprint = {http://dx.doi.org/10.1021/j100658a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {1982--1989}, + Title = {Vapor-Phase Electron Donor-Acceptor Complexes of Tetracyanoethylene and of Sulfur Dioxide}, + Url = {http://dx.doi.org/10.1021/j100658a012}, + Volume = {76}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100658a012}} + +@article{Cot15, + Author = {Coto, Pedro B. and Sharifzadeh, Sahar and Neaton, Jeffrey B. and Thoss, Michael}, + Date-Added = {2017-03-02 08:49:48 +0000}, + Date-Modified = {2017-03-06 09:05:54 +0000}, + Doi = {10.1021/ct500510k}, + Eprint = {http://dx.doi.org/10.1021/ct500510k}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {147--156}, + Title = {Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission}, + Url = {http://dx.doi.org/10.1021/ct500510k}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500510k}} + +@article{Tia06, + Author = {Tiago, Murilo L. and Chelikowsky, James R.}, + Date-Added = {2017-03-02 08:45:15 +0000}, + Date-Modified = {2017-03-02 08:51:42 +0000}, + Doi = {10.1103/PhysRevB.73.205334}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {19}, + Pages = {205334}, + Publisher = {American Physical Society}, + Title = {Optical Excitations in Organic Molecules, Clusters, and Defects Studied by First-Principles Green's Function Methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Volume = {73}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.73.205334}} + +@article{Aqu07, + Author = {Francesco Aquilante and Thomas Bondo Pedersen and Roland Lindh}, + Date-Added = {2017-02-28 10:04:44 +0000}, + Date-Modified = {2017-04-26 13:21:25 +0000}, + Doi = {10.1063/1.2736701}, + Eprint = {http://dx.doi.org/10.1063/1.2736701}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194106}, + Title = {Low-Cost Evaluation of the Exchange Fock Matrix From Cholesky and Density Fitting Representations of the Electron Repulsion Integrals}, + Url = {http://dx.doi.org/10.1063/1.2736701}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2736701}} + +@article{Van13, + Author = {Vancoillie, Steven and Delcey, Micka{\"e}l G. and Lindh, Roland and Vysotskiy, Victor and Malmqvist, Per-{\AA}ke and Veryazov, Valera}, + Date-Added = {2017-02-28 10:02:24 +0000}, + Date-Modified = {2017-04-26 13:20:45 +0000}, + Doi = {10.1002/jcc.23342}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {parallellization, CASPT2, multiconfigurational perturbation theory, high performance computing}, + Number = {22}, + Pages = {1937--1948}, + Title = {Parallelization of a Multiconfigurational Perturbation Theory}, + Url = {http://dx.doi.org/10.1002/jcc.23342}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23342}} + +@article{Aqu16, + Author = {Aquilante, Francesco and Autschbach, Jochen and Carlson, Rebecca K. and Chibotaru, Liviu F. and Delcey, Micka{\"e}l G. and De Vico, Luca and Fdez. Galv{\'a}n, Ignacio and Ferr{\'e}, Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E. and Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and Malmqvist, Per {\AA}ke and M{\"u}ller, Thomas and Nenov, Artur and Olivucci, Massimo and Pedersen, Thomas Bondo and Peng, Daoling and Plasser, Felix and Pritchard, Ben and Reiher, Markus and Rivalta, Ivan and Schapiro, Igor and Segarra-Mart{\'\i}, Javier and Stenrup, Michael and Truhlar, Donald G. and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Vysotskiy, Victor P. and Weingart, Oliver and Zapata, Felipe and Lindh, Roland}, + Date-Added = {2017-02-28 10:01:41 +0000}, + Date-Modified = {2017-04-26 13:21:03 +0000}, + Doi = {10.1002/jcc.24221}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electron correlation, gradients, molecular dynamics, parallelization, relativistic}, + Number = {5}, + Pages = {506--541}, + Title = {Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table}, + Url = {http://dx.doi.org/10.1002/jcc.24221}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24221}} + +@article{And90, + Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.}, + Date-Added = {2017-02-28 09:59:03 +0000}, + Date-Modified = {2017-04-26 13:14:04 +0000}, + Doi = {10.1021/j100377a012}, + Eprint = {http://dx.doi.org/10.1021/j100377a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {5483--5488}, + Title = {Second-Order Perturbation Theory With a CASSCF Reference Function}, + Url = {http://dx.doi.org/10.1021/j100377a012}, + Volume = {94}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}} + +@article{Chr96b, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2017-02-27 09:30:42 +0000}, + Date-Modified = {2017-04-26 13:13:35 +0000}, + Doi = {10.1063/1.472007}, + Eprint = {http://dx.doi.org/10.1063/1.472007}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1451--1459}, + Title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, + Url = {http://dx.doi.org/10.1063/1.472007}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}} + +@article{San11d, + Author = {Davide Sangalli and Pina Romaniello and Giovanni Onida and Andrea Marini}, + Date-Added = {2017-02-15 14:58:31 +0000}, + Date-Modified = {2017-02-15 14:58:57 +0000}, + Doi = {10.1063/1.3518705}, + Eprint = {http://dx.doi.org/10.1063/1.3518705}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034115}, + Title = {Double excitations in correlated systems: A many--body approach}, + Url = {http://dx.doi.org/10.1063/1.3518705}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3518705}} + +@article{Jac17a, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, + Date-Added = {2017-02-06 16:55:16 +0000}, + Date-Modified = {2017-02-15 17:21:16 +0000}, + Doi = {10.1021/acs.jctc.6b01169}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {767--783}, + Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01169}} + +@article{Kne16, + Author = {Knecht, Stefan and Keller, Sebastian and Autschbach, Jochen and Reiher, Markus}, + Date-Added = {2017-02-02 13:42:19 +0000}, + Date-Modified = {2017-02-02 13:42:32 +0000}, + Doi = {10.1021/acs.jctc.6b00889}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5881--5894}, + Title = {A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00889}} + +@article{Ren16, + Author = {Ren, Jiajun and Yi, Yuanping and Shuai, Zhigang}, + Date-Added = {2017-02-02 13:41:59 +0000}, + Date-Modified = {2017-02-02 13:42:16 +0000}, + Doi = {10.1021/acs.jctc.6b00696}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4871--4878}, + Title = {Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00696}} + +@article{Hoy16, + Author = {Hoyer, Chad E. and Ghosh, Soumen and Truhlar, Donald G. and Gagliardi, Laura}, + Date-Added = {2017-02-02 09:38:40 +0000}, + Date-Modified = {2017-02-02 09:38:54 +0000}, + Doi = {10.1021/acs.jpclett.5b02773}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {586-591}, + Title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}} + +@article{Ste81, + Author = {Steer, R. P.}, + Date-Added = {2017-01-24 19:53:51 +0000}, + Date-Modified = {2017-06-02 12:37:30 +0000}, + Doi = {10.1007/BF03052411}, + Issn = {0162-7546}, + Journal = {Rev. Chem. Interm.}, + Number = {1}, + Pages = {1--41}, + Title = {Structure and Decay Dynamics of Electronic Excited States of Thiocarbonyl Compounds}, + Url = {http://dx.doi.org/10.1007/BF03052411}, + Volume = {4}, + Year = {1981}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF03052411}} + +@article{Pea13, + Author = {Peach, M. J. G. and Warner, N. and Tozer, D. J.}, + Date-Added = {2017-01-20 10:08:46 +0000}, + Date-Modified = {2017-01-20 10:14:37 +0000}, + Journal = {Mol. Phys.}, + Pages = {1271--1274}, + Title = {On the Triplet Instability in TDDFT}, + Volume = {111}, + Year = {2013}} + +@article{Aza17, + Author = {Azarias, C. and Duchemin, I. and Blase, X. and Jacquemin, D.}, + Date-Added = {2017-01-18 05:36:18 +0000}, + Date-Modified = {2017-01-18 14:55:21 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {034301}, + Title = {Bethe-Salpeter Study of Cationic Dyes: Comparisons with ADC(2) and TD-DFT}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Kra16, + Author = {Krause, Katharina and Klopper, Wim}, + Date-Added = {2017-01-18 04:42:49 +0000}, + Date-Modified = {2017-05-02 14:32:48 +0000}, + Doi = {10.1002/jcc.24688}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, + Number = {6}, + Pages = {383--388}, + Title = {Implementation of the Bethe-Salpeter Equation in the TURBOMOLE Program}, + Url = {http://dx.doi.org/10.1002/jcc.24688}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24688}} + +@article{Hun16, + Author = {Hung, Linda and da Jornada, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and \"O\ifmmode \breve{g}\else \u{g}\fi{}\"ut, Serdar}, + Date-Added = {2017-01-18 04:00:45 +0000}, + Date-Modified = {2017-01-18 04:00:58 +0000}, + Doi = {10.1103/PhysRevB.94.085125}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {13}, + Pages = {085125}, + Publisher = {American Physical Society}, + Title = {Excitation Spectra of Aromatic Molecules Within a Real-Space $GW$-BSE Formalism: Role of Self-Consistency and Vertex Corrections}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Volume = {94}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.085125}} + +@article{San15, + Author = {Sander, Tobias and Maggio, Emanuele and Kresse, Georg}, + Date-Added = {2017-01-18 03:52:52 +0000}, + Date-Modified = {2017-01-18 03:53:07 +0000}, + Doi = {10.1103/PhysRevB.92.045209}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {14}, + Pages = {045209}, + Publisher = {American Physical Society}, + Title = {Beyond the Tamm-Dancoff Approximation for Extended Systems Using Exact Diagonalization}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.92.045209}} + +@article{Len16, + Abstract = {Acene is a type of important organic semiconductor which has promising applications in various optoelectronic devices. The fission of a singlet to triplet in it has been expected to elevate the quantum efficiency of organic solar cells. However{,} the quantum efficiency is still very low and the fission process is still under debate. Controversies also exist on the energies of the singlet and triplet states in acene. Using the many-body Green{'}s function theory{,} which includes the GW method and Bethe-Salpeter equation (BSE){,} we compared the electronic excited states of several kinds of acene molecules (naphthalene to pentacene) at geometries optimized by different approaches. The energies of both the singlet and triplet depend strongly on the geometries of the molecules and their stacking. The non-negligible contribution from the resonant and anti-resonant transition coupling can cause large errors of the Tamm-Dancoff approximation{,} and the full BSE is required to get accurate results which are consistent with experiments. We found that accurate ionization energies and exciton energies can only be obtained when the geometries optimized by the Hartree-Fock approach are used. Singlet fission may be realized in isolated molecules{,} clusters{,} and surfaces{,} but it is hard in perfect pentacene crystals energetically. We provide a methodology for future research on acene-based solar cells and other optoelectronic devices.}, + Author = {Leng, Xia and Feng, Jin and Chen, Tingwei and Liu, Chengbu and Ma, Yuchen}, + Date-Added = {2017-01-18 03:51:10 +0000}, + Date-Modified = {2017-03-06 09:06:18 +0000}, + Doi = {10.1039/C6CP05902C}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {30777-30784}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical Properties of Acene Molecules and Pentacene Crystal From the Many-Body Green{'}s Function Method}, + Url = {http://dx.doi.org/10.1039/C6CP05902C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05902C}} + +@article{Ran16, + Author = {Rangel, Tonatiuh and Berland, Kristian and Sharifzadeh, Sahar and Brown-Altvater, Florian and Lee, Kyuho and Hyldgaard, Per and Kronik, Leeor and Neaton, Jeffrey B.}, + Date-Added = {2017-01-18 03:46:30 +0000}, + Date-Modified = {2017-01-18 03:48:15 +0000}, + Doi = {10.1103/PhysRevB.93.115206}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {16}, + Pages = {115206}, + Publisher = {American Physical Society}, + Title = {Structural and Excited-State Properties of Oligoacene Crystals From First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.115206}} + +@article{Gru09, + Author = {Gr{\"u}ning, Myrta and Marini, Andrea and Gonze, Xavier}, + Date-Added = {2017-01-18 03:34:17 +0000}, + Date-Modified = {2017-01-18 15:10:24 +0000}, + Doi = {10.1021/nl803717g}, + Eprint = {http://dx.doi.org/10.1021/nl803717g}, + Journal = {Nano Lett.}, + Number = {8}, + Pages = {2820--2824}, + Title = {Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation}, + Url = {http://dx.doi.org/10.1021/nl803717g}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/nl803717g}} + +@article{Sim88, + Author = {B. Simard and R. P. Steer and R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 20:26:23 +0000}, + Date-Modified = {2017-06-04 18:17:22 +0000}, + Doi = {10.1139/v88-062}, + Eprint = {http://dx.doi.org/10.1139/v88-062}, + Journal = {Can. J. Chem.}, + Number = {3}, + Pages = {359--366}, + Title = {Vibrational Analysis of the Low Resolution $\tilde{a} \leftarrow \tilde{X}$ Absorption Spectra of BrClCS and Br$_2$CS}, + Url = {http://dx.doi.org/10.1139/v88-062}, + Volume = {66}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v88-062}} + +@article{Sim87, + Abstract = {{\~A}-X̃ room temperature and jet-cooled fluorescence excitation spectra of BrClCS and Br2CS have been recorded. Vibrational analyses place the electronic origins of BrClCS and Br2CS at 18 363 and 17 992 cm−1, respectively. In both molecules, all six {\~A} state vibrational frequencies have been obtained. In addition, some ground state vibrational frequencies of BrClCS have been reevaluated. The excited molecules exhibit nonplanar structures in their {\~A} states. By fitting quadratic-Gaussian and quartic-quadratic double-minimum potentials to the observed levels of the {\~A} state out-of-plane manifolds, the equilibrium out-of-plane angles and barrier heights opposing molecular inversion have been estimated to be 26 $\pm$ 1$\,^{\circ}$ and 538 $\pm$ 5 cm−1 for BrClCS and 19 $\pm$ 1$\,^{\circ}$ and 465 $\pm$ 30 cm−1 for Br2CS. Comparisons with other tetraatomic thiocarbonyls support the given assignments. }, + Author = {B Simard and P.A Hackett and R.P Steer}, + Date-Added = {2017-01-09 20:24:14 +0000}, + Date-Modified = {2017-06-22 12:02:59 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {307--328}, + Title = {$\tilde{A}-\tilde{X}$ Laser Excitation Spectroscopy of BrClCS and Br$_2$CS at Room Temperature and in Cold Supersonic Jets}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Volume = {126}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}} + +@article{Mou70b, + Abstract = {The near-u.v. band spectra of ClFCS have been photographed under conditions of high pressure-path and resolution at 30[degree] and -77[degree].}, + Author = {Moule, D. C. and Subramaniam, C. R.}, + Date-Added = {2017-01-09 20:22:04 +0000}, + Date-Modified = {2017-05-27 16:41:39 +0000}, + Doi = {10.1039/C29700000943}, + Issue = {15}, + Journal = {J. Chem. Soc. D}, + Pages = {943-944}, + Publisher = {The Royal Society of Chemistry}, + Title = {The $^1A" \leftarrow 1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://dx.doi.org/10.1039/C29700000943}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C29700000943}} + +@article{Lee07, + Author = {Kunhye Lee and Kyoung Koo Baeck}, + Date-Added = {2017-01-09 20:15:51 +0000}, + Date-Modified = {2017-01-09 20:16:01 +0000}, + Doi = {10.1063/1.2805397}, + Eprint = {http://dx.doi.org/10.1063/1.2805397}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234301}, + Title = {A theoretical study of the low-lying excited electronic states of thiocarbonyl chlorofluoride and their dissociation pathways}, + Url = {http://dx.doi.org/10.1063/1.2805397}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2805397}} + +@article{Sta95b, + Abstract = {The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, $\pi$*) state.}, + Author = {Stanton, John F. and Gauss, J{\"u}rgen}, + Date-Added = {2017-01-09 14:57:09 +0000}, + Date-Modified = {2017-01-09 14:57:23 +0000}, + Doi = {10.1007/BF01133076}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Number = {5}, + Pages = {267--289}, + Title = {Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS1 state of HFCO}, + Url = {http://dx.doi.org/10.1007/BF01133076}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01133076}} + +@article{Fis69, + Abstract = {A new analysis of the 2670 {\AA} absorption spectrum of formyl fluoride is presented. Many temperature dependent bands are observed for the first time. The electronic origins of HCOF and DCOF are located at 37 488 and 37 504 cm−1. The spectrum is assigned to a transition between a planar ground state 1A′, of symmetry group Cs, and a pyramidal excited state 1A, of symmetry group C1, with the out-of-plane angle between the CO axis and the HCF plane in the range 30 to 35$\,^{\circ}$. Inversion doubling leads to measurable splitting for bands with 2, 3 (1+, 1−) and 4, 5 (2+, 2−) quanta of the CH out-of-plane bending mode, ν6′, excited. Transitions from the vibrationally excited ground state give the first direct experimental measurement of νδ″ for HCOF, 1010 cm−1.}, + Author = {Gad Fischer}, + Date-Added = {2017-01-09 14:48:28 +0000}, + Date-Modified = {2017-06-27 11:32:20 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {37--53}, + Title = {The 2670 $\AA$ Absorption System of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Volume = {29}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}} + +@article{Jud85b, + Abstract = {Thioformyl chloride has been synthesized by the pyrolysis of chloromethyl methyl sulfide. Both T-S and S-S {\~a}3A″ ↠X̃1A′ and {\~A}1A″ ↠X̃1A′ systems have been observed in absorption under conditions of low resolution, 1.5 nm/mm, and long pathlength, 96 m. The 0-0 origin of the T-S system was placed at 17233.9 cm−1 and the vibrational modes ν3(CS)ν5(ClCS) at 865.0221.1cm−1. The origin of the stronger S-S system was observed at 18792.0 cm−1. Quanta of ν2(SCH)/ν3(CS)/ν4(CCl)/ν5(ClCS)/ν6 (wag) were found at 1338.7/848.0/556.3/230.2/119.7 cm−1. A barrier height of 616.3 cm−1 was obtained for the {\~A}1A″ state from a fit of the vibrational quanta of a Gaussian-quadratic double minimum function to the 60, 61, 62, 63 levels of the inversion manifold.}, + Author = {R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-09 14:10:50 +0000}, + Date-Modified = {2017-05-27 17:39:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Struct.}, + Number = {1}, + Pages = {77--84}, + Title = {Thiocarbonyl Spectroscopy: The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ and $\tilde{a}^3A" \leftarrow \tilde{X}^1A'$ Electronic Transitions in Thioformyl Chloride, CHCIS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}} + +@article{Jud85, + Abstract = {The ultraviolet absorption spectrum of formyl chloride has been recorded under conditions of modest resolution, 0.75 nm/mm, and long pathlengths, 96 m. The 314- to 269-nm spectrum proved to have well-defined vibrational fine structure and was assigned to the electron promotion, n → π∗. A comparison of the spectra of CHClO at 25 and −78$\,^{\circ}$C with CDClO led to the assignments: pseudo-origin, ν2, ν4, ν5, and ν6; 32754.732775.3, 1153.81092.0, 633.6633.4, 306.3303.1, and 779.5566.5cm−1 for CHClOCDClO, respectively. A fit of the 60, 62, 63, and 65 levels to those generated from a Gaussian-quadratic model potential yielded a barrier height of 1608.8 cm−1 and an out-of-plane angle of 48.6$\,^{\circ}$ for the {\~A} state.}, + Author = {R.H Judge and D.C Moule}, + Date-Added = {2017-01-09 14:09:07 +0000}, + Date-Modified = {2017-05-27 16:32:14 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {302--309}, + Title = {The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Formyl Chloride, CHClO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}} + +@article{Fra93, + Abstract = {Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,Ï€*) state to be non-planar and to lie 111 kcal mol−1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.}, + Author = {Francisco, J. S. and Li, Z. J.}, + Date-Added = {2017-01-09 12:44:12 +0000}, + Date-Modified = {2017-05-27 16:47:47 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {591--597}, + Title = {Theoretical Characterisation of the Lowest $n \rightarrow \pi^\star$ Electronic State of CF$_2$O. Is it Planar or Non-Planar?}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Volume = {214}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}} + +@article{Jud83b, + Author = {R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 12:31:26 +0000}, + Date-Modified = {2017-05-27 16:19:18 +0000}, + Doi = {10.1063/1.445414}, + Eprint = {http://dx.doi.org/10.1063/1.445414}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4806--4810}, + Title = {Analysis of the 254.7 nm Absorption System of Carbonyl Fluoride}, + Url = {http://dx.doi.org/10.1063/1.445414}, + Volume = {78}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.445414}} + +@article{Clo87b, + Author = {Clouthier, Dennis J.}, + Date-Added = {2017-01-09 10:04:55 +0000}, + Date-Modified = {2017-04-26 13:35:28 +0000}, + Doi = {10.1021/j100290a016}, + Eprint = {http://dx.doi.org/10.1021/j100290a016}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {1354--1357}, + Title = {The Electronic Spectrum of Thioketene and the Excited-State Structure of Ketene}, + Url = {http://dx.doi.org/10.1021/j100290a016}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100290a016}} + +@article{Jar91, + Abstract = {The + combination band of HCCS and the C-D stretching fundamentals of HDCCS and DCCS in the gas phase have been investigated by high-resolution FTIR spectroscopy. All upper vibrational levels were perturbed. This investigation has yielded accurate values for the ground-state rotational constant for all three isotopomers and this has enabled the positions of the hydrogen nuclei to be precisely fixed in an structure. In addition{,} the fundamental frequencies for all three isotopomers from both low- and high-resolution spectra are presented.}, + Author = {Jarman, Clive N. and Kroto, Harold W.}, + Date-Added = {2017-01-09 09:55:46 +0000}, + Date-Modified = {2017-01-09 09:55:58 +0000}, + Doi = {10.1039/FT9918701815}, + Issue = {12}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {1815--1826}, + Publisher = {The Royal Society of Chemistry}, + Title = {High-resolution Fourier-transform infrared spectroscopy of [small nu]3+[small nu]8 H2CCS{,} [small nu]1 HDCCS and [small nu]1 D2CCS in the gas phase: an improved rS structure for thioketene}, + Url = {http://dx.doi.org/10.1039/FT9918701815}, + Volume = {87}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9918701815}} + +@article{McD91, + Author = {Ruth McDiarmid and Aharon Gedanken}, + Date-Added = {2017-01-08 20:45:14 +0000}, + Date-Modified = {2017-01-08 20:45:25 +0000}, + Doi = {10.1063/1.460975}, + Eprint = {http://dx.doi.org/10.1063/1.460975}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {2220--2221}, + Title = {Assignment of Franck--Condon enabled vibrations in the NV1â†X̃ transition of cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.460975}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460975}} + +@article{Kov94, + Abstract = {MCSCF calculations are reported for the electronic ground state and the two lowest excited singlet states of cyclopentadiene. Molecular geometries have been optimized for each state individually and the complete harmonic force field calculated. Similar to the situation found for cis- and (trans-butadiene the CC double bond length significantly increases on electron excitation and the CC single bond length within the cis-butadiene substructure decreases. The changes in the vibrational frequencies and in the character of the vibrational modes on excitation is documented in detail. Whereas the electronic ground state and the 1 1B2 state have C2v symmetry (with the carbon ring system and the CH bonds in one plane) the 2 1A1 state is predicted to have a lower symmetry with a very shallow minimum for the respective torsional modes.}, + Author = {Tom{\'a}s̆ Kov{\'a}r̆ and Hans Lischka}, + Date-Added = {2017-01-08 20:43:20 +0000}, + Date-Modified = {2017-01-08 20:43:36 +0000}, + Doi = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct., THEOCHEM}, + Pages = {71--82}, + Title = {Structure and harmonic vibrational frequencies of cyclopentadiene in the lowest singlet states}, + Url = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Volume = {303}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}} + +@article{Sab90, + Author = {A. Sablji{\'c} and R. McDiarmid}, + Date-Added = {2017-01-08 20:22:33 +0000}, + Date-Modified = {2018-01-15 18:52:09 +0000}, + Doi = {10.1063/1.458770}, + Eprint = {http://dx.doi.org/10.1063/1.458770}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3850--3855}, + Title = {Analysis of the Absorption Spectrum of the $NV_1$ Transition of Cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.458770}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458770}} + +@article{Job69, + Abstract = {The polarizations of representative bands in the 1A2-1A1 systems of H2CO, D2CO, and HDCO are determined by analysis of rotational fine structure of the absorption spectra. In addition to bands of types A, B, and C, there are observed Coriolis couplings about inertial axes a, b, and c. From these identifications the six excited-state fundamental vibrational frequencies are found and confirmed for each molecule: All except the Cî—¸H stretching frequencies are reduced by at least 25% on electronic excitation. Overtones of the out-of-plane bending mode are discussed in detail. The upper state geometrical parameters obtained from the rotational fine structure are r0(CH) = 1.092 {\AA}, r0(CO) = 1.321 {\AA}, ∠HCH = 121.5$\,^{\circ}$ and an out-of-plane angle of 20.5$\,^{\circ}$.}, + Author = {V.A. Job and V. Sethuraman and K.K. Innes}, + Date-Added = {2017-01-07 10:32:42 +0000}, + Date-Modified = {2017-04-26 13:24:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {365--426}, + Title = {The 3500 {\AA} $^1$A$_2$ - X̃$^1$A$_1$ Transition of Formaldehyde-h$_2$, d$_2$, and hd: Vibrational and Rotational Analyses}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Volume = {30}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}} + +@article{Bro85, + Abstract = {The microwave spectra of the four major isotopic species of the unstable molecule selenoformaldehyde have been assigned. The limited number of isotopic variants yields the following structure: r(Cî—»Se) = 175.9 pm, ∠(HCH) = 120.4$\,^{\circ}$ and r(Cî—¸H) assumed to be 109 pm. The dipole moment is 1.41 $\pm$ 0.01 D.}, + Author = {R.D. Brown and P.D. Godfrey and D. McNaughton}, + Date-Added = {2017-01-07 09:38:36 +0000}, + Date-Modified = {2017-01-07 09:38:48 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {29--30}, + Title = {The microwave spectrum of selenoformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Volume = {118}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}} + +@article{Dun88, + Abstract = {Pyrolysis jet spectroscopy, in which precursor species are heated to pyrolysis temperatures just prior to expansion from the nozzle of a supersonic free jet, is demonstrated to be a viable technique for the production and characterization of rotationally cold transient molecules and free radicals.}, + Author = {James R. Dunlop and Jerzy Karolczak and Dennis J. Clouthier}, + Date-Added = {2017-01-06 17:30:17 +0000}, + Date-Modified = {2017-01-06 17:30:32 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {362--368}, + Title = {Pyrolysis jet spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Volume = {151}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}} + +@article{Jud84, + Author = {Judge, R. H. and Moule, D. C.}, + Date-Added = {2017-01-06 17:27:57 +0000}, + Date-Modified = {2017-04-26 13:40:07 +0000}, + Doi = {10.1021/ja00331a004}, + Eprint = {http://dx.doi.org/10.1021/ja00331a004}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {5406-5407}, + Title = {Detection of ${a}^3$A$_2$(n,$\pi^*$) Selenoformaldehyde by Flash Pyrolysis}, + Url = {http://dx.doi.org/10.1021/ja00331a004}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00331a004}} + +@article{Kni86, + Abstract = {The torsional data for \{CF3NO\} have been rein vest igated. A model with a single degree of freedom and three adjustable parameters is sufficient to fit data to v = 8 in the electronic ground state. For \{CF3NO\} we obtain Fo = 1.9822(42) cm−1, \{V3\} = 238.4(1.6) cm−1 and \{V6\} = −5.8(1.6) cm−1 or Fo = 1.9894(66) cm−1,F3= −0.194(55) cm−1 and \{V3\} = 239.3(1.9) cm−1. A similar treatment for \{CF3CHO\} gives Fo = 1.97(14) cm−1, \{V3\} = 305(25) cm−1 and \{V6\} = −8.7(1.2) cm−1. A need for a re-examination of the torsional fundamental is indicated for CF3CHO. These studies support the general conclusion that for a heavy internal top the internal rotation constant, Fo, required to fit a range of torsional splittings is different from that calculated from structural considerations alone. The difference indicates a large change in F with torsional averaging. }, + Author = {David W. Knight and A.Peter Cox}, + Date-Added = {2017-01-06 11:32:59 +0000}, + Date-Modified = {2017-09-15 16:52:23 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {103--107}, + Title = {Combined Microwave-Optical Barrier Determination for Molecules with a Heavy Symmetric Internal Top: CF$_3$NO and CF$_3$CHO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Volume = {132}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}} + +@article{Dye88, + Abstract = {The LIF excitation spectrum of jet-cooled CFNO in the visible has been reinterpreted and the torsional structure has been analysed in detail yielding a barrier to internal rotation of 601.5 cm. The predissociation dynamics of jet-cooled CFNO([double prime]) have been re-examined using single vibranic level excitation with a pulsed dye laser and fluorescence decay measurements. Quantum beats and biexponential fluorescence decay behaviour indicate that all levels of the S(n{,}*) state are coupled to levels of the T state. The NO photofragment yield spectrum indicates that vibrations with CNO bending character act as promoting modes for the radiationless transition out of S. Rotational distributions of the nascent NO photoproduct have been characterised in detail and are found to deviate little from statistical distributions{,} but the / spin-orbit branching ratio is very non-statistical{,} favouring the lower [capital Pi] state of NO. The threshold for the dissociation of CFNO() and the electronic origin of the a[dagger]? transition (T) have been redetermined and are found to coincide (= 13 980 +/- 60 cm{,} T= 13 929.7 cm). Intersystem crossing and the T state are found to be important in the predissociation dynamics of all but the lowest -state levels.}, + Author = {Dyet, Julie A. and McCoustra, Martin R. S. and Pfab, Josef}, + Date-Added = {2017-01-06 10:37:07 +0000}, + Date-Modified = {2017-09-15 16:53:45 +0000}, + Doi = {10.1039/F29888400463}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {463--482}, + Publisher = {The Royal Society of Chemistry}, + Title = {The spectroscopy{,} Photophysics and Photodissociation Dynamics of Jet-Cooled CF$_3$NO$[\tilde{A}(n{,}\pi^\star)]$}, + Url = {http://dx.doi.org/10.1039/F29888400463}, + Volume = {84}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29888400463}} + +@article{McC90, + Abstract = {Recent work on the electronic spectroscopy of halogen substituted nitrosomethanes in the visible spectral region is reviewed with particular reference to laser-induced fluorescence and photofragment yield spectra in supersonic free-jet expansions. The A(n, Ï€*)-X electronic spectra in the 650--720 nm region are dominated by progressions in low frequency torsional modes, that reflect eclipsed to staggered dihedral conformational changes upon electronic excitation. The observed torsional progressions can be understood well on the basis of spectral simulations that utilize a simple one-dimensional Hamiltonian for the hindered internal rotation. The relevance of these laser spectroscopic studies for current work on the state-selected photophysics and photodissociation dynamics of the title compounds is highlighted.}, + Author = {M.R.S. McCoustra and J. Pfab}, + Date-Added = {2017-01-06 10:19:44 +0000}, + Date-Modified = {2017-01-06 10:20:03 +0000}, + Doi = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}, + Issn = {0584-8539}, + Journal = {SpectroChim. Acta A}, + Number = {6}, + Pages = {937--955}, + Title = {Free-jet studies of the visible spectroscopy of some perhalonitrosomethanes}, + Url = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Volume = {46}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}} + +@article{Gor79b, + Author = {Robert D. Gordon and Paula Luck}, + Date-Added = {2017-01-06 09:43:06 +0000}, + Date-Modified = {2017-05-10 17:43:54 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {480--483}, + Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Volume = {65}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}} + +@article{Yac11, + Author = {Andrey Yachmenev and Sergei N. Yurchenko and Tristan Ribeyre and Walter Thiel}, + Date-Added = {2017-01-05 21:50:16 +0000}, + Date-Modified = {2017-01-05 21:50:26 +0000}, + Doi = {10.1063/1.3624570}, + Eprint = {http://dx.doi.org/10.1063/1.3624570}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074302}, + Title = {High-level ab initio potential energy surfaces and vibrational energies of H2CS}, + Url = {http://dx.doi.org/10.1063/1.3624570}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3624570}} + +@article{Jud79, + Abstract = {The {\~A}1A2-X̃1A1 electronic absorption spectra of CH2S and CD2S have been photographed under high resolution. Selected bands have been rotationally analyzed by least squares line fitting and by band contour methods. Improved rotational constants have been obtained for the ground states of CH2S and CD2S by use of combination differences. Bands of all three polarizations appear in the electronic spectrum. The type A origin band is magnetic dipole allowed, whereas the 401 band is type B. Perturbations are identified in the 000 and 301403 bands of CH2S. The rotational constant A in the upper state decreases rapidly, in accordance with theoretical calculations, as successive quanta of the inversion mode ν′4 are excited. The planar inertial defect has a small positive value in the zero level of the upper state although the molecule is slightly nonplanar; the r8 geometry is r(CH) = 1.082 {\AA}, r(CS) = 1.701 {\AA}, angle HCH = 120$\,^{\circ}$, and the out-of-plane angle is approximately 10$\,^{\circ}$.}, + Author = {R.H. Judge and G.W. King}, + Date-Added = {2017-01-05 21:28:07 +0000}, + Date-Modified = {2017-01-05 21:28:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {51--88}, + Title = {Thioformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Volume = {78}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}} + +@article{Clo90, + Abstract = {High-resolution laser fluorescence excitation spectra of vibronic bands in the {\~A}1A2-X̃1A1 system of H2C78Se, H2C80Se, and D2C80Se have been observed with Doppler-limited resolution. Three bands have been analyzed, yielding upper state molecular constants and improved ground state constants. The electronic transition is shown to be singlet-singlet in nature and the band polarizations are consistent with previous vibronic assignments. Erratic perturbations are observed in all three bands. The derived excited state r0 structure is similar to that of H2CS, suggesting that selenoformaldehyde adopts a near-planar equilibrium structure in the excited state.}, + Author = {Dennis J Clouthier and R.H Judge and D.C Moule}, + Date-Added = {2017-01-05 21:18:50 +0000}, + Date-Modified = {2017-06-02 12:37:02 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {175--203}, + Title = {Selenoformaldehyde: Rotational Analysis of the {\~A}$^1A_2$-X̃$^1A_1$ 735 nm Band System of H$_2$C$^{78}$Se, H$_2$C$^{80}$Se, and D$_2$C$^{78}$Se from High-Resolution Laser Fluorescence Excitation Spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}} + +@article{Jud88, + Author = {R. H. Judge and D. J. Clouthier and D. C. Moule}, + Date-Added = {2017-01-05 21:14:01 +0000}, + Date-Modified = {2017-06-04 18:12:09 +0000}, + Doi = {10.1063/1.455128}, + Eprint = {http://dx.doi.org/10.1063/1.455128}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1807--1812}, + Title = {The Laser Excitation Spectrum of CH$_2$Se and CD$_2$Se in the Near Infrared}, + Url = {http://dx.doi.org/10.1063/1.455128}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.455128}} + +@article{Clo87, + Abstract = {The excitation spectra of CH2Se were recorded over the 695--750 nm region with an excimer pumped dye laser system (4 mJ/pulse). The selenoformaldehyde was found to be thermally unstable in the gas phase at low pressures and was observed by the combined techniques of flash pyrolysis and laser-induced fluorescence, LIF. While the majority of bands were found to be in excellent agreement (position, intensity, band contour) with bands of the a3A2 ↠X1A1 transition observed earlier in absorption, a group of new bands was detected which had a different photophysical behavior. These were assigned to the A1A2 ↠X1A1 spin-allowed transition. The origin of this S1 ↠S0 system at 13635 cm− was a type-a (Z polarized) magnetic dipole band. The singlet---triplet interval was found to be 1466 cm−1.}, + Author = {Dennis J. Clouthier and R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-05 21:06:30 +0000}, + Date-Modified = {2017-04-26 13:38:34 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {417--422}, + Title = {The Laser Excitation Spectrum of Selenoformaldehyde: Vibrational Analyses of the A$^1$A$_2$ $\leftarrow$ X$^1$A$_1$ and a$^3$A$_2$ $\leftarrow$ X$^1$A$_1$ Electronic Transitions}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Volume = {114}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}} + +@article{Bol83, + Author = {M. Y. Boluk and D. C. Moule and D. J. Clouthier}, + Date-Added = {2017-01-05 21:00:04 +0000}, + Date-Modified = {2017-05-27 16:38:00 +0000}, + Doi = {10.1139/v83-298}, + Eprint = {http://dx.doi.org/10.1139/v83-298}, + Journal = {Can. J. Chem.}, + Number = {8}, + Pages = {1743--1748}, + Title = {Selenoketone Spectroscopy: Vibronic Analysis of the and $n \rightarrow \pi^\star$ Electronic Transitions in F$_2$CSe}, + Url = {http://dx.doi.org/10.1139/v83-298}, + Volume = {61}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v83-298}} + +@article{Sub74, + Abstract = {The visible absorption spectrum of thiocarbonyl chlorofluoride, ClFCS, in the region 5000 to 3000 {\AA} has been observed under conditions of high resolution in the vapor phase and has been assigned to the {\~A}1A″(nπ∗) ↠X̃1A′ and {\~a}8A″(n, π∗) ↠X̃1A′ electronic transitions. All six fundamental modes have been assigned for both the upper and lower singlet electronic states. From the observed splittings of the even-odd quanta of ν6′ in the spectrum the barrier to inversion in the {\~A}1A″ state has been evaluated to be 1556.0 $\pm$ 45 cm−1. }, + Author = {C.R. Subramaniam and D.C. Moule}, + Date-Added = {2017-01-05 16:09:31 +0000}, + Date-Modified = {2017-06-22 12:03:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {443--454}, + Title = {Analysis of the $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Volume = {53}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}} + +@article{Mou71, + Author = {D. C. Moule and P. D. Foo}, + Date-Added = {2017-01-05 12:12:48 +0000}, + Date-Modified = {2017-05-27 16:30:16 +0000}, + Doi = {10.1063/1.1676214}, + Eprint = {http://dx.doi.org/10.1063/1.1676214}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1262--1268}, + Title = {Analysis of the 2973 {\AA} Absorption System of Phosgene}, + Url = {http://dx.doi.org/10.1063/1.1676214}, + Volume = {55}, + Year = {1971}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1676214}} + +@article{Jon69, + Abstract = {Double-minimum potential functions have been determined whose vibrational energy levels agree with those observed for the out-of-plane bending potentials of the 1A2 and 3A2 states of H2CO and D2CO. In the determination of the effective structure for each of these electronic states all geometrical parameters except the out-of-plane bending angle θ were assumed to be rigid during the bending vibration. A probability distribution of θ for each level was obtained from the vibrational wave functions. Effective values of the rigid geometrical parameters were determined by adjusting their values until the rotational constants calculated as expectation values of the reciprocals of inertia agreed with the experimentally known rotational constants. The bond lengths were assumed to be the same for H2CO and D2CO. Thus an effective geometrical structure was determined for each electronic state and a corresponding set of rotational constants was calculated for each vibrational level of the bending potential. For the 1A2 state of H2CO the effective structure is s(Cî—¸H) = 1.095{\AA}, r(Cî—¸O) = 1.325{\AA}, and 2β (HCH) = 118$\,^{\circ}$. The bending angle g is specified by a distribution function for each level.}, + Author = {V.T Jones and J.B Coon}, + Date-Added = {2017-01-05 10:03:19 +0000}, + Date-Modified = {2017-04-26 13:31:31 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--154}, + Title = {Rotational Constants and Geometrical Structure of the $^1A_2$ and $^3A_2$ States of H$_2$CO and D$_2$CO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Volume = {31}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}} + +@article{Mou70, + Abstract = {Bands of the 1A2 ↠1A1 system of F2CS have been photographed in absorption under conditions of moderately high resolution and at −77$\,^{\circ}$C under low resolution. The spectra have been analyzed in terms of ν1′, ν2′, ν3′, ν4′, and ν4″. A barrier height of 3100--3400 cm−1 and a nonplanar equilibrium angle of 30.5--34.1$\,^{\circ}$ is calculated for the 1A2 state.}, + Author = {D.C Moule and A.K Mehra}, + Date-Added = {2017-01-05 09:55:24 +0000}, + Date-Modified = {2017-05-27 16:42:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--148}, + Title = {The $^1A_2 - ^1A_1$ Transition in Thiocarbonyl Difluoride at 23477.1 cm$^{−1}$}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Volume = {35}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}} + +@article{Hua14, + Abstract = {Abstract The equilibrium geometries, vibrational frequencies and normal modes of \{F2CS\} and F2CS+ X ∼ 2 B 2 , A ∼ 2 B 1 , and B ∼ 2 A 1 states were obtained by utilizing both density functional and coupled-cluster (CC2) theories. Franck--Condon factors were calculated by using the harmonic-oscillator model taking into account the Duschinsky effect, based on which photoelectron spectra were simulated. The adiabatic ionization energies were computed by the CCSD(T) method extrapolated to the complete basis set limit. The computed equilibrium structures and vibrational frequencies are generally in agreement with the experiment, except in few cases. The \{B3LYP\} and \{CC2\} approaches perform equally well in the computations of F2CS. The simulated photoelectron spectra of \{F2CS\} are also in accord with the experiment, indicating that the calculated structures are reliable. The computed adiabatic ionization energies are in agreement with the experiment within 0.01, 0.02, and 0.06 eV for the three ionic states, respectively. }, + Author = {Cyong-Huei Huang and Chiing-Chang Chen and Yu-Kuei Chen and Shih-Chieh Tsai and Jia-Lin Chang}, + Date-Added = {2017-01-05 09:46:00 +0000}, + Date-Modified = {2017-01-05 09:46:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Thiocarbonyl fluoride}, + Pages = {99--105}, + Title = {A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Volume = {440}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}} + +@article{Din99, + Abstract = {High-resolution cavity ring-down spectroscopy has been used to record three vibronic bands of the AA[double prime]-[X with combining tilde]A[prime or minute] ([small pi]*a[dagger]?n) transition of room-temperature formyl chloride (HClCO). These three bands (6{,} 56 and 256) are all vibronically induced through the activity of the out-of-plane inversion vibration [small nu]{,} and are found to obey type- selection rules. Rotational constants have been derived from the analysis of these bands and used to give information on the geometrical structure of the excited state. The properties of the Astate are found to be intermediate between those of the corresponding states of formaldehyde and formyl fluoride.}, + Author = {Ding, Hongbin and J. Orr-Ewing, Andrew and N. Dixon, Richard}, + Date-Added = {2017-01-03 16:43:27 +0000}, + Date-Modified = {2017-05-27 16:34:30 +0000}, + Doi = {10.1039/A904907J}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4181--4185}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rotational Structure in the $\tilde{A}^1A" - \tilde{X}^1A'$ Spectrum of Formyl Chloride}, + Url = {http://dx.doi.org/10.1039/A904907J}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A904907J}} + +@article{Cra97, + Abstract = {TheS1fluorescence excitation spectrum of jet-cooled formyl fluoride, HFCO and DFCO, was recorded from 37500 to 40250 cm−1at 0.20 cm−1resolution. Vibrational bands were assigned primarily to progressions in the Franck--Condon active modes ν2, ν5, and ν6. Tunneling splittings were observed in the ν6progression and fit to a model double-well potential Hamiltonian. Vibrational energies were fit to a Dunham expansion modified to account for the inversion doubling in the ν6progression. Best fit spectroscopic constants are reported including harmonic frequencies and anharmonic constants.S0→ S1Franck--Condon factors were calculated with the Duschinsky rotation included and support the vibrational assignment. TheS1geometry and vibrational potential inferred from the present analysis are compared toab initioresults.}, + Author = {Jason C. Crane and Hakhyun Nam and Harry P. Beal and Horst Clauberg and Young S. Choi and C.Bradley Moore and John F. Stanton}, + Date-Added = {2017-01-03 16:37:35 +0000}, + Date-Modified = {2017-05-27 16:20:44 +0000}, + Doi = {http://dx.doi.org/10.1006/jmsp.1996.7160}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {56--66}, + Title = {Vibrational Assignment of the $S_1$ Fluorescence Excitation Spectrum of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Volume = {181}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1006/jmsp.1996.7160}} + +@article{God99, + Abstract = {The inversion potentials of R2CO (R=H, F, Cl) molecules in the lowest excited electronic states were determined from experimental data using various model potential functions and approximations for the kinetic energy operator of inversion motion. The estimates of the heights of the barriers to inversion and the equilibrium values of the inversion coordinate for the H2CO molecule in the S1 and T1 states are fairly stable. The results for the F2CO and Cl2CO molecules are strongly dependent on the approximation used; for these molecules, the most reliable parameters of the potential functions were chosen. The problem of qualitative characteristics of the shape of inversion potentials is discussed using the results ofab initio quantum-chemical calculations of the molecules under study.}, + Author = {Godunov, I. A. and Abramenkov, A. V. and Bataev, V. A. and Pupyshev, V. I.}, + Date-Added = {2017-01-03 14:26:38 +0000}, + Date-Modified = {2017-08-16 14:31:38 +0000}, + Doi = {10.1007/BF02496238}, + Issn = {1573-9171}, + Journal = {Russ. Chem. Bull.}, + Number = {4}, + Pages = {640--646}, + Title = {Potential Functions of Inversion of R$_2$CO (R=H, F, Cl) Molecules in the Lowest Excited Electronic States}, + Url = {http://dx.doi.org/10.1007/BF02496238}, + Volume = {48}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF02496238}} + +@article{Bok09, + Author = {Bokarev, Sergey I. and Dolgov, Evgeny K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2017-01-03 11:52:17 +0000}, + Date-Modified = {2017-08-16 14:31:17 +0000}, + Doi = {10.1002/qua.21838}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, formaldehyde, correlation methods, barrier to inversion}, + Number = {3}, + Pages = {569--585}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Molecular Parameters of Tetraatomic Carbonyls X$_2$CO and XYCO (X, Y = H, F, Cl) in the Ground and Lowest Excited Electronic States, Part 1: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.21838}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.21838}} + +@article{Jen82b, + Abstract = {The semirigid invertor Hamiltonian and computer program that we developed [see Jensen and Bunker, J. Mol. Spectrosc. in press] is used to calculate the rotation and out-of-plane bending energy levels of thioformaldehyde (H2CS) in the {\~A}1A2 and {\~a}3A2 electronic states. By fitting to the experimental data it is found that the equilibrium structure of the {\~A}1A2 state is planar and that the {\~a}3A2 state has a barrier to planarity of only 7 cm−1. This is markedly different from the situation in formaldehyde, which has a much higher barrier in both of the corresponding electronic states. However, in both molecules the triplet state has the higher barrier.}, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2017-01-03 11:48:33 +0000}, + Date-Modified = {2017-04-26 13:35:03 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {92--100}, + Title = {The Geometry and the Out-Of-Plane Bending Potential Function of Thioformaldehyde in the {\~A}$^1A_2$ and {\~a}$^3A_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Volume = {95}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}} + +@article{Mun15, + Author = {Muniz-Miranda, Francesco and Pedone, Alfonso and Battistelli, Giulia and Montalti, Marco and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2017-01-03 10:07:04 +0000}, + Date-Modified = {2017-08-16 14:31:39 +0000}, + Doi = {10.1021/acs.jctc.5b00750}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5371--5384}, + Title = {Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00750}} + +@article{Sza96b, + Author = {P{\'e}ter G. Szalay and Attila G. Cs{\'a}sz{\'a}r and L{\'a}szl{\'o} Nemes}, + Date-Added = {2017-01-02 19:20:45 +0000}, + Date-Modified = {2017-04-26 13:28:15 +0000}, + Doi = {10.1063/1.471948}, + Eprint = {http://dx.doi.org/10.1063/1.471948}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1034--1045}, + Title = {Electronic States of Ketene}, + Url = {http://dx.doi.org/10.1063/1.471948}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471948}} + +@article{Xia13, + Author = {Xiao, Hongyan and Maeda, Satoshi and Morokuma, Keiji}, + Date-Added = {2017-01-02 17:44:37 +0000}, + Date-Modified = {2017-03-21 14:00:41 +0000}, + Doi = {10.1021/jp312719a}, + Eprint = {http://dx.doi.org/10.1021/jp312719a}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {7001--7008}, + Title = {CASPT2 Study of Photodissociation Pathways of Ketene}, + Url = {http://dx.doi.org/10.1021/jp312719a}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp312719a}} + +@article{Pie01b, + Abstract = {Experiments of molecular beam high resolution electronic spectroscopy were performed on several vibronic bands of the S1â†S0 electronic transition of aniline. Here we report on the properties of the excited states with a vibrational energy up to 1300 cm−1 above the fundamental vibrational level of S1. The spectroscopic parameters of these levels, such as band centers and rotational constants, have been determined with high accuracy from the fit of more than 300 ro-vibronic transitions for each band. Each single ro-vibronic transition was found to be homogeneously broadened by about 18 \{MHz\} and no evidence of spectral perturbation was detected. }, + Author = {Giangaetano Pietraperzia and Maurizio Becucci and Ivan Del Pace and Isabel L{\'o}pez-Toc{\'o}n and Emilio Castellucci}, + Date-Added = {2016-12-29 16:51:52 +0000}, + Date-Modified = {2016-12-29 16:52:10 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3--4}, + Pages = {195--200}, + Title = {Rotationally resolved electronic spectroscopy of aniline excited vibronic levels}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Volume = {335}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}} + +@article{Gor84, + Abstract = {The near u.v. vapour absorption spectra of 2-, 3- and 4-fluoroaniline, 2- and 3-aminopyridine, and their -ND2 derivatives have been measured. Although all these molecules, like aniline, have pyramidal amino groups in their ground states, there is no evidence for non-planarity in the S1 excited states. The observed amino inversion levels of aniline, the fluoroanilines, and probably 2-aminopyridine for which the data are less complete, can be fitted to a zero-barrier potential V = hcν0[12q2 + αq4]. There is evidence that one of the out-of-plane ring bending modes in 2-fluoroaniline decreases in frequency from ca. 440 to less than 50 cm−1 and becomes anharmonic in the excited state.}, + Author = {Robert D. Gordon and David Clark and John Crawley and Ronald Mitchell}, + Date-Added = {2016-12-29 16:35:27 +0000}, + Date-Modified = {2016-12-29 16:35:44 +0000}, + Doi = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}, + Issn = {0584-8539}, + Journal = {SpectroChim. Acta A}, + Number = {7}, + Pages = {657--668}, + Title = {Excited state amino inversion potentials in aniline derivatives: Fluoroanilines and aminopyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Volume = {40}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}} + +@article{Hol83, + Abstract = {Values for the NH2-inversion levels in the {\~A}1B2 State of aniline-NH2 and -ND2 have been improved using new information regarding}, + Author = {J.Michael Hollas and Mark R. Howson and Trevor Ridley and Lauri Halonen}, + Date-Added = {2016-12-29 16:34:22 +0000}, + Date-Modified = {2016-12-29 16:34:33 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {611--614}, + Title = {The NH2-inversion potential function in the {\~A}1b2 electronic state of aniline: Evidence for planarity}, + Url = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Volume = {98}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}} + +@article{Lop00, + Abstract = {An effective one-dimensional Hamiltonian has been determined for the \{NH2\} inversion motion in aniline. The anharmonic potential is represented by a quartic polynomial, fitted to the experimental vibrational transitions in the electronic states \{S0\} and S1. In the \{S0\} state the barrier height is about 580 cm−1 and the equilibrium angle between the \{NH2\} and the ring planes is 44$\,^{\circ}$, while in the \{S1\} state the potential well is extremely flat without a well-defined equilibrium angle. These results are compared with those obtained by ab initio methods. The long-standing discrepancy between the rotational and vibrational results is partially clarified. }, + Author = {Isabel L{\'o}pez-Toc{\'o}n and Raffaele Guido Della Valle and Maurizio Becucci and Emilio Castellucci and Juan Carlos Otero}, + Date-Added = {2016-12-29 16:29:24 +0000}, + Date-Modified = {2016-12-29 16:29:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--2}, + Pages = {45--53}, + Title = {\{NH2\} inversion potential in the \{S0\} and \{S1\} electronic states of aniline: fit to the (ro-)vibrational data and comparison with ab initio and density functional results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Volume = {327}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}} + +@article{:oj, + Date-Added = {2016-12-29 16:28:51 +0000}, + Date-Modified = {2016-12-29 16:28:51 +0000}, + Bdsk-File-1 = {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}} + +@article{Bra66, + Abstract = {Vibrational structure associated with the 2940-{\AA} band system of aniline vapor has been analyzed in some detail, and results are included for the −d2, −d5, and −d7 isotopes. It is shown that the ω(NH2) vibration is strongly anharmonic in the ground state, having the small-large alternation of quanta characteristic of a vibration occurring in a double-minimum potential. The data are consistent with an angle of about 46$\,^{\circ}$ between the ring-to-N bond and the NH2 plane in the electronic ground state. The same vibration is not harmonic in the upper electronic state, though its anharmonic character is less strongly marked there than in the ground state. The data for the upper state are compatible with a double-minimum potential having a very small maximum for the all-coplanar configuration, but the evidence is not conclusive. All that can be said definitely is that ∂3V(q)∂q3 ≠ 0 for a considerable range of q to either side of q = 0. The term quasiplanar is proposed to cover this situation, a few other examples of which can be found in the literature. A complete classification of the vibronic sublevels of aniline is accomplished using a group G8 of order eight; but the torsional splittings are not resolved in the electronic spectrum so that the practically useful group is G4, a sub-group of G8 . G4 is isomorphous with the point group C2v. The vibronic selection rules are discussed.}, + Author = {John C.D. Brand and Denis R. Williams and Thomas J. Cook}, + Date-Added = {2016-12-29 16:24:56 +0000}, + Date-Modified = {2016-12-29 16:25:08 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {4}, + Pages = {359--380}, + Title = {Vibrational analysis of the first ultraviolet band system of aniline}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Volume = {20}, + Year = {1966}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}} + +@article{Mik80, + Abstract = {The fluorescence excitation spectrum of the first singlet transition of aniline in a supersonic free jet has been measured. Vibronic transitions involving the inversion vibration of the NH2 group in the excited state have been observed. The double minimum potential function in the excited state has been determined from the observed vibrational levels.}, + Author = {Naohiko Mikami and Atsunari Hiraya and Ichiro Fujiwara and Mitsuo Ito}, + Date-Added = {2016-12-29 16:23:39 +0000}, + Date-Modified = {2016-12-29 16:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {531--535}, + Title = {The fluorescence excitation spectrum of aniline in a supersonic free jet: Double minimum potential for the inversion vibration in the excited state}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Volume = {74}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}} + +@article{Dix85, + Author = {Dixon, R. N. and Johnson, P.}, + Date-Added = {2016-12-29 11:25:07 +0000}, + Date-Modified = {2017-06-02 12:39:15 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {174--184}, + Title = {A Rotational Analysis of the $\tilde{A}^1A"-\tilde{X}^1A'$ Electronic Origin Band of NCNO near 882 nm}, + Volume = {114}, + Year = {1985}} + +@article{Dye87b, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pjab}, + Date-Added = {2016-12-28 13:03:07 +0000}, + Date-Modified = {2017-05-03 04:58:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {398--398}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Volume = {137}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}} + +@article{Dye87, + Abstract = {The electronic origin of the {\~A} A″ ↠X̃ A′ transition of trifluoronitrosomethane (CF3NO) has been reassigned to the very weak feature near 717.9 nm in the fluorescence excitation spectrum of the jet-cooled molecule. The prominent torsional progression has been reinpreted and the height of the threefold torsional barier in the {\~A}( n,Ï€* ) state has been revised to 601.5 $\pm$ 10 cm−1.}, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pfab}, + Date-Added = {2016-12-28 12:00:14 +0000}, + Date-Modified = {2017-05-03 04:58:24 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {534--538}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Volume = {135}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}} + +@article{Gor76, + Author = {Gordon, R. D. and Dass, S. C. and Robins, J. R. and Shurvell, H. F. and Whitlock, R. F.}, + Date-Added = {2016-12-28 11:53:59 +0000}, + Date-Modified = {2017-05-10 17:43:25 +0000}, + Journal = {Can. J. Chem.}, + Number = {16}, + Pages = {2658--2668}, + Title = {Conformational Changes Accompanying Electronic Excitation of Trifluoronitrosomethane}, + Volume = {54}, + Year = {1976}} + +@article{Dol04c, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-12-28 11:41:08 +0000}, + Date-Modified = {2017-07-02 15:47:16 +0000}, + Doi = {10.1002/qua.20186}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, + Number = {4}, + Pages = {509--518}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.20186}, + Volume = {100}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}} + +@article{Tur78, + Abstract = {The microwave spectra of ten isotopic species of nitrosomethane have been measured enabling structures for CHNO and CDNO to be determined independently. The mean of these structures is found to be : N[double bond{,} length as m-dash]O = 1.211{,} C-N = 1.480{,} C-H(in plane)= 1.094{,} C-H(out-of-plane)= 1.094 A{,} [angle]CNO = 113.2{,} [angle]HCN = 111.0{,} [angle]HCN = 107.2 and [angle]HCH= 109.2[degree]. The methyl group is tilted by 2.5[degree] away from the oxygen atom. The orientation of the dipole moment in nitrosomethane has been determined from isotopic measurements. For CHNO{,} higher order Stark perturbation terms{,} arising through an accidental near degeneracy{,} had to be included to obtain an accurate dipole moment. The components of the dipole moment are; = 2.262{,} = 0.516 and = 2.320 +/- 0.004 D. The orientation of the dipole moment in the related molecule acetaldehyde has been determined from isotopic work and previous Stark effect measurements have been refined to give = 2.537{,} = 1.062 and = 2.750 +/- 0.006 D.{,} splittings in the microwave spectra of CHNO and CDNO have been analysed by both the principal axis method (PAM) and the internal axis method (IAM) for a rigid top-rigid frame model. An attempt to fit the spectrum of CDNO was made using Woods{'} IAM treatment in conjunction with Watson{'}s centrifugal distortion theory. More precise distortion constants were then obtained from the spectra of sym-CHDNO and sym-CHDNO and used to determine a preliminary harmonic force field for nitrosomethane. A few perturbations in the spectra of the symmetric species have been observed due to sym-asym interactions. The structure{,} bonding and vibrational properties of nitrosomethane are discussed.}, + Author = {Turner, Paul H. and Cox, A. Peter}, + Date-Added = {2016-12-27 08:51:28 +0000}, + Date-Modified = {2017-06-03 05:20:26 +0000}, + Doi = {10.1039/F29787400533}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {533--559}, + Publisher = {The Royal Society of Chemistry}, + Title = {Microwave Spectrum{,} Structure{,} Dipole Moment and Centrifugal Distortion of Nitrosomethane. Dipole Moment of Acetaldehyde}, + Url = {http://dx.doi.org/10.1039/F29787400533}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787400533}} + +@article{Jen82, + Abstract = {The formaldehyde molecule (H2CO) is nonplanar in the excited {\~A}1A2 and {\~a}3A2 electronic states. We have developed the ``semirigid invertor'' Hamiltonian to calculate the rotation-inversion energy levels of such a molecule, and used least-squares fitting to determine the inversion potential function and geometrical parameters from the data for \{H2CO\} and \{D2CO\} in both these states. In the model the bond lengths and \{HCH\} angle are allowed to vary as the molecule inverts and this semirigid flexibility improves the fit. We confirm previous experimental findings that the barrier to inversion in the triplet state is more than twice that of the singlet state; these results do not accord with ab initio calculations. }, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2016-12-27 06:46:20 +0000}, + Date-Modified = {2017-04-26 13:25:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--125}, + Title = {The Geometry and the Inversion Potential Function of Formaldehyde in the {\~A}$^1$ A$_2$ and {\~a}$^3$ A$_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Volume = {94}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}} + +@article{Gad12, + Author = {Gadaczek, Immanuel and Krause, Katharina and Hintze, Kim Julia and Bredow, Thomas}, + Date-Added = {2016-12-25 09:39:50 +0000}, + Date-Modified = {2016-12-26 10:00:25 +0000}, + Doi = {10.1021/ct200867n}, + Eprint = {http://dx.doi.org/10.1021/ct200867n}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {986--996}, + Title = {Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples}, + Url = {http://dx.doi.org/10.1021/ct200867n}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct200867n}} + +@article{Cle16, + Author = {Deidre M. Cleland and Manolo C. Per}, + Date-Added = {2016-12-25 09:38:33 +0000}, + Date-Modified = {2017-04-26 13:08:53 +0000}, + Doi = {10.1063/1.4944826}, + Eprint = {http://aip.scitation.org/doi/pdf/10.1063/1.4944826}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124108}, + Title = {Performance of Quantum Monte Carlo for Calculating Molecular Bond Lengths}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4944826}} + +@article{Zha15b, + Abstract = {The energy gradient for electronic excited states is of immense interest not only for spectroscopy but also for the theoretical study of photochemical reactions. We present the analytic excited state energy gradient of the particle-particle random phase approximation (pp-RPA). The analytic gradient formula is developed from an approach similar to that of time-dependent density-functional theory (TDDFT). The formula is verified for both the Hartree-Fock and (Generalized) Kohn-Sham reference states via comparison with finite difference results. The excited state potential energy surfaces and optimized geometries of some small molecules are investigated{,} yielding results of similar or better quality compared to adiabatic TDDFT. The singlet-to-triplet instability in TDDFT resulting in underestimated energies of the lowest triplet states is eliminated by pp-RPA. Charge transfer excitations and double excitations{,} which are challenging for most adiabatic TDDFT methods{,} can be reasonably well captured by pp-RPA. Within this framework{,} ground state potential energy surfaces of stretched single bonds can also be described well.}, + Author = {Zhang, Du and Peng, Degao and Zhang, Peng and Yang, Weitao}, + Date-Added = {2016-12-25 09:21:01 +0000}, + Date-Modified = {2017-04-26 13:07:28 +0000}, + Doi = {10.1039/C4CP04109G}, + Issue = {2}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1025-1038}, + Publisher = {The Royal Society of Chemistry}, + Title = {Analytic Gradients{,} Geometry Optimization and Excited State Potential Energy Surfaces From the Particle-Particle Random Phase Approximation}, + Url = {http://dx.doi.org/10.1039/C4CP04109G}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04109G}} + +@incollection{Hat05c, + Author = {Christof H\"attig}, + Booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)}, + Date-Added = {2016-12-22 15:56:38 +0000}, + Date-Modified = {2018-03-20 12:23:59 +0000}, + Doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}, + Editor = {H.J. \AA\ Jensen}, + Issn = {0065-3276}, + Pages = {37--60}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry}, + Title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: \{CC2\} and ADC(2)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Volume = {50}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}} + +@article{:hs, + Date-Added = {2016-12-22 15:56:13 +0000}, + Date-Modified = {2016-12-22 15:56:13 +0000}, + Bdsk-File-1 = {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}} + +@article{Tun16, + Author = {Tuna, Deniz and Lu, You and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2016-12-22 15:53:22 +0000}, + Date-Modified = {2016-12-26 10:00:39 +0000}, + Doi = {10.1021/acs.jctc.6b00403}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4400--4422}, + Title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Volume = {12}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00403}} + +@article{Dun91, + Author = {Dunlop, James R. and Karolczak, Jerzy and Clouthier, Dennis J. and Ross, Stephen C.}, + Date-Added = {2016-12-22 14:44:00 +0000}, + Date-Modified = {2017-04-26 13:32:20 +0000}, + Doi = {10.1021/j100161a020}, + Eprint = {http://dx.doi.org/10.1021/j100161a020}, + Journal = {J. Phys. Chem.}, + Number = {8}, + Pages = {3045--3062}, + Title = {Pyrolysis Jet Spectroscopy: The $S_1-S_0$ Band System of Thioformaldehyde and the Excited-State Bending Potential}, + Url = {http://dx.doi.org/10.1021/j100161a020}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100161a020}} + +@misc{Fri09a, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and O. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox}, + Date-Added = {2016-12-07 13:14:51 +0000}, + Date-Modified = {2016-12-07 13:14:51 +0000}, + Note = {\uppercase{G}aussian Inc. Wallingford CT}, + Title = {Gaussian~09 \uppercase{R}evision {D}.01}, + Year = 2009} + +@article{Lau16, + Abstract = {This works constitutes an ab initio investigation of a recently disclosed class of fluorophores, BASHY (Santos et al. in Chem Eur J 22:1631--1637, 2016). We use state-of-the-art approaches including an electronic structure method partially accounting for the contributions of double excitations and a solvent model dependent of the change of dipole moment between the states, to provide accurate estimates of all key optical signatures, including 0--0 energies and, for a prototype structure, the topology of the absorption and emission bands. Besides comparing the pros and cons of several theoretical models and showing that theory adequately reproduces the experimental trends, our calculations demonstrate that despite significant displacement of the electron density from the ground- to the excited-state, typical of charge-transfer states, a cyanine-like character partly pertains in the transition of BASHY. We also rationalize why the most planar structure has one of the smallest quantum yields of emission.}, + Author = {Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:07:52 +0000}, + Date-Modified = {2016-12-06 14:07:59 +0000}, + Doi = {10.1007/s00214-016-1930-9}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {7}, + Pages = {173}, + Title = {Theoretical spectroscopy of BASHY dyes}, + Url = {http://dx.doi.org/10.1007/s00214-016-1930-9}, + Volume = {135}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-016-1930-9}} + +@article{Fih16, + Abstract = {We investigate with a hybrid SOS-CIS(D)/TD-DFT approach accounting for solvation effects{,} the structural{,} electronic and optical properties of recently-proposed PODIPY dyes. Being more soluble in water than the well-known BODIPYs{,} these new chromogens are particularly appealing{,} but their characterization remains very limited. It turns out that the selected theoretical protocol could reproduce the experimentally reported differences between PODIPY and BODIPY dyes. Based on this{,} we have investigated a large number of new PODIPY dyes and determined their theoretical 0-0 energies.}, + Author = {Fihey, Arnaud and Favennec, Anthony and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:05:32 +0000}, + Date-Modified = {2016-12-06 14:05:41 +0000}, + Doi = {10.1039/C5CP05653E}, + Issue = {14}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9358--9366}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools}, + Url = {http://dx.doi.org/10.1039/C5CP05653E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP05653E}} + +@article{Kom16, + Author = {Komoto, Keenan T. and Kowalczyk, Tim}, + Date-Added = {2016-12-02 14:08:32 +0000}, + Date-Modified = {2016-12-02 14:08:32 +0000}, + Doi = {10.1021/acs.jpca.6b08181}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27677341}, + Number = {41}, + Pages = {8160--8168}, + Title = {How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08181}} + +@article{:xe, + Date-Added = {2016-12-02 14:08:21 +0000}, + Date-Modified = {2016-12-02 14:08:21 +0000}, + Bdsk-File-1 = {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}} + +@article{Prl16, + Abstract = {meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules{,} which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state computations we unravel the key reasons behind these divergences.}, + Author = {Prlj, Antonio and Fabrizio, Alberto and Corminboeuf, Clemence}, + Date-Added = {2016-12-02 14:05:47 +0000}, + Date-Modified = {2017-02-13 09:21:46 +0000}, + Doi = {10.1039/C6CP06799A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {32668--32672}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rationalizing fluorescence quenching in meso-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C6CP06799A}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP06799A}} + +@misc{zzz-boi-3, + Date-Added = {2016-12-02 10:12:49 +0000}, + Date-Modified = {2017-03-20 12:24:31 +0000}, + Note = {For the emission energy of {\bfseries Ia}, the CC2 transition energy goes from 2.383 eV to 2.366 eV when going from CC2/\emph{aug}-cc-pVDZ to CC2/\emph{aug}-cc-pVTZ whereas for the absorption of {\bfseries II}, one goes from 2.617 eV to 2.597 eV for the same extension of the basis set.}} + +@article{Kes15, + Abstract = {A series of bis-BODIPYs 1-6 bridged via thiophene{,} furan{,} N-alkylcarbazole{,} triphenyl-amine{,} para- and meta-phenylene groups have been synthesized and characterized by various spectroscopic techniques. The change in the spectroscopic properties of bis-BODIPYs upon varying the size of spacers was studied. X-ray crystal structures of three bis-BODIPYs containing triphenylamine{,} para- and meta-phenylene bridges were solved. Intermolecular C(H)[three dots{,} centered][small pi] and [small pi][three dots{,} centered][small pi] stacking interactions were observed in solid state structures of three bis-BODIPYs. The dihedral angles between the spacer unit and two boron-dipyrrin units were lower in all three compounds as compared to their corresponding monomers. This suggests increased interactions between the two boron-dipyrrin units in molecules which are in turn reflected in the anodic shifts in their reduction potentials. DFT studies indicated effective electronic interactions between spacers and two boron dipyrrin units in all the bis-BODIPYs. The calculated HOMO-LUMO gap was found to be lower for bis-BODIPY having bulky carbazole spacers and higher for bis-BODIPY having smaller furan spacers. Changing the spacer size clearly affected the spectroscopic properties of the bis-BODIPYs and red shifted absorption and emission maxima were observed for bis-BODIPYs with furan and thiophene spacers as compared to bis-BODIPYs with phenylene or bulky aromatic spacers.}, + Author = {Kesavan, Praseetha E. and Das, Sudipta and Lone, Mohsin Y. and Jha, Prakash C. and Mori, Shigeki and Gupta, Iti}, + Date-Added = {2016-12-02 09:52:56 +0000}, + Date-Modified = {2016-12-02 09:53:03 +0000}, + Doi = {10.1039/C5DT01925G}, + Issue = {39}, + Journal = {Dalton Trans.}, + Pages = {17209--17221}, + Publisher = {The Royal Society of Chemistry}, + Title = {Bridged bis-BODIPYs: their synthesis{,} structures and properties}, + Url = {http://dx.doi.org/10.1039/C5DT01925G}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5DT01925G}} + +@article{Yu15, + Abstract = {We have synthesized a new family of directly-fused bisBODIPY BBP 1 through a key FeCl3-mediated intramolecular oxidative cyclodehydrogenation reaction and its derivatives 2 and 3 from the Knoevenagel reaction. These dyes display effective expansion of [small pi]-conjugation over the two BODIPYs due to their locked coplanar conformation{,} showing intriguing electrochemical and spectroscopic properties{,} such as intensive absorption/emission bands ranging from 676 to 877 nm and high photostability.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Li, Tingting and Wu, Qinghua and Miao, Wei and Wang, Jun and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2016-12-02 09:51:18 +0000}, + Date-Modified = {2016-12-02 09:51:27 +0000}, + Doi = {10.1039/C5CC07304A}, + Issue = {94}, + Journal = {Chem. Commun.}, + Pages = {16852--16855}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fusion and planarization of bisBODIPY: a new family of photostable near infrared dyes}, + Url = {http://dx.doi.org/10.1039/C5CC07304A}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC07304A}} + +@article{Zin16, + Author = {Zinna, Francesco and Bruhn, Torsten and Guido, Ciro A. and Ahrens, Johannes and Br{\"o}ring, Martin and Di Bari, Lorenzo and Pescitelli, Gennaro}, + Date-Added = {2016-12-02 09:49:54 +0000}, + Date-Modified = {2016-12-02 10:21:20 +0000}, + Doi = {10.1002/chem.201602684}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {atropisomeric biaryls, boron dipyrrin, chiroptical spectroscopy, luminescence, density functional calculations}, + Number = {45}, + Pages = {16089--16098}, + Title = {Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study}, + Url = {http://dx.doi.org/10.1002/chem.201602684}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201602684}} + +@article{Sta16, + Author = {Stachelek, Patrycja and Harriman, Anthony}, + Date-Added = {2016-12-02 09:49:33 +0000}, + Date-Modified = {2016-12-02 09:49:33 +0000}, + Doi = {10.1021/acs.jpca.6b08284}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27661763}, + Number = {41}, + Pages = {8104-8113}, + Title = {Electronic Communication in Closely Connected BODIPY-Based Bichromophores}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08284}} + +@article{:fk, + Date-Added = {2016-12-02 09:49:17 +0000}, + Date-Modified = {2016-12-02 09:49:17 +0000}, + Bdsk-File-1 = {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}} + +@article{Pat16, + Author = {Patalag, Lukas J. and Jones, Peter G. and Werz, Daniel B.}, + Date-Added = {2016-12-01 19:35:26 +0000}, + Date-Modified = {2016-12-01 19:35:32 +0000}, + Doi = {10.1002/anie.201606883}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY, dyes, fluorophores, luminescence, near-infrared}, + Number = {42}, + Pages = {13340--13344}, + Title = {BOIMPYs: Rapid Access to a Family of Red-Emissive Fluorophores and NIR Dyes}, + Url = {http://dx.doi.org/10.1002/anie.201606883}, + Volume = {55}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201606883}} + +@misc{zzz-wb97-2, + Date-Added = {2016-12-01 19:32:38 +0000}, + Date-Modified = {2016-12-01 19:32:38 +0000}, + Note = {Here, the selected solvents are: aectonitrile(ACN), benzene (Benz), chloroform (CHL), cyclohexane (CH), diethyleteher (DEE), dimethylsulfoxide (DMSO), ethanol (EtOH), heptane (Hept), hexane (Hex), methanol (MeOH), tetracholoroethane (TCE) and toluene (Tol)}} + +@article{Lee16, + Author = {Lee, Boran and Park, Byung Gyu and Cho, Wansang and Lee, Ho Yong and Olasz, Andr{\'a}s and Chen, Chun-Hsing and Park, Seung Bum and Lee, Dongwhan}, + Date-Added = {2016-12-01 19:32:11 +0000}, + Date-Modified = {2016-12-01 19:32:18 +0000}, + Doi = {10.1002/chem.201603837}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chelates, conjugation, fluorescent probes, imaging agents}, + Number = {48}, + Pages = {17321--17328}, + Title = {BOIMPY: Fluorescent Boron Complexes with Tunable and Environment-Responsive Light-Emitting Properties}, + Url = {http://dx.doi.org/10.1002/chem.201603837}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201603837}} + +@article{Zal16, + Author = {Zale{\'s}ny, Robert and Murugan, N. Arul and Tian, Guangjun and Medved', Miroslav and {\AA}gren, Hans}, + Date-Added = {2016-12-01 19:30:04 +0000}, + Date-Modified = {2016-12-01 19:30:04 +0000}, + Doi = {10.1021/acs.jpcb.5b09726}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 26840541}, + Number = {9}, + Pages = {2323-2332}, + Title = {First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex}, + Url = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}} + +@article{Hua15, + Author = {Huaulm\'e, Quentin and Mirloup, Antoine and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2016-12-01 19:27:29 +0000}, + Date-Modified = {2016-12-01 19:27:29 +0000}, + Doi = {10.1021/acs.orglett.5b00858}, + Eprint = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Journal = {Org. Lett.}, + Note = {PMID: 25898156}, + Number = {9}, + Pages = {2246-2249}, + Title = {Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts}, + Url = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.orglett.5b00858}} + +@article{:ty, + Date-Added = {2016-12-01 19:27:01 +0000}, + Date-Modified = {2016-12-01 19:27:01 +0000}, + Bdsk-File-1 = {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}} + +@article{Rho15, + Author = {Rhoda, Hannah M. and Chanawanno, Kullapa and King, Alexander J. and Zatsikha, Yuriy V. and Ziegler, Christopher J. and Nemykin, Victor N.}, + Date-Added = {2016-12-01 19:25:29 +0000}, + Date-Modified = {2016-12-01 19:25:39 +0000}, + Doi = {10.1002/chem.201504004}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BOPHY, density functional calculations, ferrocene, metal--metal coupling, mixed-valency}, + Number = {50}, + Pages = {18043--18046}, + Publisher = {WILEY-VCH Verlag}, + Title = {Unusually Strong Long-Distance Metal--Metal Coupling in Bis(ferrocene)-Containing BOPHY: An Introduction to Organometallic BOPHYs}, + Url = {http://dx.doi.org/10.1002/chem.201504004}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201504004}} + +@article{Wan15, + Abstract = {The first ultrafast study of the dimeric fluorescent BF2 dye BOPHY is presented. When compared to a structurally related BODIPY dye{,} similar photophysical dynamics are observed{,} including an intermediate kinetic component present in both dye types.}, + Author = {Wang, L. and Tamgho, I.-S. and Crandall, L. A. and Rack, J. J. and Ziegler, C. J.}, + Date-Added = {2016-12-01 19:24:39 +0000}, + Date-Modified = {2016-12-01 19:24:45 +0000}, + Doi = {10.1039/C4CP04737K}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2349--2351}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ultrafast dynamics of a new class of highly fluorescent boron difluoride dyes}, + Url = {http://dx.doi.org/10.1039/C4CP04737K}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04737K}} + +@article{Mir15, + Abstract = {The synthesis and characterization of bis(difluoroboryl)-1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazone functionalized with two lateral vinyl-thienyl modules and exhibiting strong absorption in the 400-800 nm window in thin films are reported. Bulk heterojunction solar cells assembled with these dyes and a fullerene derivative (PC71BM){,} using very small quantities of the additive diiodooctane{,} give a power conversion efficiency as high as 4.3% with short-circuit current values of 10.9 mA cm-2{,} an open-circuit voltage of 0.7 V and external quantum efficiencies higher than 70% over a broad range of wavelengths (580 to 720 nm).}, + Author = {Mirloup, A. and Huaulme, Q. and Leclerc, N. and Leveque, P. and Heiser, T. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2016-12-01 19:24:18 +0000}, + Date-Modified = {2016-12-01 19:24:25 +0000}, + Doi = {10.1039/C5CC05095B}, + Issue = {79}, + Journal = {Chem. Commun.}, + Pages = {14742--14745}, + Publisher = {The Royal Society of Chemistry}, + Title = {Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells}, + Url = {http://dx.doi.org/10.1039/C5CC05095B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC05095B}} + +@article{Jia15b, + Abstract = {Mono-substitutional bis(difluoroboron)1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) 3a with a (p-dimethylamino)styryl group in the [small alpha]-position was confirmed to be synthesized by the Knoevenagel-type condensation. Dimethylamino-containing BOPHY dye 3a is almost non-fluorescent by the ICT effect. Upon the protonation of the tertiary amine function of 3a{,} the strong fluorescence ([capital Phi]f = 0.98) was released and the fluorescence intensity was dramatically increased by one thousand fold. BOPHY 3a can be used as a pH probe.}, + Author = {Jiang, Xin-Dong and Su, Yajun and Yue, Shuai and Li, Chen and Yu, Haifeng and Zhang, Han and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2016-12-01 19:22:09 +0000}, + Date-Modified = {2016-12-01 19:22:25 +0000}, + Doi = {10.1039/C4RA15914D}, + Issue = {22}, + Journal = {RSC Adv.}, + Pages = {16735--16739}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of mono-(p-dimethylamino)styryl-containing BOPHY dye for a turn-on pH sensor}, + Url = {http://dx.doi.org/10.1039/C4RA15914D}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA15914D}} + +@article{Lu14, + Abstract = {This review focuses on classifying different types of long wavelength absorbing BODIPY dyes based on the wide range of structural modification methods that have been adopted{,} and on tabulating their spectral and photophysical properties. The structure-property relationships are analyzed in depth with reference to molecular modeling calculations{,} so that the effectiveness of the different structural modification strategies for shifting the main BODIPY spectral bands to longer wavelengths can be readily compared{,} along with their effects on the fluorescence quantum yield ([capital Phi]F) values. This should facilitate the future rational design of red/NIR region BODIPY dyes for a wide range of different applications.}, + Author = {Lu, Hua and Mack, John and Yang, Yongchao and Shen, Zhen}, + Date-Added = {2016-12-01 14:55:59 +0000}, + Date-Modified = {2016-12-01 14:56:30 +0000}, + Doi = {10.1039/C4CS00030G}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4778--4823}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structural modification strategies for the rational design of red/NIR region BODIPYs}, + Url = {http://dx.doi.org/10.1039/C4CS00030G}, + Volume = {43}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00030G}} + +@article{Zia16, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2016-11-24 06:40:29 +0000}, + Date-Modified = {2017-01-18 03:20:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4966920}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174305}, + Title = {GW-BSE Approach on S1 Vertical Transition Energy of Large Charge Transfer Compounds: A Performance Assessment}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4966920}} + +@misc{zzz-bset-1, + Date-Added = {2016-10-24 18:10:51 +0000}, + Date-Modified = {2016-10-24 18:10:51 +0000}, + Note = {In that reference, other molecules for which TBE values were determined for the singlet states but not triplet states, e.g., the DNA bases, were included in the set, so that a perfectly balanced comparison is not possible.}} + +@article{Las15, + Abstract = {Going from photochromic compounds presenting a single switchable function to multi-addressable photochromic multimers remains an extremely difficult task notably because the interactions of several photochromic units through a linker generally result in a substantial loss of photoactivity. Due to their size and the intrinsic complexity of their electronic structure{,} coupled photochromes also constitute a fundamental challenge for theoretical chemistry. We present here an effective curve-crossing model that{,} used in connection with easily accessible ab initio data{,} allows a first understanding of the difficulty to obtain efficient multiphotochromes. Indeed{,} we demonstrate that extra crossing points{,} specific to multiphotochromes{,} have to be passed to ensure reactivity. In addition{,} the proposed approach allows the definition of an intuitive tilt criterion that can be used to screen a large number of substitution patterns and hence help in the design of new compounds{,} an aspect that is also developed here. The compatibility of this tilt criterion with previously proposed static Franck-Condon parameters is discussed as well.}, + Author = {Lasorne, Benjamin and Fihey, Arnaud and Mendive-Tapia, David and Jacquemin, Denis}, + Date-Added = {2016-10-12 19:18:26 +0000}, + Date-Modified = {2016-10-12 19:18:33 +0000}, + Doi = {10.1039/C5SC01960E}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {5695--5702}, + Publisher = {The Royal Society of Chemistry}, + Title = {A curve-crossing model to rationalize and optimize diarylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC01960E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC01960E}} + +@article{Law92, + Author = {Law, Kock Yee and Bailey, F. Court}, + Date-Added = {2016-10-12 05:47:12 +0000}, + Date-Modified = {2016-10-12 05:47:12 +0000}, + Doi = {10.1021/jo00038a010}, + Eprint = {http://dx.doi.org/10.1021/jo00038a010}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {3278-3286}, + Title = {Squaraine chemistry. Synthesis, characterization, and optical properties of a class of novel unsymmetrical squaraines: [4-(dimethylamino)phenyl](4'-methoxyphenyl)squaraine and its derivatives}, + Url = {http://dx.doi.org/10.1021/jo00038a010}, + Volume = {57}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo00038a010}} + +@article{San03b, + Abstract = {The quantum yields for singlet oxygen generation of several squarylium cyanine dyes derived from benzothiazole, benzoselenazole and quinoline, displaying absorption within the so-called ``phototherapeutic window'' (600--1000 nm), were determined, envisioning their potential usefulness for photodynamic therapy (PDT). The determination was performed by a direct method measuring the luminescence decay of the dyes in the near infrared. Considering the absorption and the quantum yields displayed by some of the dyes, these seemed to be potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-12 05:45:20 +0000}, + Date-Modified = {2016-10-12 05:45:31 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {3}, + Pages = {159 - 161}, + Title = {Singlet oxygen generation ability of squarylium cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Volume = {160}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}} + +@article{Kuk99, + Abstract = {A novel symmetrical squaraine derivative with two phenylboronic acid functions has been synthesized. This compound detects carbohydrates in aqueous solutions with a fluorescence intensity increase. The emission maximum is at 645 nm with a γ-band shoulder at 695 nm, making this the first example of a near \{IR\} emitting carbohydrate chemosensor. }, + Author = {Basak Kukrer and Engin U. Akkaya}, + Date-Added = {2016-10-12 05:44:02 +0000}, + Date-Modified = {2016-10-12 05:44:20 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Oxocarbon acids and derivatives}, + Number = {51}, + Pages = {9125--9128}, + Title = {Red to near \{IR\} fluorescent signalling of carbohydrates}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Volume = {40}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}} + +@article{Bon04b, + Abstract = {Various derivatives of 2-phenylpyrrole were condensed with squaric acid to give the corresponding squaraines. The products are drawn with the anti geometry rather than the syn geometry generally shown in the past: the arguments for this formulation are given, including the analogy with 2,5-bis(4-ethyl-3,5-dimethylpyrrol-2-yl)-1,4-benzoquinone, for which an X-ray structure is presented. Solutions of the new bis(5-arylpyrrol-2-yl)squaraines have intense, sharp absorption bands shifted to the red. Condensation of squaric acid with arylpyrroles possessing fused ring systems, and condensation with 2-styrylpyrrole, gave chromophores with high values for λmax and É›max. Certain of these chromophores appear to be suitable for further structural elaboration to give materials having potential in optoelectronic and photodynamic applications. }, + Author = {Raymond Bonnett and Majid Motevalli and Jason Siu}, + Date-Added = {2016-10-12 05:41:58 +0000}, + Date-Modified = {2016-10-12 05:42:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2004.07.023}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Red-absorbing dyes}, + Number = {40}, + Pages = {8913--8918}, + Title = {Squaraines based on 2-arylpyrroles}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Volume = {60}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2004.07.023}} + +@article{Law87, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-10 11:53:06 +0000}, + Date-Modified = {2016-10-11 07:21:28 +0000}, + Doi = {10.1021/j100304a012}, + Eprint = {http://dx.doi.org/10.1021/j100304a012}, + Journal = {J. Phys. Chem.}, + Number = {20}, + Pages = {5184-5193}, + Title = {Squaraine Chemistry: Effects of Structural Changes on the Absorption and Multiple Fluorescence Emission of Bis[4-(Dimethylamino)Phenyl]Squaraine and Its Derivatives}, + Url = {http://dx.doi.org/10.1021/j100304a012}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100304a012}} + +@article{:qv, + Date-Added = {2016-10-10 11:52:55 +0000}, + Date-Modified = {2016-10-10 11:52:55 +0000}, + Bdsk-File-1 = {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}} + +@article{Kam92, + Author = {Kamat, Prashant V. and Das, Suresh and Thomas, K. George and George, Manapurathu V.}, + Date-Added = {2016-10-10 11:38:35 +0000}, + Date-Modified = {2016-10-11 07:21:56 +0000}, + Doi = {10.1021/j100180a038}, + Eprint = {http://dx.doi.org/10.1021/j100180a038}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {195-199}, + Title = {Photochemistry of Squaraine Dyes. 1. Excited Singlet, Triplet, and Redox States of Bis[4-(Dimethylamino)Phenyl]Squaraine and Bis[4-(Dimethylamino)-2-Hydroxyphenyl]Squaraine}, + Url = {http://dx.doi.org/10.1021/j100180a038}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100180a038}} + +@article{Pec13, + Author = {Peceli, Davorin and Hu, Honghua and Fishman, Dmitry A. and Webster, Scott and Przhonska, Olga V. and Kurdyukov, Vladimir V. and Slominsky, Yurii L. and Tolmachev, Alexey I. and Kachkovski, Alexey D. and Gerasov, Andrey O. and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-10 11:37:24 +0000}, + Date-Modified = {2016-10-11 07:21:13 +0000}, + Doi = {10.1021/jp400276g}, + Eprint = {http://dx.doi.org/10.1021/jp400276g}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2333-2346}, + Title = {Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues}, + Url = {http://dx.doi.org/10.1021/jp400276g}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400276g}} + +@article{Pat92, + Abstract = {Singlet and triplet excited states of 4-(4-acetyl-3{,}5-dimethylpyrrolium-2-ylidene)-2-(4-acetyl-3{,}5-dimethylpyrrol-2-yl)-3-oxocyclobut-1-en-1-one (SQ) have been investigated by picosecond and nanosecond laser flash photolysis. Both singlet and triplet excited states of SQ have distinct absorption bands in the visible region. The fluorescence yields and singlet lifetimes were higher in CHCl(= 0.08{,} = 222 ps) than in polar solvents such as CHCN (= 0.04{,} < 100 ps). The triplet excited states of the dye were characterized by both direct excitation ([curly or open phi]= 0.02 in CHCl) and T-T sensitization models. The oxidized (SQ) and reduced (SQ) forms of the dye exhibited absorption maxima at 505 nm (in CHCl) and 435 nm (in acetonitrile). The results of the photoelectrochemical reduction of SQ in colloidal TiO suspension are also presented.}, + Author = {Patrick, Brian and George, M. V. and Kamat, P. V. and Das, S. and Thomas, K. G.}, + Date-Added = {2016-10-10 11:22:37 +0000}, + Date-Modified = {2016-10-11 07:20:32 +0000}, + Doi = {10.1039/FT9928800671}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {671--676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photochemistry of Squaraine Dyes: Excited States and Reduced and Oxidized Forms of 4-(4-Acetyl-3{,}5-Dimethylpyrrolium-2-Ylidene)-2-(4-Acetyl-3{,}5-Dimethylpyrrol-2-Yl)-3-Oxocyclobut-1-En-1-Olate}, + Url = {http://dx.doi.org/10.1039/FT9928800671}, + Volume = {88}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9928800671}} + +@article{Bev05, + Author = {Beverina, Luca and Abbotto, Alessandro and Landenna, Mirko and Cerminara, Michele and Tubino, Riccardo and Meinardi, Francesco and Bradamante, Silvia and Pagani, Giorgio A.}, + Date-Added = {2016-10-10 11:09:27 +0000}, + Date-Modified = {2016-10-11 07:38:36 +0000}, + Doi = {10.1021/ol0516871}, + Eprint = {http://dx.doi.org/10.1021/ol0516871}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {4257-4260}, + Title = {New Ï€-Extended Water-Soluble Squaraines as Singlet Oxygen Generators}, + Url = {http://dx.doi.org/10.1021/ol0516871}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol0516871}} + +@article{:fk, + Date-Added = {2016-10-10 11:08:54 +0000}, + Date-Modified = {2016-10-10 11:08:54 +0000}, + Bdsk-File-1 = {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}} + +@article{Mal16, + Author = {Maltese, Vito and Cospito, Sante and Beneduci, Amerigo and De Simone, Bruna Clara and Russo, Nino and Chidichimo, Giuseppe and Janssen, Ren{\'e} A. J.}, + Date-Added = {2016-10-08 17:29:57 +0000}, + Date-Modified = {2016-10-08 17:30:13 +0000}, + Doi = {10.1002/chem.201601281}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, density functional calculations, electrochemistry, radical ions, squaraines}, + Number = {29}, + Pages = {10179--10186}, + Title = {Electro-optical Properties of Neutral and Radical Ion Thienosquaraines}, + Url = {http://dx.doi.org/10.1002/chem.201601281}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201601281}} + +@article{Pro13b, + Abstract = {The reaction of squaric acid with excess 3-methylimidazo[1,5-a]pyridine afforded almost exclusively the corresponding semisquaraine. The later underwent condensation with several heterocyclic compounds possessing active methyl groups, forming a novel class of unsymmetrical squaraines. The spectral properties of the obtained dyes were investigated and quantum-chemical calculations were performed to examine the dependence of the electronic structure and electron transitions on the molecular constitution of the dyes. The oxygen-generation ability of the new dyes was accessed by the 1,3-diphenylisobenzofuran (DPBF) quenching method, envisioning their potential use as sensitizers for photodynamic therapy (PDT). }, + Author = {Yaroslav Prostota and Oleksiy D. Kachkovsky and Lucinda V. Reis and Paulo F. Santos}, + Date-Added = {2016-10-08 17:29:26 +0000}, + Date-Modified = {2016-10-08 17:51:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {DPBF}, + Number = {2}, + Pages = {554--562}, + Title = {New Unsymmetrical Squaraine Dyes Derived from Imidazo[1,5-a]pyridine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Volume = {96}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}} + +@article{Liu15, + Abstract = {A new strategy of obtaining large Stokes shift squaraine dyes is reported. Archetypal near infrared squaraines typically have very sharp absorption peaks and small Stokes shifts due to their very rigid ground and excited state molecular structures. TDDFT calculations revealed that large Stokes shift in squaraines can be reached by structural relaxation of the excited state. We achieved Stokes shifts of 90 nm by introducing a dibutyl-aniline side group and an electron withdrawing dicyano group to the squarate core. Wavefunction analysis indicates that that steric interactions and mesomeric effects in the ground and excited states of squaraines are crucial in determining the Stokes shift of the dye.}, + Author = {Liu, Xiaoqian and Cho, Bokun and Chan, Li-Yan and Kwan, Wei Lek and Ken Lee, Chi-Lik}, + Date-Added = {2016-10-08 17:28:48 +0000}, + Date-Modified = {2016-10-08 17:50:58 +0000}, + Doi = {10.1039/C5RA18998E}, + Issue = {129}, + Journal = {RSC Adv.}, + Pages = {106868--106876}, + Publisher = {The Royal Society of Chemistry}, + Title = {Development of Asymmetrical near Infrared Squaraines with Large Stokes Shift}, + Url = {http://dx.doi.org/10.1039/C5RA18998E}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA18998E}} + +@article{Cha15, + Abstract = {Keeping in view to suggest one more class of molecules in order to make a choice and assessment of exchange-correlation (XC) functionals{,} symmetrical squarylium dye (SQ) derivatives have been considered and Le Bahers{'}s diagnostic indexes have been applied to study the electronic transition character of these molecular systems through TD-DFT and SAC-CI methods. Unlike calculated absorption using SAC-CI{,} the TD-DFT results do not match with experimental absorption data. However{,} the diagnostic indexes obtained with TD-DFT and SAC-CI are apparently similar for all methods. This indicates that care should be taken while choosing XC functionals and assessing the nature of electronic transitions of a specific class of molecules. The centroids of charges associated with the density increase and depletion regions are localized on the central C4 ring and carbonyl groups and with a small extension up to side aromatic substitution of the SQ dye derivative. Hence{,} the electronic transition occurring in this class of molecules is confined mainly within the central part of molecule. This is in contrast to donor-acceptor-donor type structure in which the charge depletion region is expected at side aromatic substitution of the molecule. The small values of calculated transferred charge (qCT) upon excitation lend support to the theory that the electronic transition in this class of molecules is not CT excitation. This is in agreement with our earlier finding that biradicaloid character and orbital interactions play a key role in their NIR absorption. Hence{,} highly correlated{,} single reference and a multi-determinant SAC-CI method is able to explain the nature of electronic excitations in these molecules rather than TD-DFT with various types of XC functionals.}, + Author = {Krishna Chaitanya, G. and Puyad, Avinash L. and Bhanuprakash, K.}, + Date-Added = {2016-10-08 17:28:21 +0000}, + Date-Modified = {2016-10-08 17:50:32 +0000}, + Doi = {10.1039/C4RA10649K}, + Issue = {24}, + Journal = {RSC Adv.}, + Pages = {18813--18821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge Transfer or Biradicaloid Character: Assessing TD-DFT and SAC-CI for Squarylium Dye Derivatives}, + Url = {http://dx.doi.org/10.1039/C4RA10649K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10649K}} + +@article{Ron11, + Author = {Ronchi, Elisabetta and Ruffo, Riccardo and Rizzato, Silvia and Albinati, Alberto and Beverina, Luca and Pagani, Giorgio A.}, + Date-Added = {2016-10-08 17:27:51 +0000}, + Date-Modified = {2016-10-08 17:50:12 +0000}, + Doi = {10.1021/ol201093t}, + Eprint = {http://dx.doi.org/10.1021/ol201093t}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3166--3169}, + Title = {Regioselective Synthesis of 1,2- vs 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1021/ol201093t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol201093t}} + +@article{Alb14b, + Author = {Alberto, Marta E. and Mazzone, Gloria and Quartarolo, Angelo D. and Fortes Ramos Sousa, Flavio and Sicilia, Emilia and Russo, Nino}, + Date-Added = {2016-10-08 17:27:17 +0000}, + Date-Modified = {2016-10-08 17:49:55 +0000}, + Doi = {10.1002/jcc.23725}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {squaraines, time-dependent density functional theory, photodynamic therapy, long-range corrected hybrid functionals, spin-orbit matrix elements}, + Number = {29}, + Pages = {2107--2113}, + Title = {Electronic Spectra and Intersystem Spin-Orbit Coupling in 1,2- and 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1002/jcc.23725}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23725}} + +@article{Els14, + Author = {El-Shishtawy, R. M. and Elroby, S. A. and Asiri, A. M. and Hilal, R. H.}, + Date-Added = {2016-10-08 17:04:22 +0000}, + Date-Modified = {2016-10-08 17:05:17 +0000}, + Journal = {Int. J. Photoenergy}, + Pages = {136893}, + Title = {Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties}, + Year = {2014}} + +@article{Xu10, + Abstract = {The ground-state geometries, electronic structures, and electronic absorption spectra of symmetrical squaraine dyes SQ1--SQ4 were investigated using density functional theory and time-dependent DFT at the B3LYP level. The calculated geometries indicate that strong conjugation effects occur in the dyes. The highest occupied molecular orbital energy levels were calculated to be −4.95, −5.22, −5.09, and −5.06 eV, and the lowest unoccupied molecular orbital energies were −2.72, −3.05, −2.80, and −2.80 eV for SQ1--SQ4, respectively. Taking the conduction band energy of TiO2 into account, these data reveal the sensitized mechanism: the interfacial electron transfer between the semiconductor TiO2 electrode and the dye sensitizers SQ1--SQ4 are electron-injection processes from excited dyes to the semiconductor conduction band. The intense calculated absorption bands are assigned to $\pi$ {\textrightarrow} $\pi$* transitions, which exhibit appreciable blue-shift compared with the experimental absorption maxima due to the inherent approximations in the TD-DFT.}, + Author = {Xu, Jie and Zhang, Hui and Wang, Lei and Liang, Guijie and Wang, Luoxin and Shen, Xiaolin and Xu, Weilin}, + Date-Added = {2016-10-08 15:17:38 +0000}, + Date-Modified = {2016-10-08 17:51:08 +0000}, + Doi = {10.1007/s00706-010-0298-0}, + Issn = {1434-4475}, + Journal = {Monatsh. Chem.}, + Number = {5}, + Pages = {549--555}, + Title = {DFT and TD-DFT Studies on Symmetrical Squaraine Dyes for Nanocrystalline Solar Cells}, + Url = {http://dx.doi.org/10.1007/s00706-010-0298-0}, + Volume = {141}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00706-010-0298-0}} + +@article{Big86, + Abstract = {The ground- and excited-state electronic structure of the highly polar squaraine dye bis(4-dimethylaminophenyl)squaraine, or 2,4-bis(4-dimethylaminophenyl)cyclobutadienediylium-1,3-diolate, is addressed using the MNDO and CNDO/S(S + DES CI) semi-empirical molecular orbital approximations. MNDO geometry optimizations indicate a distinct polyene-like singleî—¸double bondlength alternation. Such ``quinoid'' character is significantly enhanced when explicit solvent/solute interactions (complexation) were considered. The ``quinoid'' model yields Sn ↠S0 energy and transition intensity profiles in essential accord with the detailed UV/VIS solution-phase absorption spectrum above 2500 {\AA}. Properties of the model squaraine are compared and contrasted to those of the underlying or ``parent'' straight-chain polymethine cyanine (CH3)2 NCH(CH)10 N(CH3)+2. The intense long-wavelength transition of the squaraine is considerably less sensitive to correlation or configuration mixing than the corresponding cyanine transition. S1 ↠S0 intramolecular charge-transfer character is discussed and referenced to solvent sensitive absorption properties of the model D+-A− molecule p-nitroaniline (PNA).}, + Author = {Richard W. Bigelow and Hans-Joachim Freund}, + Date-Added = {2016-10-08 14:59:42 +0000}, + Date-Modified = {2016-10-08 17:49:27 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {159--174}, + Title = {An MNDO and CNDO/S(S + DES CI) Study On the Structural and Electronic Properties of a Model Squaraine Dye and Related Cyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Volume = {107}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}} + +@article{Bal16, + Author = {Ballestas-Barrientos, Alfonso R. and Woodward, Adam W. and Moreshead, William V. and Bondar, Mykhailo V. and Belfield, Kevin D.}, + Date-Added = {2016-10-03 06:58:13 +0000}, + Date-Modified = {2016-10-03 06:58:13 +0000}, + Doi = {10.1021/acs.jpcc.6b00143}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Journal = {J. Phys. Chem. C}, + Number = {14}, + Pages = {7829-7838}, + Title = {Synthesis and Linear and Nonlinear Photophysical Characterization of Two Symmetrical Pyrene-Terminated Squaraine Derivatives}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}} + +@article{Liu16, + Author = {Liu, Taihong and Bondar, Mykhailo V. and Belfield, Kevin D. and Anderson, Dane and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-03 06:57:30 +0000}, + Date-Modified = {2016-10-03 06:57:30 +0000}, + Doi = {10.1021/acs.jpcc.6b02446}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {11099-11110}, + Title = {Linear Photophysics and Femtosecond Nonlinear Spectroscopy of a Star-Shaped Squaraine Derivative with Efficient Two-Photon Absorption}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}} + +@article{Cey16, + Abstract = {The linear and nonlinear optical properties of a series of oligomeric squaraine dyes were investigated by one-photon absorption spectroscopy (1PA) and two-photon absorption (2PA) induced fluorescence spectroscopy. The superchromophores are based on two indolenine squaraine dyes with transoid (SQA) and cisoid configuration (SQB). Using these monomers{,} linear dimers and trimers as well as star-shaped trimers and hexamers with benzene or triphenylamine cores were synthesised and investigated. The red-shifted and intensified 1PA spectra of all superchromophores could well be explained by exciton coupling theory. In the linear chromophore arrangements we also found superradiance of fluorescence but not in the branched systems. Furthermore{,} the 2PA showed enhanced cross sections for the linear oligomers but only additivity for the branched systems. This emphasizes that the enhancement of the 2PA cross section in the linear arrangements is probably caused by orbital interactions of higher excited configurations.}, + Author = {Ceymann, Harald and Rosspeintner, Arnulf and Schreck, Maximilian H. and Mutzel, Carina and Stoy, Andreas and Vauthey, Eric and Lambert, Christoph}, + Date-Added = {2016-10-03 06:56:03 +0000}, + Date-Modified = {2016-10-08 17:48:53 +0000}, + Doi = {10.1039/C6CP02312F}, + Issue = {24}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16404--16413}, + Publisher = {The Royal Society of Chemistry}, + Title = {Cooperative Enhancement Versus Additivity of Two-Photon-Absorption Cross Sections in Linear and Branched Squaraine Superchromophores}, + Url = {http://dx.doi.org/10.1039/C6CP02312F}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP02312F}} + +@article{Maz14, + Author = {Mazzeo, M. and Genco, A. and Gambino, S. and Ballarini, D. and Mangione, F. and Di Stefano, O. and Patan{\`e}, S. and Savasta, S. and Sanvitto, D. and Gigli, G.}, + Date-Added = {2016-10-02 17:37:40 +0000}, + Date-Modified = {2016-10-08 17:44:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4882422}, + Eid = 233303, + Journal = {Appl. Phys. Lett.}, + Number = {23}, + Title = {Ultrastrong Light-Matter Coupling in Electrically Doped Microcavity Organic Light Emitting Diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Volume = {104}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4882422}} + +@article{Dha16, + Author = {Jayaram, Dhanya T. and Ramos-Romero, Sara and Shankar, Balaraman H. and Garrido, Cristina and Rubio, Nuria and Sanchez-Cid, Lourdes and G{\'o}mez, Salvador Borros and Blanco, Jeronimo and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:32:14 +0000}, + Date-Modified = {2016-10-08 17:44:24 +0000}, + Doi = {10.1021/acschembio.5b00537}, + Eprint = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Journal = {ACS Chem. Biol.}, + Number = {1}, + Pages = {104--112}, + Title = {In Vitro and in Vivo Demonstration of Photodynamic Activity and Cytoplasm Imaging through TPE Nanoparticles}, + Url = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Volume = {11}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acschembio.5b00537}} + +@article{Ser16, + Abstract = {Abstract We report the synthesis and characterization of a series of symmetrical indolenine-based squaraine dyes along with the evaluation of their singlet oxygen generation efficiency. The photodynamic activity of these new photosensitizers has been evaluated on a human tumor fibrosarcoma (HT-1080) cell line. The cytotoxicity increased over time and is induced by the photoactivation of bromo (Br--C4) and iodio (I--C4) long carbon chain squaraine dyes and the consequent increase in reactive oxygen species (ROS) production (p < 0.001), which leads to necrosis 6 h after treatment. Induction of cytochrome c release, \{DNA\} damage and up-regulation of GPX1, \{NQO1\} and \{SOD2\} mRNA gene expression after \{PDT\} were investigated. }, + Author = {Loredana Serpe and Silvano Ellena and Nadia Barbero and Federica Foglietta and Federica Prandini and Maria Pia Gallo and Renzo Levi and Claudia Barolo and Roberto Canaparo and Sonja Visentin}, + Date-Added = {2016-10-02 17:30:33 +0000}, + Date-Modified = {2016-10-08 17:43:22 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}, + Issn = {0223-5234}, + Journal = {Eur. J. Med. Chem.}, + Keywords = {Cancer}, + Pages = {187--197}, + Title = {Squaraines Bearing Halogenated Moieties as Anticancer Photosensitizers: Synthesis, Characterization and Biological Evaluation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Volume = {113}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}} + +@article{Abr16, + Abstract = {Photodynamic therapy (PDT) was discovered more than 100~years ago, and has since become a well-studied therapy for cancer and various non-malignant diseases including infections. PDT uses photosensitizers (PSs, non-toxic dyes) that are activated by absorption of visible light to initially form the excited singlet state, followed by transition to the long-lived excited triplet state. This triplet state can undergo photochemical reactions in the presence of oxygen to form reactive oxygen species (including singlet oxygen) that can destroy cancer cells, pathogenic microbes and unwanted tissue. The dual-specificity of PDT relies on accumulation of the PS in diseased tissue and also on localized light delivery. Tetrapyrrole structures such as porphyrins, chlorins, bacteriochlorins and phthalocyanines with appropriate functionalization have been widely investigated in PDT, and several compounds have received clinical approval. Other molecular structures including the synthetic dyes classes as phenothiazinium, squaraine and BODIPY (boron-dipyrromethene), transition metal complexes, and natural products such as hypericin, riboflavin and curcumin have been investigated. Targeted PDT uses PSs conjugated to antibodies, peptides, proteins and other ligands with specific cellular receptors. Nanotechnology has made a significant contribution to PDT, giving rise to approaches such as nanoparticle delivery, fullerene-based PSs, titania photocatalysis, and the use of upconverting nanoparticles to increase light penetration into tissue. Future directions include photochemical internalization, genetically encoded protein PSs, theranostics, two-photon absorption PDT, and sonodynamic therapy using ultrasound.ALA, 5-aminolaevulinic acid; aPDI, antimicrobial photodynamic inactivation; BODIPY, boron-dipyrromethene; DLI, drug{\textendash}light interval; EPR, enhanced permeability and retention; ER, endoplasmic reticulum; HpD, haematoporphyrin derivative; LDL, low-density lipoprotein; 2PA, two-photon absorption; PCI, photochemical internalization; PDT, photodynamic therapy; PS, photosensitizer; ROS, reactive oxygen species; SDT, sonodynamic therapy}, + Author = {Abrahamse, Heidi and Hamblin, Michael~R.}, + Date-Added = {2016-10-02 17:29:56 +0000}, + Date-Modified = {2016-10-08 17:43:02 +0000}, + Doi = {10.1042/BJ20150942}, + Eprint = {http://www.biochemj.org/content/473/4/347.full.pdf}, + Issn = {0264-6021}, + Journal = {Biochem. J.}, + Number = {4}, + Pages = {347--364}, + Publisher = {Portland Press Limited}, + Title = {New Photosensitizers for Photodynamic Therapy}, + Url = {http://www.biochemj.org/content/473/4/347}, + Volume = {473}, + Year = {2016}, + Bdsk-Url-1 = {http://www.biochemj.org/content/473/4/347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1042/BJ20150942}} + +@article{Tia02, + Author = {Tian, Minquan and Furuki, Makoto and Iwasa, Izumi and Sato, Yasuhiro and Pu, Lyong Sun and Tatsuura, Satoshi}, + Date-Added = {2016-10-02 17:24:12 +0000}, + Date-Modified = {2016-10-02 17:24:12 +0000}, + Doi = {10.1021/jp013698r}, + Eprint = {http://dx.doi.org/10.1021/jp013698r}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4370-4376}, + Title = {Search for Squaraine Derivatives That Can Be Sublimed without Thermal Decomposition}, + Url = {http://dx.doi.org/10.1021/jp013698r}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp013698r}} + +@article{:qq, + Date-Added = {2016-10-02 17:23:44 +0000}, + Date-Modified = {2016-10-02 17:23:44 +0000}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAqLi4vLi4vLi4vRG93bmxvYWRzL2FjaHNfanBjYmZrMTA2XzQzNzAuYmliTxEBbAAAAAABbAACAAAMTWFjaW50b3NoIEhEAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////F2FjaHNfanBjYmZrMTA2XzQzNzAuYmliAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAAAAAAAAAAAAAAwACAAAKIGN1AAAAAAAAAAAAAAAAAAlEb3dubG9hZHMAAAIALy86VXNlcnM6RGVuaXM6RG93bmxvYWRzOmFjaHNfanBjYmZrMTA2XzQzNzAuYmliAAAOADAAFwBhAGMAaABzAF8AagBwAGMAYgBmAGsAMQAwADYAXwA0ADMANwAwAC4AYgBpAGIADwAaAAwATQBhAGMAaQBuAHQAbwBzAGgAIABIAEQAEgAtVXNlcnMvRGVuaXMvRG93bmxvYWRzL2FjaHNfanBjYmZrMTA2XzQzNzAuYmliAAATAAEvAAAVAAIADP//AAAACAANABoAJABRAAAAAAAAAgEAAAAAAAAABQAAAAAAAAAAAAAAAAAAAcE=}} + +@article{Che14c, + Author = {Chen, Guo and Sasabe, Hisahiro and Sasaki, Yusuke and Katagiri, Hiroshi and Wang, Xiao-Feng and Sano, Takeshi and Hong, Ziruo and Yang, Yang and Kido, Junji}, + Date-Added = {2016-10-02 17:21:22 +0000}, + Date-Modified = {2016-10-02 17:21:27 +0000}, + Doi = {10.1021/cm4034929}, + Eprint = {http://dx.doi.org/10.1021/cm4034929}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {1356--1364}, + Title = {A Series of Squaraine Dyes: Effects of Side Chain and the Number of Hydroxyl Groups on Material Properties and Photovoltaic Performance}, + Url = {http://dx.doi.org/10.1021/cm4034929}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cm4034929}} + +@article{An14, + Author = {An, Qiaoshi and Zhang, Fujun and Li, Lingliang and Wang, Jian and Zhang, Jian and Zhou, Lingyu and Tang, Weihua}, + Date-Added = {2016-10-02 17:20:14 +0000}, + Date-Modified = {2016-10-08 17:48:12 +0000}, + Doi = {10.1021/am500074s}, + Eprint = {http://dx.doi.org/10.1021/am500074s}, + Journal = {ACS App. Mat. Int.}, + Number = {9}, + Pages = {6537--6544}, + Title = {Improved Efficiency of Bulk Heterojunction Polymer Solar Cells by Doping Low-Bandgap Small Molecules}, + Url = {http://dx.doi.org/10.1021/am500074s}, + Volume = {6}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am500074s}} + +@article{Ume14, + Author = {Keitaro Imezawa and Daniel Citterio and Koji Suzuki}, + Date-Added = {2016-10-02 17:19:11 +0000}, + Date-Modified = {2016-10-02 17:19:11 +0000}, + Doi = {10.2116/analsci.30.327}, + Journal = {Anal. Sc.}, + Number = {3}, + Pages = {327--349}, + Title = {New Trends in Near-Infrared Fluorophores for Bioimaging}, + Volume = {30}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.2116/analsci.30.327}} + +@article{:xw, + Date-Added = {2016-10-02 17:18:29 +0000}, + Date-Modified = {2016-10-02 17:18:29 +0000}, + Bdsk-File-1 = {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}} + +@article{Lee15, + Abstract = {Dye-sensitized solar cells (DSSCs) are fabricated using low-cost materials and a simple fabrication process; these advantages make them attractive candidates for research on next generation solar cells. In this type of solar cell{,} dye-sensitized metal oxide electrodes play an important role for achieving high performance since the porous metal oxide films provide large specific surface area for dye loading and the dye molecule possesses broad absorption covering the visible region or even part of the near-infrared (NIR). Recently{,} metal-free sensitizers have made great progress and become the most potential alternatives. This review mainly focuses on recent progress in metal-free sensitizers for applications in DSSCs. Besides{,} we also briefly report DSSCs with near-infrared (NIR) organic sensitizers{,} which provide the possibility to extend the absorption threshold of the sensitizers in the NIR region. Finally{,} special consideration has been paid to panchromatic engineering{,} co-sensitization{,} a key technique to achieve whole light absorption for improving the performance of DSSCs.}, + Author = {Lee, Chuan-Pei and Lin, Ryan Yeh-Yung and Lin, Lu-Yin and Li, Chun-Ting and Chu, Te-Chun and Sun, Shih-Sheng and Lin, Jiann T. and Ho, Kuo-Chuan}, + Date-Added = {2016-10-02 17:18:08 +0000}, + Date-Modified = {2016-10-08 17:48:32 +0000}, + Doi = {10.1039/C4RA16493H}, + Issue = {30}, + Journal = {RSC Adv.}, + Pages = {23810-23825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent Progress in Organic Sensitizers for Dye-Sensitized Solar Cells}, + Url = {http://dx.doi.org/10.1039/C4RA16493H}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA16493H}} + +@article{Gal15, + Abstract = {This Tutorial Review provides a short survey of anion sensing by small molecule anion receptors{,} molecular ensembles and chemodosimeters. The review highlights the many different mechanisms and approaches employed by supramolecular chemists for anion sensing and the wide structural variety present in these systems.}, + Author = {Gale, Philip A. and Caltagirone, Claudia}, + Date-Added = {2016-10-02 17:16:50 +0000}, + Date-Modified = {2016-10-08 17:45:55 +0000}, + Doi = {10.1039/C4CS00179F}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4212-4227}, + Publisher = {The Royal Society of Chemistry}, + Title = {Anion Sensing by Small Molecules and Molecular Ensembles}, + Url = {http://dx.doi.org/10.1039/C4CS00179F}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00179F}} + +@article{Ane14, + Author = {Anees, Palapuravan and Sreejith, Sivaramapanicker and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 17:15:54 +0000}, + Date-Modified = {2016-10-08 17:45:23 +0000}, + Doi = {10.1021/ja503850b}, + Eprint = {http://dx.doi.org/10.1021/ja503850b}, + Journal = {J. Am. Chem. Soc.}, + Number = {38}, + Pages = {13233-13239}, + Title = {Self-Assembled Near-Infrared Dye Nanoparticles as a Selective Protein Sensor by Activation of a Dormant Fluorophore}, + Url = {http://dx.doi.org/10.1021/ja503850b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503850b}} + +@article{Gao14, + Abstract = {Abstract Extensive efforts have been devoted to the development of near-infrared (NIR) dye-based imaging probes and/or photothermal agents for cancer theranostics in vivo. However, the intrinsic chemical instability and self-aggregation properties of \{NIR\} dyes in physiological condition limit their widely applications in the pre-clinic study in living animals. Squaraine dyes are among the most promising \{NIR\} fluorophores with high absorption coefficiencies, bright fluorescence and photostability. By introducing dicyanovinyl groups into conventional squaraine (SQ) skeleton. These acceptor-substituted \{SQ\} dyes not only show superior \{NIR\} fluorescence properties (longer wavelength, higher quantum yield) but also exhibit more chemical robustness. In this work, we demonstrated highly stable and biocompatible supramolecular adducts of \{SQ\} and the natural carrier protein, i.e., bovine serum albumin (BSA) (SQ⊂BSA) for tumor targeted imaging and photothermal therapy in vivo. \{SQ\} was selectively bound to \{BSA\} hydrophobic domain via hydrophobic and hydrogen bonding interactions with up to 80-fold enhanced fluorescence intensity. By covalently conjugating target ligands to BSA, the SQ⊂BSA was capable of targeting tumor sites and allowed for monitoring the time-dependent biodistribution of SQ⊂BSA, which consequently determined the protocol of photothermal therapy in vivo. We envision that this supramolecular strategy for selectively binding functional imaging agents and/or drugs into human serum albumin might potentially utilize in the preclinical and even clinic studies in the future. }, + Author = {Fu-Ping Gao and Yao-Xin Lin and Li-Li Li and Ya Liu and Ulrich Mayerh{\"o}ffer and Peter Spenst and Ji-Guo Su and Jing-Yuan Li and Frank W{\"u}rthner and Hao Wang}, + Date-Added = {2016-10-02 17:14:00 +0000}, + Date-Modified = {2016-10-08 17:40:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Photothermal therapy}, + Number = {3}, + Pages = {1004--1014}, + Title = {Upramolecular Adducts of Squaraine and Protein for Non- Invasive Tumor Imaging and Photothermal Therapy in Vivo}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}} + +@article{Mor01, + Abstract = {An organic light-emitting diode (OLED) with a squarylium dye-doped aluminium quinoline (Alq3) emission layer prepared by vapor deposition method has a pure red emission. However, since its luminance and electroluminescence (EL) efficiency is poor, the authors attended to improve the EL efficiency by doping a photosensitizer dye (a styryl dye, DCM) in an emission layer. The EL efficiency and luminance of DCM- and Sq-doped OLEDs are 2--3 times higher than those of only Sq-doped OLEDs. It was found that the excited energy is transferred from Alq3 to Sq through DCM.}, + Author = {Tatsuo Mori and Hyeong-Gweon Kim and Teruyoshi Mizutani and Duck-Chool Lee}, + Date-Added = {2016-10-02 17:11:28 +0000}, + Date-Modified = {2016-10-02 17:11:36 +0000}, + Journal = {Jap. J. Appl. Phys.}, + Number = {9R}, + Pages = {5346}, + Title = {Electroluminescent Properties in Organic Light-Emitting Diode Doped with Two Guest Dyes}, + Url = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}} + +@article{Hwa98, + Author = {Seok Hwan Hwang and Nok Kyung Kim and Kwang Nak Koh and Sung Hoon Kim}, + Date-Added = {2016-10-02 17:08:29 +0000}, + Date-Modified = {2016-10-02 17:08:46 +0000}, + Doi = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {organic photoreceptor}, + Number = {4}, + Pages = {359--369}, + Title = {Absorption Spectra and Electrophotographic Properties of Squarylium Dyes Containing a Nitro group}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Volume = {39}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}} + +@article{Avi12b, + Abstract = {The design and development of novel squaraine dyes as sensitisers for photodynamic therapy (PDT) applications has grown tremendously in the last decade from the time when a squaraine dye was proposed to be a potential candidate{,} to-date when the use of such dyes have been demonstrated in animal models for skin cancer. This perspective article highlights the basic design{,} tuning of absorption{,} triplet excited state and two-photon absorption properties and recent developments of the squaraines as PDT sensitisers.}, + Author = {Avirah, Rekha R. and Jayaram, Dhanya T. and Adarsh, Nagappanpillai and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:05:41 +0000}, + Date-Modified = {2016-10-08 17:42:40 +0000}, + Doi = {10.1039/C1OB06588B}, + Issue = {5}, + Journal = {Org. Biomol. Chem.}, + Pages = {911-920}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes in PDT: From Basic Design to in Vivo Demonstration}, + Url = {http://dx.doi.org/10.1039/C1OB06588B}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1OB06588B}} + +@article{San04b, + Abstract = {Several symmetrical N-methylamino- and N,N-diethylaminosquarylium cyanine dyes bearing benzothiazole, benzoselenazole and quinoline nuclei, displaying strong absorption within the ``phototherapeutic window'' (600--1000 nm), were investigated for the efficiency of singlet oxygen production, aiming their potential sensitising ability for photodynamic therapy (PDT). The assessment was performed determining the corresponding quantum yields of singlet oxygen generation, measuring the luminescence decay of the dyes in the near infrared. By combining the exhibited absorption and the obtained quantum yields, some of the dyes can be regarded as potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and J.P. Serrano and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-02 17:04:47 +0000}, + Date-Modified = {2016-10-08 17:42:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1--2}, + Pages = {267--269}, + Title = {Efficiency of Singlet Oxygen Generation of Aminosquarylium Cyanines.}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Volume = {163}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}} + +@article{Ram04, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:03:36 +0000}, + Date-Modified = {2016-10-08 17:41:13 +0000}, + Doi = {10.1111/j.1751-1097.2004.tb09863.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {99--104}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Mechanism of Cytotoxicity and DNA Damage Induced by Halogenated Squaraine Dyes Plus Light ($>$600 nm)}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}, + Volume = {79}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}} + +@article{Ram02, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:02:19 +0000}, + Date-Modified = {2016-10-02 17:02:38 +0000}, + Doi = {10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {672--677}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Study of Their Cytotoxicity and Genotoxicity in Bacteria and Mammalian Cells¶‡}, + Url = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Volume = {76}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}} + +@article{Luo11, + Abstract = {The development of multifunctional agents for simultaneous tumor targeting and near infrared (NIR) fluorescence imaging is expected to have significant impact on future personalized oncology owing to the very low tissue autofluorescence and high tissue penetration depth in the \{NIR\} spectrum window. Cancer \{NIR\} molecular imaging relies greatly on the development of stable, highly specific and sensitive molecular probes. Organic dyes have shown promising clinical implications as non-targeting agents for optical imaging in which indocyanine green has long been implemented in clinical use. Recently, significant progress has been made on the development of unique \{NIR\} dyes with tumor targeting properties. Current ongoing design strategies have overcome some of the limitations of conventional \{NIR\} organic dyes, such as poor hydrophilicity and photostability, low quantum yield, insufficient stability in biological system, low detection sensitivity, etc. This potential is further realized with the use of these \{NIR\} dyes or \{NIR\} dye-encapsulated nanoparticles by conjugation with tumor specific ligands (such as small molecules, peptides, proteins and antibodies) for tumor targeted imaging. Very recently, natively multifunctional \{NIR\} dyes that can preferentially accumulate in tumor cells without the need of chemical conjugation to tumor targeting ligands have been developed and these dyes have shown unique optical and pharmaceutical properties for biomedical imaging with superior signal-to-background contrast index. The main focus of this article is to provide a concise overview of newly developed \{NIR\} dyes and their potential applications in cancer targeting and imaging. The development of future multifunctional agents by combining targeting, imaging and even therapeutic routes will also be discussed. We believe these newly developed multifunctional \{NIR\} dyes will broaden current concept of tumor targeted imaging and hold promise to make an important contribution to the diagnosis and therapeutics for the treatment of cancer. }, + Author = {Shenglin Luo and Erlong Zhang and Yongping Su and Tianmin Cheng and Chunmeng Shi}, + Date-Added = {2016-10-02 17:00:08 +0000}, + Date-Modified = {2016-10-08 17:40:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Multifunctional agents}, + Number = {29}, + Pages = {7127--7138}, + Title = {A Review of NIR Dyes in Cancer Targeting and Imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Volume = {32}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}} + +@article{Sre08, + Abstract = {This feature article highlights the recent developments in the field of squaraine chemistry. Attempts have been made to address the relevance of squaraine dyes as a class of functional organic materials useful for electronic and photonic applications. Due to the synthetic access of a variety of squaraine dyes with structural variations and due to the strong absorption and emission properties which respond to the surrounding medium{,} these dyes have been receiving significant attention. Therefore{,} squaraine dyes have been extensively investigated in recent years{,} from both fundamental and technological viewpoints.}, + Author = {Sreejith, Sivaramapanicker and Carol, Priya and Chithra, Parayalil and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 16:50:12 +0000}, + Date-Modified = {2016-10-08 17:37:53 +0000}, + Doi = {10.1039/B707734C}, + Issue = {3}, + Journal = {J. Mater. Chem.}, + Pages = {264-274}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes: A Mine of Molecular Materials}, + Url = {http://dx.doi.org/10.1039/B707734C}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B707734C}} + +@article{Bev14, + Author = {Beverina, L. and Sassi, M.}, + Date-Added = {2016-10-02 16:38:51 +0000}, + Date-Modified = {2016-10-02 16:39:28 +0000}, + Journal = {SynLett}, + Number = {4}, + Pages = {477--490}, + Title = {Twists and Turns Around a Square: The Many Faces of Squaraine Chemistry}, + Volume = {25}, + Year = {2014}} + +@article{Ros08, + Author = {Ros-Lis, Jose V. and Mart{\'\i}nez-M{\'a}{\~n}ez, Ram{\'o}n and Sancen{\'o}n, F{\'e}lix and Soto, Juan and Spieles, Monika and Rurack, Knut}, + Date-Added = {2016-10-02 16:35:52 +0000}, + Date-Modified = {2016-10-02 16:36:05 +0000}, + Doi = {10.1002/chem.200800300}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescence, metal ions, protonation, squaraines}, + Number = {32}, + Pages = {10101--10114}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraines as Reporter Units: Insights into their Photophysics, Protonation, and Metal-Ion Coordination Behaviour}, + Url = {http://dx.doi.org/10.1002/chem.200800300}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800300}} + +@article{Lyn15, + Abstract = {Pyrrolyl squaraines, both dyes and polymers, were first reported in 1965 and since then a fascinating body of work has been produced investigating the chemistry of these interesting molecules. A major aspect of these molecules that makes them so appealing to those researchers who have contributed to this field over the last 50 years is their chemical versatility. In this review, subjects, such as the synthetic history, an understanding of the molecular structure, an overview of the optical properties, a discussion of both the electrical conduction properties, and magnetic properties, plus use of the particles of pyrrolyl squaraines, are presented. Furthermore, previously published results are not just presented; they are in certain cases collated and used to both highlight and explain important aspects of pyrrolyl squaraine chemistry.}, + Author = {Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:35:12 +0000}, + Date-Modified = {2016-10-02 16:35:19 +0000}, + Doi = {10.3390/met5031349}, + Issn = {2075-4701}, + Journal = {Metals}, + Number = {3}, + Pages = {1349}, + Title = {Pyrrolyl Squaraines--Fifty Golden Years}, + Url = {http://www.mdpi.com/2075-4701/5/3/1349}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://www.mdpi.com/2075-4701/5/3/1349}, + Bdsk-Url-2 = {http://dx.doi.org/10.3390/met5031349}} + +@article{Bev10, + Author = {Beverina, Luca and Salice, Patrizio}, + Date-Added = {2016-10-02 16:34:24 +0000}, + Date-Modified = {2016-10-02 16:34:34 +0000}, + Doi = {10.1002/ejoc.200901297}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Materials science, Photonics, Photovoltaics, Nonlinear optics, Squara-ines}, + Number = {7}, + Pages = {1207--1225}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraine Compounds: Tailored Design and Synthesis towards a Variety of Material Science Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.200901297}, + Volume = {2010}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200901297}} + +@article{San11c, + Abstract = {The crystal structures of 4-[(3-hexylbenzoselenazol-3-ium-2-yl)methylidene]-2-[(3-hexyl-3H-benzoselenazol-2-ylidene)methyl]-3-oxocyclobut-1-en-1-olate and its analogues substituted at the squaric ring with O-methyl{,} NH-methyl and N{,}N-diethylamino groups have been determined using single crystal X-ray crystallography techniques. The unsubstituted squaraine dye is symmetrical and packs as a stepped ribbon array (via a C-H[three dots{,} centered]O close interaction){,} which is in contrast to the slip-stacked arrangements observed in similar squaraine analogues. Each of the substituted analogues is asymmetric and pack in slightly differing slip-stacked charge-transfer columns. The NH-methyl analogue packs with a single water molecule per squaraine unit.}, + Author = {Santos, Paulo F. and Reis, Lucinda V. and Almeida, Paulo and Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:33:43 +0000}, + Date-Modified = {2016-10-08 17:38:13 +0000}, + Doi = {10.1039/C0CE00420K}, + Issue = {5}, + Journal = {CrystEngComm}, + Pages = {1333-1338}, + Publisher = {The Royal Society of Chemistry}, + Title = {Crystal Structures of a Benzoselenazole-Derived Squarylium Cyanine Dye and Three Derivatives Substituted at the Central Squaric Ring}, + Url = {http://dx.doi.org/10.1039/C0CE00420K}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CE00420K}} + +@article{Hu13c, + Abstract = {Due to the specially rigid{,} planar and zwitterionic structures{,} squaraine dyes have strong absorption (? [greater-than-or-equal] 105 L mol-1 cm-1) in the visible to near-infrared region. Therefore{,} squaraine dyes have been extensively investigated from both fundamental and technological viewpoints. To present the readers a better understanding of the important dyes{,} in this article{,} we will highlight the recent synthetic developments of squaraine derivatives as a class of functional near infrared absorbing optic materials and their application in the areas of anti-aggregation{,} sensor{,} solar cell{,} nonlinear optics and self-assembly functional materials based on our own work during the recent years.}, + Author = {Hu, Lei and Yan, Zhengquan and Xu, Hongyao}, + Date-Added = {2016-10-02 16:30:57 +0000}, + Date-Modified = {2016-10-08 17:39:31 +0000}, + Doi = {10.1039/C3RA23048A}, + Issue = {21}, + Journal = {RSC Adv.}, + Pages = {7667-7676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Advances in Synthesis and Application of Near-Infrared Absorbing Squaraine Dyes}, + Url = {http://dx.doi.org/10.1039/C3RA23048A}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA23048A}} + +@article{Sle14, + Abstract = {We report the synthesis of squaraine dyes under mild conditions by carbodiimide activation of squaric acid or semi-squaraine dyes. Despite low yields when the reaction was carried out in solution{,} these conditions were successfully applied to efficient peptide labelling on resin and nucleic acid sensing in solution.}, + Author = {Sleiman, Mazen Haj and Ladame, Sylvain}, + Date-Added = {2016-10-02 16:30:21 +0000}, + Date-Modified = {2016-10-08 17:40:01 +0000}, + Doi = {10.1039/C3CC47894G}, + Issue = {40}, + Journal = {Chem. Commun.}, + Pages = {5288-5290}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of Squaraine Dyes Under Mild Conditions: Applications for Labelling and Sensing of Biomolecules}, + Url = {http://dx.doi.org/10.1039/C3CC47894G}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC47894G}} + +@article{Mar12c, + Author = {Marks, Patrick and Levine, Mindy}, + Date-Added = {2016-10-02 16:29:57 +0000}, + Date-Modified = {2016-10-02 16:30:03 +0000}, + Doi = {10.1021/ed300187d}, + Eprint = {http://dx.doi.org/10.1021/ed300187d}, + Journal = {J. Chem. Educ.}, + Number = {9}, + Pages = {1186-1189}, + Title = {Synthesis of a Near-Infrared Emitting Squaraine Dye in an Undergraduate Organic Laboratory}, + Url = {http://dx.doi.org/10.1021/ed300187d}, + Volume = {89}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed300187d}} + +@article{Ana13, + Abstract = {Abstract A chemosensor based on symmetrical squaraine dye (SQ) absorbing in the near-infrared region (690--870 nm), is synthesized with quantitative yields by a reaction between squaric acid and 4-methyl 2,6-di-t-butyl pyrylium trifluoromethanesulfonate, and its sensing behavior toward various metal ions has been investigated using UV--visible spectroscopy and fluorescence spectroscopy. \{SQ\} shows the highly selective detection behavior toward Hg2+ in comparison with various other metal ions such as Co2+, Mg2+, Pb2+, Zn2+, Cs+, Ag+, Ni2+, Li+, K+, and Na+ due to the soft acid nature and the size of mercuric ion. The selective detection of Hg2+ with the symmetrical-squaraine unit gave rise to a significant bathochromic shift toward the \{NIR\} region (λmax 697--840 nm in CH3CN). The absorption studies also indicate a high affinity of Hg2+ toward the formation of 2:1 complexes, which is in well understanding with the observational consequences. Fluorescence studies experimentally proved that only 640 nm absorption peak is responsible for the emission peak at 683 nm. A recognition mechanism based on the binding mode is proposed by means of absorption changes, 1H \{NMR\} titration experiments, FT-IR study and theoretical calculations. }, + Author = {Boddu Ananda Rao and Hyungjoo Kim and Young-A. Son}, + Date-Added = {2016-10-02 16:28:48 +0000}, + Date-Modified = {2016-10-08 17:39:14 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.07.073}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Hg2+ ion binding}, + Pages = {847 - 856}, + Title = {Synthesis of Near-Infrared Absorbing Pyrylium-Squaraine Dye for Selective Detection of Hg$^{2+}$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Volume = {188}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.07.073}} + +@article{Max93, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-02 16:25:54 +0000}, + Date-Modified = {2016-10-02 16:25:54 +0000}, + Doi = {10.1021/cr00017a020}, + Eprint = {http://dx.doi.org/10.1021/cr00017a020}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {449-486}, + Title = {Organic photoconductive materials: recent trends and developments}, + Url = {http://dx.doi.org/10.1021/cr00017a020}, + Volume = {93}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr00017a020}} + +@article{Niz06, + Abstract = {The spectral-luminescent and photo-physical characteristics of some squaraine dyes, which fluoresce in red spectral range---most suitable for medical-biological investigation, were studied. The charge distribution and structural parameters of these dyes were calculated by semi-empirical \{AM1\} method. It was found that the absorption and fluorescence spectra of water soluble dyes I--III solutions remain invariable over wide concentrations range (10−4--10−6 M). This testifies that dyes' molecules in solution exist in monomer form; the wavelength maxima of absorption and fluorescence bands, extinction coefficients, strength of oscillators, radiational lifetimes of excited state, quantum yield of fluorescence and frequencies of 0--0 transitions were determined for them. The interaction of these water soluble dyes with biological objects was studied. It was found, that the addition of enzyme gialuronidaze (64 units) to water solution of dye II, at constant concentration (2×10−6 M) of dye, leads to the drop of absorptive and fluorescent abilities of solution and to the broadening of absorption spectrum. The addition of this enzyme to water solution of dye \{III\} leads to the appearance of a new emission band at λmax=702 nm in fluorescence spectrum and to the intensification of emission on this band at further increase of enzyme concentration in the solution. The binding parameters of dye molecules with bovine serum albumin were determined as well. }, + Author = {Negmat Nizomov and Zafar F. Ismailov and Shawkat N. Nizamov and Maysara K. Salakhitdinova and Anatoliy L. Tatarets and Leonid D. Patsenker and Gayrat Khodjayev}, + Date-Added = {2016-10-02 16:24:34 +0000}, + Date-Modified = {2016-10-08 17:37:25 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Gialuronidaze}, + Number = {1--3}, + Pages = {36 - 42}, + Title = {Spectral-Luminescent Study of Interaction of Squaraine Dyes with Biological Substances}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Volume = {788}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}} + +@article{Mei00, + Abstract = {Squaraines represent a class of compounds which attracts a lot of attention in materials science. A synthetic sequence for the preparation of the symmetrical squaraines 12a,b, which contain ferrocene units as electron donors, is described. The compounds exhibit, in dichloromethane or chloroform, two intense absorption bands. One of them is located at 641/650 nm---a normal region for squaraines; however, the other band is strongly shifted to long wavelengths and has its maximum at 921/961 nm. Alkyl sidechains enhance the solubility of 12a,b, which represent a new type of \{NIR\} dyes. }, + Author = {Herbert Meier and Ralf Petermann}, + Date-Added = {2016-10-02 16:23:38 +0000}, + Date-Modified = {2016-10-08 17:37:01 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {dyes}, + Number = {29}, + Pages = {5475 - 5478}, + Title = {Near Infrared Dyes by Combination of Squaraine and Ferrocene Chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Volume = {41}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}} + +@article{Mei97, + Author = {Meier, Herbert and Dullweber, Uta}, + Date-Added = {2016-10-02 16:22:45 +0000}, + Date-Modified = {2016-10-08 17:36:34 +0000}, + Doi = {10.1021/jo970284e}, + Eprint = {http://dx.doi.org/10.1021/jo970284e}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {4821-4826}, + Title = {Extension of the Squaraine Chromophore in Symmetrical Bis(Stilbenyl)Squaraines}, + Url = {http://dx.doi.org/10.1021/jo970284e}, + Volume = {62}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo970284e}} + +@misc{:fk, + Date-Added = {2016-10-02 16:21:59 +0000}, + Date-Modified = {2016-10-02 16:21:59 +0000}, + Bdsk-File-1 = {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}} + +@article{Mei96, + Abstract = {We report on the synthesis of a novel type of squaraines (11a-f, 17c) in which the conjugation of the chromophore is extended by stilbene units. These pigments exhibit absorption bands which have their maxima at the end on the Vis region and reach partly into the NIR. }, + Author = {Herbert Meier and Uta Dullweber}, + Date-Added = {2016-10-02 16:20:05 +0000}, + Date-Modified = {2016-10-08 17:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {8}, + Pages = {1191--1194}, + Title = {Bis(stilbenyl)squaraines --- Novel Pigments with Extended Conjugation}, + Url = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Volume = {37}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}} + +@misc{zzz-bset-2, + Date-Added = {2016-09-13 16:44:16 +0000}, + Date-Modified = {2017-01-18 03:30:47 +0000}, + Note = {At the $G_0W_0$ level, slightly less KS levels were corrected with $GW$ as only low-lying states have been considered. In all cases, all non-corrected KS energy levels are shifted rigidly in order to preserve the Kohn-Sham DFT spacing with the highest corrected virtual state.}} + +@article{Kon11b, + Author = {Konabe, S. and Watanabe, K.}, + Date-Added = {2016-09-13 07:28:10 +0000}, + Date-Modified = {2017-01-18 03:21:31 +0000}, + Doi = {10.1103/PhysRevB.83.045407}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {045407}, + Publisher = {American Physical Society}, + Title = {Mechanism for Optical Activation of Dark Spin-Triplet Excitons in Hydrogenated Single-Walled Carbon Nanotubes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.045407}} + +@article{Wan12c, + Author = {Shudong Wang and Jinlan Wang}, + Date-Added = {2016-09-13 07:27:18 +0000}, + Date-Modified = {2016-09-13 07:27:37 +0000}, + Doi = {10.1021/jp2125872}, + Eprint = {http://dx.doi.org/10.1021/jp2125872}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {10193--10197}, + Title = {Quasiparticle Energies and Optical Excitations in Chevron-Type Graphene Nanoribbon}, + Url = {http://dx.doi.org/10.1021/jp2125872}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp2125872}} + +@article{Li14d, + Author = {Li, Long-Hua and Kontsevoi, Oleg Y. and Freeman, Arthur J.}, + Date-Added = {2016-09-13 07:24:35 +0000}, + Date-Modified = {2017-01-18 03:21:50 +0000}, + Doi = {10.1103/PhysRevB.90.195203}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {8}, + Pages = {195203}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Excitations of the PTB7 Crystal: First-Principles GW-BSE Calculations}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.195203}} + +@article{Len15, + Author = {Leng, Xia and Yin, Huabing and Liang, Dongmei and Ma, Yuchen}, + Date-Added = {2016-09-13 07:18:21 +0000}, + Date-Modified = {2017-01-18 03:23:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4930975}, + Eid = 114501, + Journal = {J. Chem. Phys.}, + Number = {11}, + Title = {Excitons and Davydov Splitting in Sexithiophene From First-Principles Many-Body Green's Function Theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4930975}} + +@article{Van01, + Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and B{\"a}ssler, H.}, + Date-Added = {2016-09-13 07:09:46 +0000}, + Date-Modified = {2017-01-18 03:21:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1356015}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {6950--6957}, + Title = {Calculation of Excitonic Properties of Conjugated Polymers Using the Bethe--Salpeter Equation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1356015}} + +@article{Jac16b, + Author = {Denis Jacquemin and Ivan Duchemin and Aymeric Blondel and Xavier Blase}, + Date-Added = {2016-09-12 12:27:40 +0000}, + Date-Modified = {2017-02-02 15:00:58 +0000}, + Doi = {10.1021/acs.jctc.6b00419}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3969--3981}, + Title = {Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00419}} + +@article{Bla16, + Author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan}, + Date-Added = {2016-09-12 12:20:25 +0000}, + Date-Modified = {2017-01-18 03:12:50 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4940139}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Title = {GW and Bethe-Salpeter Study of Small Water Clusters}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4940139}} + +@article{Des13, + Author = {Despoja, V. and Lon\ifmmode \check{c}\else \v{c}\fi{}ari\ifmmode \acute{c}\else \'{c}\fi{}, I. and Mowbray, D. J. and Maru\ifmmode \check{s}\else \v{s}\fi{}i\ifmmode \acute{c}\else \'{c}\fi{}, L.}, + Date-Added = {2016-09-12 12:05:18 +0000}, + Date-Modified = {2017-01-18 03:23:00 +0000}, + Doi = {10.1103/PhysRevB.88.235437}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {235437}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra and Excitons of Organic Molecules Deposited on Substrates: ${G}_{0}{W}_{0}$-BSE Approach Applied to Benzene on Graphene and Metallic Substrates}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.235437}} + +@article{Nie15, + Abstract = {Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT){,} which enjoys popularity due to its numerical efficiency and simple black-box character. It is well known{,} however{,} that TDDFT notoriously underestimates energies of charge-transfer excited states which are prominent in phosphorescent metal-organic compounds. In this study{,} we investigate whether TDDFT is providing a reliable description of the electronic properties in these systems. To this end{,} we compute 0-0 triplet state energies for a series of 17 pseudo-square planar platinum(ii) and pseudo-octahedral iridium(iii) complexes that are known to feature quite different localization characteristics ranging from ligand-centered (LC) to metal-to-ligand charge transfer (MLCT) transitions. The calculations are performed with conventional semi-local and hybrid functionals as well as with optimally tuned range-separated functionals that were recently shown to overcome the charge transfer problem in TDDFT. We compare our results against low temperature experimental data and propose a criterion to classify excited states based on wave function localization. In addition{,} singlet absorption energies and singlet-triplet splittings are evaluated for a subset of the compounds and are also validated against experimental data. Our results indicate that for the investigated complexes charge-transfer is much less pronounced than previously believed.}, + Author = {Niehaus, Thomas A. and Hofbeck, Thomas and Yersin, Hartmut}, + Date-Added = {2016-09-12 11:45:57 +0000}, + Date-Modified = {2017-01-18 03:06:34 +0000}, + Doi = {10.1039/C5RA12962A}, + Issue = {78}, + Journal = {RSC Adv.}, + Pages = {63318-63329}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge-Transfer Excited States in Phosphorescent Organo-Transition Metal Compounds: A Difficult Case for Time Dependent Density Functional Theory?}, + Url = {http://dx.doi.org/10.1039/C5RA12962A}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA12962A}} + +@article{And15, + Abstract = {Theoretical methods that were previously used to give a good quantitative description of the 31Bu state of trans-2{,}2[prime or minute]-bithiophene are applied to characterize the lowest triplet states of three bridged cis-2{,}2[prime or minute]-bithiophenes: 3{,}3[prime or minute]-cyclopentadithiophene (CPDT){,} 3{,}3[prime or minute]-dithienylpyrrole (DTP){,} and 3{,}3[prime or minute]-dithienylthiophene (DTT). By obtaining highly accurate reproductions of the phosphorescence spectra of all three compounds{,} we rationalize the observed vibronic activity{,} further explore the performance of the applied theoretical methods{,} and address the quality of the reported experimental spectra. Over the course of this study we have{,} first{,} characterized the changes in the electronic structures between the ground state and the lowest triplet state and{,} second{,} expressed the related geometrical differences in terms of the Huang-Rhys factors. The Huang-Rhys factors have then been used to generate theoretical emission spectra with vibronic resolution. The applied procedure has yielded quantitative reproductions of the previously reported experimental phosphorescence spectra of DTT and DTP. The experimental spectrum of CPDT{,} on the other hand{,} turned out to be considerably narrower and intensity-deficient in its low energy region when compared with the theoretical results. Our experimental reinvestigation of the CPDT phosphorescence has given a refined spectrum that is significantly wider than the previously reported one{,} and is in nearly quantitative agreement with the theoretical prediction. This enabled us to attribute the observed discrepancy to an experimental artifact associated with the sensitivity characteristics of the commonly used photomultipliers.}, + Author = {Andrzejak, Marcin and Szczepanik, Dariusz W. and Orzel, Lukasz}, + Date-Added = {2016-09-12 11:43:38 +0000}, + Date-Modified = {2017-01-18 03:08:02 +0000}, + Doi = {10.1039/C4CP03327B}, + Issue = {7}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5328--5337}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet States of Bridged Cis-2{,}2[Prime or Minute]-Bithiophenes - Theory vs. Experiment}, + Url = {http://dx.doi.org/10.1039/C4CP03327B}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03327B}} + +@article{Mom16, + Author = {Mohammad R. Momeni and Alex Brown}, + Date-Added = {2016-09-12 11:40:46 +0000}, + Date-Modified = {2016-09-12 11:40:58 +0000}, + Doi = {10.1021/acs.jpca.6b02883}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Journal = {J. Phys. Chem. A}, + Number = {16}, + Pages = {2550--2560}, + Title = {A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b02883}} + +@article{Ala07, + Author = {F. Alary and J.-L. Heully and L. Bijeire and and P. Vicendo}, + Date-Added = {2016-09-12 11:24:44 +0000}, + Date-Modified = {2016-09-12 11:27:42 +0000}, + Doi = {10.1021/ic062193i}, + Eprint = {http://dx.doi.org/10.1021/ic062193i}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3154--3165}, + Title = {Is the 3MLCT the Only Photoreactive State of Polypyridyl Complexes?}, + Url = {http://dx.doi.org/10.1021/ic062193i}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic062193i}} + +@article{Bru16, + Author = {Charlotte Br{\"u}ckner and Bernd Engels}, + Date-Added = {2016-09-12 11:15:25 +0000}, + Date-Modified = {2017-01-18 03:07:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {in press, 10.1016/j.chemphys.2016.08.023}, + Title = {Benchmarking Singlet and Triplet Excitation Energies of Molecular Semiconductors for Singlet Fission: Tuning the Amount of HF Exchange and Adjusting Local Correlation to Obtain Accurate Functionals for Singlet--Triplet Gaps}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Hai16, + Author = {Diptarka Hait and Tianyu Zhu and David P. McMahon and Troy Van Voorhis}, + Date-Added = {2016-09-12 11:13:20 +0000}, + Date-Modified = {2016-09-12 11:28:23 +0000}, + Doi = {10.1021/acs.jctc.6b00426}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3353--3359}, + Title = {Prediction of Excited-State Energies and Singlet--Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn--Sham Approach}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00426}} + +@article{Sun15, + Author = {Haitao Sun and Cheng Zhong and Jean-Luc Br{\'e}das}, + Date-Added = {2016-09-12 11:07:01 +0000}, + Date-Modified = {2016-09-12 11:28:12 +0000}, + Doi = {10.1021/acs.jctc.5b00431}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3851--3858}, + Title = {Reliable Prediction with Tuned Range-Separated Functionals of the Singlet--Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00431}} + +@inbook{Jac16a, + Address = {Cham}, + Author = {Jacquemin, Denis and Adamo, Carlo}, + Booktitle = {Density-Functional Methods for Excited States}, + Date-Added = {2016-09-12 11:03:09 +0000}, + Date-Modified = {2016-09-12 11:03:38 +0000}, + Doi = {10.1007/128_2015_638}, + Editor = {Ferr{\'e}, Nicolas and Filatov, Michael and Huix-Rotllant, Miquel}, + Isbn = {978-3-319-22081-9}, + Pages = {347--375}, + Publisher = {Springer International Publishing}, + Title = {Computational Molecular Electronic Spectroscopy with TD-DFT}, + Url = {http://dx.doi.org/10.1007/128_2015_638}, + Volume = {368}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_638}} + +@article{Con13, + Abstract = {Solar cell efficiency is limited because light at wavelengths shorter than the cell{\textquoteright}s absorption threshold does not channel any of its excess energy into the generated electricity. Congreve et al. (p. 334) have developed a method to harvest the excess energy in carbon-based absorbers through a process termed {\textquotedblleft}singlet fission.{\textquotedblright} In this process, high-energy photons propel two current carriers, rather than just one, by populating a singlet state that spontaneously divides into a pair of triplet states. Although it works in a functioning organic solar cell, the efficiency needs improving.Singlet exciton fission transforms a molecular singlet excited state into two triplet states, each with half the energy of the original singlet. In solar cells, it could potentially double the photocurrent from high-energy photons. We demonstrate organic solar cells that exploit singlet exciton fission in pentacene to generate more than one electron per incident photon in a portion of the visible spectrum. Using a fullerene acceptor, a poly(3-hexylthiophene) exciton confinement layer, and a conventional optical trapping scheme, we show a peak external quantum efficiency of (109 {\textpm} 1)\% at wavelength λ = 670 nanometers for a 15-nanometer-thick pentacene film. The corresponding internal quantum efficiency is (160 {\textpm} 10)\%. Analysis of the magnetic field effect on photocurrent suggests that the triplet yield approaches 200\% for pentacene films thicker than 5 nanometers.}, + Author = {Congreve, Daniel N. and Lee, Jiye and Thompson, Nicholas J. and Hontz, Eric and Yost, Shane R. and Reusswig, Philip D. and Bahlke, Matthias E. and Reineke, Sebastian and Van Voorhis, Troy and Baldo, Marc A.}, + Date-Added = {2016-09-12 09:33:11 +0000}, + Date-Modified = {2016-09-12 09:33:16 +0000}, + Doi = {10.1126/science.1232994}, + Eprint = {http://science.sciencemag.org/content/340/6130/334.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {6130}, + Pages = {334--337}, + Publisher = {American Association for the Advancement of Science}, + Title = {External Quantum Efficiency Above 100\% in a Singlet-Exciton-Fission{\textendash}Based Organic Photovoltaic Cell}, + Url = {http://science.sciencemag.org/content/340/6130/334}, + Volume = {340}, + Year = {2013}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/340/6130/334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1232994}} + +@article{Cho14, + Abstract = {Four 2-(styryl)triphenylene derivatives (TSs) were synthesized for deep-blue dopant materials. By using a pyrene-containing compound{,} DMPPP{,} as the host{,} the TS-doped devices exhibited significant delayed fluorescence via triplet-triplet annihilation{,} providing the highest quantum efficiency of 10.2% and a current efficiency of 12.3 cd A-1.}, + Author = {Chou, P.-Y. and Chou, H.-H. and Chen, Y.-H. and Su, T.-H. and Liao, C.-Y. and Lin, H.-W. and Lin, W.-C. and Yen, H.-Y. and Chen, I.-C. and Cheng, C.-H.}, + Date-Added = {2016-09-12 09:29:37 +0000}, + Date-Modified = {2017-01-18 03:04:57 +0000}, + Doi = {10.1039/C4CC01851F}, + Issue = {52}, + Journal = {Chem. Commun.}, + Pages = {6869--6871}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient Delayed Fluorescence via Triplet-Triplet Annihilation for Deep-Blue Electroluminescence}, + Url = {http://dx.doi.org/10.1039/C4CC01851F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC01851F}} + +@article{Tao14, + Author = {Tao, Ye and Yuan, Kai and Chen, Ting and Xu, Peng and Li, Huanhuan and Chen, Runfeng and Zheng, Chao and Zhang, Lei and Huang, Wei}, + Date-Added = {2016-09-12 09:28:59 +0000}, + Date-Modified = {2016-09-12 09:28:59 +0000}, + Doi = {10.1002/adma.201402532}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {organic electronics, thermally activated delayed fluorescence, organic light-emitting diodes, sensors}, + Number = {47}, + Pages = {7931--7958}, + Title = {Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics}, + Url = {http://dx.doi.org/10.1002/adma.201402532}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201402532}} + +@article{Zha11d, + Abstract = {Triplet-triplet annihilation (TTA) is a promising upconversion approach due to its low excitation power density (solar light is sufficient){,} high upconversion quantum yield{,} readily tunable excitation/emission wavelength and strong absorption of excitation light. This review focuses on the reported TTA based upconversion examples{,} the challenges that are facing the developments of TTA upconversion and the design rationales for the triplet sensitizers and triplet acceptors.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Guo, Huimin}, + Date-Added = {2016-09-12 09:22:35 +0000}, + Date-Modified = {2017-01-18 03:04:34 +0000}, + Doi = {10.1039/C1RA00469G}, + Issue = {6}, + Journal = {RSC Adv.}, + Pages = {937-950}, + Publisher = {The Royal Society of Chemistry}, + Title = {Triplet-Triplet Annihilation Based Upconversion: From Triplet Sensitizers and Triplet Acceptors to Upconversion Quantum Yields}, + Url = {http://dx.doi.org/10.1039/C1RA00469G}, + Volume = {1}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00469G}} + +@book{Li15, + Date-Added = {2016-09-12 09:16:27 +0000}, + Date-Modified = {2016-09-12 09:18:11 +0000}, + Editor = {Li, Yongfang}, + Pages = {1--392}, + Publisher = {Springer}, + Series = {Lecture Notes in Chemistry}, + Title = {Organic Optoelectronic Materials}, + Year = {2015}} + +@article{Hue90, + Abstract = {The geometrical parameters concerning acetylene in the {\~A} state are derived: rCC = 1.375 {\AA}, rCH = 1.097 {\AA}, and HCH = 122.48$\,^{\circ}$. New rovibrational parameters of acetylene in the {\~A} state are provided or predicted. Axis-switching intensities are discussed on the basis of an extended formulation using the tensor algebra.}, + Author = {T.R Huet and M Godefroid and M Herman}, + Date-Added = {2016-09-01 15:40:25 +0000}, + Date-Modified = {2017-04-26 13:22:13 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {32--44}, + Title = {The {\~A} Electronic State of Acetylene: Geometry and Axis-Switching Effects}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Volume = {144}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}} + +@article{Ven03, + Author = {Ventura, Elizete and Dallos, Michal and Lischka, Hans}, + Date-Added = {2016-09-01 15:31:43 +0000}, + Date-Modified = {2017-08-17 06:45:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1532312}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1702--1713}, + Title = {The Valence-Excited States $T_1$--$T_4$ and $S_1$--$S_2$ of Acetylene: A High-Level MR-CISD and MR-AQCC Investigation of Stationary Points, Potential Energy Surfaces, and Surface Crossings}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Volume = {118}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1532312}} + +@article{Mal98, + Abstract = {Valence and low-lying Rydberg states of acetylene (C2H2) are reexamined in the singlet as well as in the triplet manifold. The major goal of this work is a better understanding of the valence states that contribute to the low-energy electron-energy-loss spectrum recorded under conditions where transitions to triplet states are enhanced. An appropriate theoretical treatment of these states has to include the low-lying Rydberg states because of their energetic proximity to some of the valence states. The CASSCF/CASPT2 method provides a suitable framework for such a task. For some important states the geometry was optimized at the CASPT2 level to allow a comparison with the results of other highly accurate methods that have been applied to acetylene in the past.}, + Author = {Malsch, Karsten and Rebentisch, Rupert and Swiderek, Petra and Hohlneicher, Georg}, + Date-Added = {2016-09-01 15:22:36 +0000}, + Date-Modified = {2017-04-26 13:22:54 +0000}, + Doi = {10.1007/s002140050377}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {1}, + Pages = {171--182}, + Title = {Excited States of Acetylene: A CASPT2 Study}, + Url = {http://dx.doi.org/10.1007/s002140050377}, + Volume = {100}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050377}} + +@article{Sta95, + Author = {Stanton, J. F. and Gauss, J. and Ishikawa, N. and Head-Gordon, M.}, + Date-Added = {2016-09-01 15:20:50 +0000}, + Date-Modified = {2017-04-26 13:22:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4160--4174}, + Title = {A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces}, + Volume = {103}, + Year = {1995}} + +@book{Her66, + Address = {London, UK}, + Author = {Herzberg, G.}, + Date-Added = {2016-09-01 14:50:30 +0000}, + Date-Modified = {2016-09-01 14:52:20 +0000}, + Publisher = {D. Van Nostrand Company}, + Title = {Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules}, + Year = {1966}} + +@article{Hol14, + Abstract = {The recently introduced synchrotron radiation-based Fourier transform spectroscopy has been employed to study the excited electronic states of thiophene. A highly resolved photoabsorption spectrum has been measured between [similar]5 and 12.5 eV{,} providing a wealth of new data. High-level ab initio computations have been performed using the second-order algebraic-diagrammatic construction (ADC(2)) polarization propagator approach{,} and the equation-of-motion coupled-cluster (EOM-CC) method at the CCSD and CC3 levels{,} to guide the assignment of the spectrum. The adiabatic energy corrections have been evaluated{,} thereby extending the theoretical study beyond the vertical excitation picture and leading to a significantly improved understanding of the spectrum. The low-lying [small pi] [rightward arrow] [small pi]* and [small pi] [rightward arrow] [sigma]* transitions result in prominent broad absorption bands. Two strong Rydberg series converging onto the [X with combining tilde] 2A2 state limit have been assigned to the 1a2 [rightward arrow] npb11B2 and the 1a2 [rightward arrow] nda21A1 transitions. A second{,} and much weaker{,} d-type series has been assigned to the 1a2 [rightward arrow] ndb11B2 transitions. Excitation into some of the Rydberg states belonging to the two strong series gives rise to vibrational structure{,} most of which has been interpreted in terms of excitations of the totally symmetric [small nu]4 and [small nu]8 modes. One Rydberg series{,} assigned to the 3b1 [rightward arrow] nsa11B1 transitions{,} has been identified converging onto the A 2B1 state limit{,} and at higher energies Rydberg states converging onto the [B with combining tilde] 2A1 state limit could be identified. The present spectra reveal highly irregular vibrational structure in certain low energy absorption bands{,} and thus provide a new source of information for the rapidly developing studies of excited state non-adiabatic dynamics and photochemistry.}, + Author = {Holland, D. M. P. and Trofimov, A. B. and Seddon, E. A. and Gromov, E. V. and Korona, T. and de Oliveira, N. and Archer, L. E. and Joyeux, D. and Nahon, L.}, + Date-Added = {2016-09-01 01:57:12 +0000}, + Date-Modified = {2016-09-01 01:57:15 +0000}, + Doi = {10.1039/C4CP02420F}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {21629-21644}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations}, + Url = {http://dx.doi.org/10.1039/C4CP02420F}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02420F}} + +@article{Fan09, + Author = {Fang, Qiu and Zhang, Feng and Shen, Lin and Fang, Wei-Hai and Luo, Yi}, + Date-Added = {2016-08-28 21:15:39 +0000}, + Date-Modified = {2017-05-27 16:33:08 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3253048}, + Eid = 164306, + Journal = {J. Chem. Phys.}, + Number = {16}, + Title = {Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Synchronous Concerted Three-Body Process}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3253048}} + +@article{Lom70, + Author = {Lombardi, John R.}, + Date-Added = {2016-08-28 20:48:53 +0000}, + Date-Modified = {2017-05-03 05:03:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1672915}, + Journal = JCP, + Number = {12}, + Pages = {6126-6129}, + Title = {5142 \AA\ Transition in Thiophosgene ($\pi^\star \leftarrow n$); Rotational Analysis and Excited-State Structure}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1672915}} + +@article{Lin05, + Author = {Ling Lin and Feng Zhang and Wan-Jian Ding and Wei-Hai Fang and Ruo-Zhuang Liu}, + Date-Added = {2016-08-28 20:39:47 +0000}, + Date-Modified = {2017-01-05 09:23:21 +0000}, + Doi = {10.1021/jp046000t}, + Eprint = {http://dx.doi.org/10.1021/jp046000t}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {554--561}, + Title = {Striving To Understand the Photophysics and Photochemistry of Thiophosgene:  A Combined CASSCF and MR−CI Study}, + Url = {http://dx.doi.org/10.1021/jp046000t}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp046000t}} + +@article{Fuj05, + Abstract = {A line-by-line rotational analysis of a selected group of bands in the high-resolution A Ëœ 1 A 2 ( n Ï€ ∗ ) ↠X Ëœ 1 A 1 fluorescence excitation spectrum has been carried out to derive the structure of thiophosgene in the {\~A}1A2(nπ∗) or \{S1\} electronic state. The fit of the rotational line structure yields changes of +0.094 {\AA} for the \{CS\} bond relative to the \{S0\} value of 1.600 and −0.007 {\AA} for the \{CCl\} bond (1.727 {\AA}). The ClCCl bond angle increases by +6.4$\,^{\circ}$ (111.2$\,^{\circ}$) while the out-of-plane angle advances to 23.9$\,^{\circ}$. The in-plane a- and b-principal axes are susceptible to axis-switching mediated by chlorine 35--37 isotope substitution and also by excitation to the {\~A} state. In the X Ëœ or \{S0\} ground state, the a-axis lies along the \{CS\} bond for the 35Cl2CS isotopomer and switches under chlorine isotope substitution in 37Cl2CS to the in-plane perpendicular direction. Electronic excitation also induces a/b axis-switching giving rise to anomalous rotational line intensities in the centers of the 35Cl2CS bands. }, + Author = {Takashige Fujiwara and Edward C. Lim and John Kodet and Richard H. Judge and David C. Moule}, + Date-Added = {2016-08-28 20:26:11 +0000}, + Date-Modified = {2017-05-10 17:44:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jms.2005.05.003}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {High-resolution fluorescence excitation spectrum}, + Number = {2}, + Pages = {331--340}, + Title = {The Isotopic Dependence of Axes Switching in Thiophosgene Induced by $A^1A_2 (n\pi^*) \leftarrow X^1A_1$ Electronic Excitation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Volume = {232}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jms.2005.05.003}} + +@article{Bra65, + Author = {Brand, J. C. D. and Callomon, J. H. and Moule, D. C. and Tyrrell, J. and Goodwin, T. H.}, + Date-Added = {2016-08-28 20:20:42 +0000}, + Date-Modified = {2017-05-27 17:29:37 +0000}, + Doi = {10.1039/TF9656102365}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {2365-2382}, + Publisher = {The Royal Society of Chemistry}, + Title = {The 5340 \AA\ Band System of Thiocarbonyl Chloride}, + Url = {http://dx.doi.org/10.1039/TF9656102365}, + Volume = {61}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9656102365}} + +@article{Sta96, + Author = {Stanton, J. F. and Gauss, J.}, + Date-Added = {2016-08-28 18:15:06 +0000}, + Date-Modified = {2017-06-09 11:32:42 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9859--9869}, + Title = {The First Excited Singlet State of s-Tetrazine: A Theoretical Analysis of Some Outstanding Questions}, + Volume = {104}, + Year = {1996}} + +@article{Inn81, + Author = {Innes, K. K. and Brumbaugh, D. V.}, + Date-Added = {2016-08-28 18:01:53 +0000}, + Date-Modified = {2016-08-28 18:02:57 +0000}, + Journal = {Chem. Phys.}, + Pages = {439--442}, + Title = {Franck-Condon Analysis of Visible Absorption of s-Tetrazine Vapor}, + Volume = {59}, + Year = {1981}} + +@article{Job78, + Author = {Job, V. A. and Innes, K. K.}, + Date-Added = {2016-08-28 17:59:06 +0000}, + Date-Modified = {2016-08-28 20:26:57 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {299-311}, + Title = {The Geometric Structure of s-Tetrazine and Its Change on Electronic Excitation}, + Volume = {71}, + Year = {1978}} + +@article{Sma77, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:52:10 +0000}, + Date-Modified = {2017-08-17 06:44:04 +0000}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {375--388}, + Title = {The Fluorescence Excitation Spectrum of s-Tetrazine Cooled in a Supersonic Free Jet}, + Volume = {66}, + Year = {1977}} + +@article{Sma78, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:44:06 +0000}, + Date-Modified = {2016-08-28 17:45:06 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {2487--2491}, + Title = {Fluorescence excitation spectrum of stetrazine cooled in a supersonic free jet: Van der waals complexes and isotopic species}, + Volume = {68}, + Year = {1978}} + +@article{Mey74, + Author = {Meyling, J. H. and van der Werf, R. P. and Wiersma, D. A.}, + Date-Added = {2016-08-28 17:33:22 +0000}, + Date-Modified = {2016-08-28 17:34:57 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {364--372}, + Title = {Excited State Geometry of and Radiationless Processes in The Lowest $B_{3u}$ (n$\pi^\star$) Singlet State of s-Tetrazine}, + Volume = {28}, + Year = {1974}} + +@article{Jag12, + Author = {Jagau, Thomas-C. and Gauss, J{\"u}rgen}, + Date-Added = {2016-08-28 16:27:50 +0000}, + Date-Modified = {2017-04-26 13:08:36 +0000}, + Journal = {Chem. Phys.}, + Pages = {73--87}, + Title = {Ground and Excited State Geometries via Mukherjee's Multireference Coupled-Cluster Method}, + Volume = {401}, + Year = {2012}} + +@article{Karp86, + Abstract = {The electronic ground state and the first valence excited states of diacetylene (3Σ+u, 1,3Δu, 1,3Σ−u) are investigated with the aid of ab initio methods applying basis sets of double-zeta and triple-zeta + d quality. SCF, SCF CI, and MC SCF CI methods have been applied. We report equilibrium geometries, vertical and adiabatic excitation energies, and discuss two-dimensional bending potentials in detail. Both C2h- and C2v-type structures are considered. For the lowest singlet states harmonic vibrational analysis of totally symmetric modes has been carried out. Previous experimental assignments of singlet excited states of diacetylene are essentially confirmed in this study and new results on the energetics of triplet excited states are reported.}, + Author = {Alfred Karpfen and Hans Lischka}, + Date-Added = {2016-08-20 09:23:29 +0000}, + Date-Modified = {2017-06-27 11:32:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {91--102}, + Title = {Ab Initio Calculations on the Excited States of $\pi$-Systems. II. Valence Excitations in Diacetylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Volume = {102}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}} + +@article{Ban92, + Author = {Ralph E. Bandy and Chitra Lakshminarayan and Timothy S. Zwier}, + Date-Added = {2016-08-20 09:12:13 +0000}, + Date-Modified = {2017-06-04 18:15:00 +0000}, + Doi = {10.1021/j100192a030}, + Eprint = {http://dx.doi.org/10.1021/j100192a030}, + Journal = {J. Phys. Chem.}, + Number = {13}, + Pages = {5337--5343}, + Title = {Spectroscopy and Photophysics of the $^1\Delta \leftarrow ^1\Sigma_g^+$ Transition of Jet-Cooled C$_4$H$_2$, C$_4$HD, and C$_4$D$_2$}, + Url = {http://dx.doi.org/10.1021/j100192a030}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100192a030}} + +@article{Har77, + Author = {Hardwick, J. L. and Ramsay, D. A.}, + Date-Added = {2016-08-20 09:06:22 +0000}, + Date-Modified = {2016-08-20 09:07:25 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {399--401}, + Title = {The Near Ultraviolet Band System of Diacetylene}, + Volume = {48}, + Year = {1977}} + +@article{Fis03, + Author = {G. Fischer and I. G. Ross}, + Date-Added = {2016-08-20 08:59:21 +0000}, + Date-Modified = {2017-06-27 11:32:39 +0000}, + Doi = {10.1021/jp034966j}, + Eprint = {http://dx.doi.org/10.1021/jp034966j}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10631--10636}, + Title = {Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene}, + Url = {http://dx.doi.org/10.1021/jp034966j}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp034966j}} + +@article{Koh03, + Author = {K{\"o}hn, Andreas and H{\"a}ttig, Christof}, + Date-Added = {2016-08-14 13:20:25 +0000}, + Date-Modified = {2017-04-26 13:05:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1597635}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5021--5036}, + Title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597635}} + +@article{Dal01, + Author = {Dallos, Michal and M\"uller, Thomas and Lischka, Hans and Shepard, Ron}, + Date-Added = {2016-08-14 10:32:27 +0000}, + Date-Modified = {2017-04-26 13:30:47 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1331107}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {746-757}, + Title = {Geometry Optimization of Excited Valence States of Formaldehyde Using Analytical Multireference Configuration Interaction Singles and Doubles and Multireference Averaged Quadratic Coupled-Cluster Gradients, and the Conical Intersection Formed by the 1 $^1B_1(\sigma-\pi^*)$ and 2$^1A_1(\pi-\pi^*)$ States}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1331107}} + +@article{Clo83, + Author = {Clouthier, D. J. and Ramsay, D. A.}, + Date-Added = {2016-08-14 10:04:44 +0000}, + Date-Modified = {2016-08-14 10:05:31 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {31--58}, + Title = {The Spectroscopy of Formaldehyde and Thioformaldehyde}, + Volume = {34}, + Year = {1983}} + +@article{Gwa99, + Author = {Gwaltney, Steven R. and Bartlett, Rodney J.}, + Date-Added = {2016-08-13 14:17:18 +0000}, + Date-Modified = {2017-04-26 13:05:21 +0000}, + Doi = {http://dx.doi.org/10.1063/1.478085}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {62--71}, + Title = {Gradients for the Partitioned Equation-Of-Motion Coupled-Cluster Method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.478085}} + +@article{Ang05, + Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia}, + Date-Added = {2016-08-13 14:06:14 +0000}, + Date-Modified = {2016-08-13 14:06:26 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: \{THEOCHEM\}}, + Keywords = {CASSCF}, + Number = {1--3}, + Pages = {55--69}, + Title = {A \{CASSCF\} theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Volume = {718}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}} + +@article{Hub81, + Author = {Hubbard, L. M. and Bocian, D. F. and Birge, R. R.}, + Date-Added = {2016-08-13 13:46:33 +0000}, + Date-Modified = {2017-06-27 11:25:57 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {3313--3320}, + Title = {The Nature of the $^1n\pi^\star \leftarrow S_0$ Transition. 4. The First Excited Singlet State of Acetaldehyde}, + Volume = {103}, + Year = {1981}} + +@article{Yam04d, + Author = {Naoko Yamamoto and Fernando Bernardi and Andrea Bottoni and Massimo Olivucci and Michael A. Robb and Sarah Wilsey}, + Date-Added = {2016-08-13 07:32:27 +0000}, + Date-Modified = {2016-08-13 07:32:44 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064-2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@article{Ogi69, + Author = {Ogilvie, J. F.}, + Date-Added = {2016-08-13 05:51:58 +0000}, + Date-Modified = {2017-04-26 13:29:24 +0000}, + Doi = {10.1111/j.1751-1097.1969.tb05910.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {65--89}, + Publisher = {Blackwell Publishing Ltd}, + Title = {A Spectroscopic Study of the Phorodecomposition of Diazomethane}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}, + Volume = {9}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}} + +@article{Bir77, + Author = {Birss, F. W. and Braund, D. B. and Cole, A. R. H. and Engleman Jr, R. and Green, A. A. and Japar, S. M. and Nanes, R. and Orr, B. J. and Ramsay, D. A. and Szyszka, J.}, + Date-Added = {2016-08-12 21:41:03 +0000}, + Date-Modified = {2017-06-27 11:43:28 +0000}, + Journal = {Can. J. Phys.}, + Number = {5}, + Pages = {390--395}, + Title = {The 4550 {\AA} Band System of Glyoxal. IV. Vibration--Rotational Analyses for 11 Bands of $^{13}$C$_2$H$_2$O$_2$ and Determination of Molecular Geometries}, + Volume = {55}, + Year = {1977}} + +@article{Pad67, + Author = {Padlus, J. and Ramsay, D. A.}, + Date-Added = {2016-08-12 21:27:35 +0000}, + Date-Modified = {2017-06-27 11:42:29 +0000}, + Journal = {Can. J. Phys.}, + Pages = {1389--1412}, + Title = {The 4550 {\AA} Band System of Glyoxal I. Rotational Analyses of the (0-0) Bands for C$_2$H$_2$O$_2$, C$_2$HDO$_2$, and C$_2$D$_2$O$_2$}, + Volume = {45}, + Year = {1967}} + +@article{Sta97, + Author = {John F. Stanton and Jurgen Gauss}, + Date-Added = {2016-08-12 21:20:41 +0000}, + Date-Modified = {2016-08-12 21:20:59 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Harmonic frequencies}, + Number = {8}, + Pages = {1153--1162}, + Title = {Ab Initio and Ab Initio Derived Force Fields: State of the Science Theoretical study of electronically excited cis- and trans-glyoxal}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Volume = {53}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}} + +@article{Sah06, + Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2016-08-12 21:18:15 +0000}, + Date-Modified = {2017-06-28 06:39:41 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2200344}, + Eid = 014316, + Journal = {J. Chem. Phys.}, + Number = {1}, + Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: Geometries and Electronic Spectra}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2200344}} + +@article{Ern78, + Abstract = {The vapour phase absorption spectrum of nitrosomethane in the 600-720 nm region has been re-examined. The overall complexity of the spectrum is shown to be due to a conformational change from the eclipsed ground state to a staggered excited state. The prominent torsional features have been reassigned and are found to be consistent with a barrier of 500 +/- 100 cm to internal rotation in the excited state. Progressions of 390 and 1420 cm have been assigned to the CNO bending and NO stretching modes in the excited state. Only one electronic absorption system with a Franck-Condon forbidden origin at 694.1 nm corresponding to the [double prime]a[dagger]?[prime or minute]({,} *) transition has been observed.The geometry changes accompanying electronic excitation have been estimated using calculations for the [double prime] state. A substantial lengthening of the CN and NO bonds{,} a widening of their bond angle and a change in the phase of the torsional barrier are predicted.}, + Author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim}, + Date-Added = {2016-08-12 16:32:27 +0000}, + Date-Modified = {2017-05-03 05:02:05 +0000}, + Doi = {10.1039/F29787402286}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {2286--2294}, + Publisher = {The Royal Society of Chemistry}, + Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region}, + Url = {http://dx.doi.org/10.1039/F29787402286}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}} + +@article{Dol04b, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:20:41 +0000}, + Date-Modified = {2017-08-31 08:37:43 +0000}, + Doi = {10.1002/qua.10683}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {3}, + Pages = {193--201}, + Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, + Url = {http://dx.doi.org/10.1002/qua.10683}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}} + +@article{Dol04, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:11:49 +0000}, + Date-Modified = {2017-05-03 05:00:17 +0000}, + Doi = {10.1002/qua.10745}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, + Number = {6}, + Pages = {589--597}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, + Url = {http://dx.doi.org/10.1002/qua.10745}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}} + +@article{Hol63, + Abstract = {The extreme similarity between acrolein and glyoxal both in electronic structure and moments of inertia is reflected in their π∗ ↠n electronic transitions which have their origins at about 3860 {\AA} and 4551 {\AA} respectively. The origin band of acrolein is predissociated to the extent that the J-atructure is so much broadened as to be unobserved. From the rotational structure which is observed, it can be deduced that an increase of 3$\,^{\circ}$ in the ∠CCC and ∠CCO is most likely to occur in the excited state. In the vibrational structure, four members of a progression m a vibration with a frequency of about 1270 cm−1 are active. This vibration has long been attributed to a Cî—»O stretching mode and an increase of the Cî—»O and Cî—»=C bond lengths by 0̃·1 {\AA} coupled with a similar decrease in the C-C bond length is proposed to account for this progression, the strong activity of the Cî—»C stretching mode and the change in IA. Another weaker electronic system whose origin band is at about 4059 {\AA} has been photographed. The bands are probably hybrids with the transition moment in the plane of the molecule. This system may represent a triplet ↠singlet transition.}, + Author = {J.M. Hollas}, + Date-Added = {2016-08-12 14:10:32 +0000}, + Date-Modified = {2017-06-27 11:24:22 +0000}, + Doi = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}, + Issn = {0371-1951}, + Journal = {SpectroChim. Acta}, + Number = {9}, + Pages = {1425--1441}, + Title = {The electronic Absorption Spectrum of Acrolein Vapour}, + Url = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Volume = {19}, + Year = {1963}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}} + +@article{Pag03, + Author = {Page, Christopher S. and Olivucci, Massimo}, + Date-Added = {2016-08-12 14:00:48 +0000}, + Date-Modified = {2017-04-26 13:27:18 +0000}, + Doi = {10.1002/jcc.10145}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {second-order perturbation-theory, electronically excited state, potential energy surface, geometry optimization, conical intersection}, + Number = {3}, + Pages = {298--309}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules}, + Url = {http://dx.doi.org/10.1002/jcc.10145}, + Volume = {24}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10145}} + +@article{Gua13, + Author = {Riccardo Guareschi and Claudia Filippi}, + Date-Added = {2016-08-12 13:32:33 +0000}, + Date-Modified = {2016-08-12 13:32:47 +0000}, + Doi = {10.1021/ct400876y}, + Eprint = {http://dx.doi.org/10.1021/ct400876y}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5513--5525}, + Title = {Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1021/ct400876y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400876y}} + +@misc{zzz-dip-1, + Date-Added = {2016-07-01 06:42:21 +0000}, + Date-Modified = {2016-07-01 06:52:38 +0000}, + Note = {MAE obtained by considering the 17 molecules for which GS dipole moments have been reported in both Refs. \citenum{Sch08} and \citenum{Sil10b}, i.e., cyclopropene, cyclopentadiene, norbornadiene, furan, pyrrole, imidazole, pyridine, pyrimidine, pyridazine, formaldehyde, acetone, formamide, acetamide, propanamide, cytosine, thymine and uracil.}} + +@misc{zzz-dip-2, + Date-Added = {2016-07-01 06:33:55 +0000}, + Date-Modified = {2016-07-01 06:51:45 +0000}, + Note = {MAE obtained by considering the dipole moments of the lowest ES of each symmetry for the same 17 molecules (40 values) and removing only one outlier (2 $A'$ of formamide). For this outlier, the CC2 and CAS-PT2 ES dipoles differ by more than 4 D. By conserving this value in the statistic, a CC2/CAS-PT2 MAE of 0.52 D is reached (41 ES dipoles).}} + +@article{Chr95b, + Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:13:45 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470315}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7429-7441}, + Title = {Response Functions in the CC3 Iterative Triple Excitation Model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}} + +@article{Koc90, + Author = {Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:10:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.458814}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {3333--3344}, + Title = {Coupled Cluster Response Functions}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.458814}} + +@article{Koc97, + Author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2018-03-02 03:55:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.473322}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {1808--1818}, + Title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.473322}} + +@article{Sau15, + Author = {Stephan P.A. Sauer and Henrik F. Pitzner-Frydendahl and Mogens Buse and Hans J{\o}rgen Aa. Jensen and Walter Thiel}, + Date-Added = {2016-06-11 13:37:29 +0000}, + Date-Modified = {2017-01-18 03:24:20 +0000}, + Doi = {10.1080/00268976.2015.1048320}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Journal = {Mol. Phys.}, + Number = {13-14}, + Pages = {2026--2045}, + Title = {Performance of SOPPA-Based Methods in the Calculation of Vertical Excitation Energies and Oscillator Strengths}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1048320}} + +@article{Fal09, + Author = {Heidi H. Falden and Kasper R. Falster-Hansen and Keld L. Bak and Sten Rettrup and Stephan P. A. Sauer}, + Date-Added = {2016-06-11 13:35:25 +0000}, + Date-Modified = {2016-06-11 13:35:42 +0000}, + Doi = {10.1021/jp9037123}, + Eprint = {http://dx.doi.org/10.1021/jp9037123}, + Journal = {J. Phys. Chem. A}, + Number = {43}, + Pages = {11995--12012}, + Title = {Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons}, + Url = {http://dx.doi.org/10.1021/jp9037123}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9037123}} + +@article{Bak00, + Author = {Bak, Keld L. and Koch, Henrik and Oddershede, Jens and Christiansen, Ove and Sauer, Stephan P. A.}, + Date-Added = {2016-06-11 13:35:20 +0000}, + Date-Modified = {2016-06-11 13:35:20 +0000}, + Doi = {http://dx.doi.org/10.1063/1.480963}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4173--4185}, + Title = {Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.480963}} + +@unpublished{zzz-tdrev-4, + Date-Added = {2016-06-06 06:09:16 +0000}, + Date-Modified = {2016-06-06 06:09:16 +0000}, + Note = {Let us also point out that studies coupling TD-DFT to molecular mechanics have still an hard time in treating the optimization of the QM part in its excited-state.}} + +@article{San16b, + Author = {Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2016-05-27 12:30:03 +0000}, + Date-Modified = {2016-10-11 07:18:29 +0000}, + Doi = {10.1002/wcms.1260}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {5}, + Pages = {460--486}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory}, + Url = {http://dx.doi.org/10.1002/wcms.1260}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}} + +@article{Maa15, + Author = {Maar, Ryan R. and Barbon, Stephanie M. and Sharma, Neha and Groom, Hilary and Luyt, Leonard G. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:33:23 +0000}, + Date-Modified = {2016-05-27 09:35:14 +0000}, + Doi = {10.1002/chem.201502821}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Pages = {15589--15599}, + Title = {Evaluation of Anisole-Substituted Boron Difluoride Formazanate Complexes for Fluorescence Cell Imaging}, + Url = {http://dx.doi.org/10.1002/chem.201502821}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201502821}} + +@article{Hes15, + Abstract = {Electrochemiluminescence (ECL) of a boron difluoride formazanate dye was investigated in the presence of tri-n-propylamine as a reductive co-reactant. The ECL mechanism was studied using ECL-voltage curves{,} spooling ECL{,} and accumulative ECL spectroscopy. The ECL occurs at 724 nm by three distinct{,} voltage-dependent mechanisms of light emission.}, + Author = {Hesari, Mahdi and Barbon, Stephanie M. and Staroverov, Viktor N. and Ding, Zhifeng and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:30:14 +0000}, + Date-Modified = {2016-05-27 09:30:18 +0000}, + Doi = {10.1039/C4CC10038G}, + Issue = {18}, + Journal = {Chem. Commun.}, + Pages = {3766-3769}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient electrochemiluminescence of a readily accessible boron difluoride formazanate dye}, + Url = {http://dx.doi.org/10.1039/C4CC10038G}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC10038G}} + +@article{Bar15c, + Abstract = {One of the most common strategies for the production of molecular materials with optical properties in the far-red/near-IR regions of the electromagnetic spectrum is their incorporation into dimeric architectures. In this paper{,} we describe the synthesis and characterization (1H{,} 11B{,} 13C and 19F NMR spectroscopy{,} IR and UV-vis absorption and emission spectroscopy{,} mass spectrometry and X-ray crystallography) of the first examples of boron difluoride (BF2) formazanate dimers. Specifically{,} the properties of meta- and para-substituted benzene-bridged dimers p-10 and m-10 were compared to closely related boron difluoride triphenyl formazanate complex 11 in order to assess the effect of electronic conjugation and cross conjugation on their light absorption/emission and electrochemical properties. While the properties of cross-conjugated dimer m-10 did not differ significantly from those of monomer 11{,} conjugated dimer p-10 exhibited red-shifted absorption and emission maxima and was easier to reduce electrochemically to its bis radical anion and bis dianion form compared to monomer 11. Both dimers are weakly emissive in the far-red/near-IR and exhibited large Stokes shifts (>110 nm{,} 3318 cm-1). Unlike a closely related para-substituted benzene-bridged boron dipyrromethene (BODIPY) dimer{,} the emission quantum yields measured for the BF2 formazanate dimers exceeded those observed for monomeric analogues.}, + Author = {Barbon, Stephanie M. and Price, Jacquelyn T. and Yogarajah, Umesh and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:29:20 +0000}, + Date-Modified = {2016-05-27 09:29:31 +0000}, + Doi = {10.1039/C5RA09505K}, + Issue = {69}, + Journal = {RSC Adv.}, + Pages = {56316--56324}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and characterization of conjugated/cross-conjugated benzene-bridged boron difluoride formazanate dimers}, + Url = {http://dx.doi.org/10.1039/C5RA09505K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA09505K}} + +@article{Bar14d, + Author = {Stephanie M. Barbon and Jacquelyn T. Price and Pauline A. Reinkeluers and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:28:21 +0000}, + Date-Modified = {2016-06-03 06:05:38 +0000}, + Doi = {10.1021/ic5016912}, + Eprint = {http://dx.doi.org/10.1021/ic5016912}, + Journal = {Inorg. Chem.}, + Pages = {10585--10593}, + Title = {Substituent-Dependent Optical and Electrochemical Properties of Triarylformazanate Boron Difluoride Complexes}, + Url = {http://dx.doi.org/10.1021/ic5016912}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic5016912}} + +@article{Bar14c, + Author = {Barbon, Stephanie M. and Reinkeluers, Pauline A. and Price, Jacquelyn T. and Staroverov, Viktor N. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:26:26 +0000}, + Date-Modified = {2016-05-27 09:35:37 +0000}, + Doi = {10.1002/chem.201404297}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, density functional calculations, electrochemistry, emission spectroscopy, X-ray diffraction}, + Pages = {11340--11344}, + Publisher = {WILEY-VCH Verlag}, + Title = {Structurally Tunable 3-Cyanoformazanate Boron Difluoride Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201404297}, + Volume = {20}, + Year = {2014}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201404297}} + +@article{Bar15b, + Author = {Stephanie M. Barbon and Viktor N. Staroverov and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:23:54 +0000}, + Date-Modified = {2016-06-03 06:05:33 +0000}, + Doi = {10.1021/acs.joc.5b00620}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Journal = {J. Org. Chem.}, + Pages = {5226--5235}, + Title = {Effect of Extended Ï€ Conjugation on the Spectroscopic and Electrochemical Properties of Boron Difluoride Formazanate Complexes}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00620}} + +@article{Cha14f, + Abstract = {Mono(formazanate) boron difluoride complexes (LBF2){,} which show remarkably facile and reversible ligand-based redox-chemistry{,} were synthesized by transmetallation of bis(formazanate) zinc complexes with boron trifluoride. The one-electron reduction product [LBF2]-[Cp2Co]+ and a key intermediate for the transmetallation reaction{,} the six-coordinate zinc complex (L(BF3))2Zn were isolated and fully characterized.}, + Author = {Chang, M.-C. and Otten, E.}, + Date-Added = {2016-05-27 08:59:58 +0000}, + Date-Modified = {2016-05-27 09:00:13 +0000}, + Doi = {10.1039/C4CC03244F}, + Issue = {56}, + Journal = {Chem. Commun.}, + Pages = {7431--7433}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands}, + Url = {http://dx.doi.org/10.1039/C4CC03244F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC03244F}} + +@article{Tam14, + Author = {Ingrid-Suzy Tamgho and Abed Hasheminasab and James T. Engle and Victor N. Nemykin and Christopher J. Ziegler}, + Date-Added = {2016-05-27 08:57:55 +0000}, + Date-Modified = {2016-05-27 09:35:02 +0000}, + Doi = {10.1021/ja502477a}, + Eprint = {http://dx.doi.org/10.1021/ja502477a}, + Journal = {J. Am. Chem. Soc.}, + Pages = {5623--5626}, + Title = {A New Highly Fluorescent and Symmetric Pyrrole--BF2 Chromophore: BOPHY}, + Url = {http://dx.doi.org/10.1021/ja502477a}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja502477a}} + +@article{Cha16, + Abstract = {The synthesis of a series of (formazanate)boron difluorides and their 1-electron reduction products is described. The neutral compounds are fluorescent with large Stokes shifts. DFT calculations suggest that a large structural reorganization accompanies photoexictation and accounts for the large Stokes shift. Reduction of the neutral boron difluorides occurs at the ligand and generates the corresponding radical anions. These complexes are non-fluorescent{,} allowing switching of the emission by changing the ligand oxidation state.}, + Author = {Chang, M.-C. and Chantzis, A. and Jacquemin, D. and Otten, E.}, + Date-Added = {2016-05-27 08:36:03 +0000}, + Date-Modified = {2016-06-07 18:17:30 +0000}, + Doi = {10.1039/C6DT01226D}, + Journal = {Dalton Trans.}, + Pages = {9477--9484}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts}, + Url = {http://dx.doi.org/10.1039/C6DT01226D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6DT01226D}} + +@article{Ge16, + Abstract = {Azadipyrromethenes were first described over 70 years ago as blue pigments{,} but now are rapidly emerging as a compound class with highly desirable near infrared photophysical properties. Since the turn of the century several routes to azadipyrromethenes have been developed and numerous post-synthesis derivatizations have allowed for their exploitation in both biological and material sciences. The relative ease of access to specifically designed derivatives is now allowing their use in multiple technological formats from real-time fluorescence imaging{,} to solar energy materials{,} to optoelectronic devices and many more. In this review we have highlighted the synthetic component of this story as it is the ability to generate the designer azadipyrromethene that opens the door to exciting applications.}, + Author = {Ge, Yuan and O{'}Shea, Donal F.}, + Date-Added = {2016-05-27 08:22:24 +0000}, + Date-Modified = {2016-10-06 12:40:23 +0000}, + Doi = {10.1039/C6CS00200E}, + Journal = {Chem. Soc. Rev.}, + Pages = {3846--3864}, + Publisher = {The Royal Society of Chemistry}, + Title = {Azadipyrromethenes: from traditional dye chemistry to leading edge applications}, + Url = {http://dx.doi.org/10.1039/C6CS00200E}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CS00200E}} + +@article{Pre16, + Author = {Presti, Davide and Labat, Fr{\'e}d{\'e}ric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Cristina Menziani, Maria and Adamo, Carlo}, + Date-Added = {2016-05-03 19:43:46 +0000}, + Date-Modified = {2016-05-03 19:43:46 +0000}, + Doi = {10.1002/jcc.24282}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {DFT, TD-DFT, molecular crystals, ONIOM QM/QM', photophysics}, + Number = {9}, + Pages = {861--870}, + Title = {Modeling Emission Features of Salicylidene Aniline Molecular Crystals: A QM/QM' Approach}, + Url = {http://dx.doi.org/10.1002/jcc.24282}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24282}} + +@article{Reb16, + Author = {Rebolini, Elisa and Toulouse, Julien}, + Date-Added = {2016-04-22 10:51:36 +0000}, + Date-Modified = {2017-01-18 03:19:49 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4943003}, + Eid = 094107, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094107}, + Title = {Range-Separated Time-Dependent Density-Functional Theory With a Frequency-Dependent Second-Order Bethe-Salpeter Correlation Kernel}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4943003}} + +@article{Hro10, + Author = {Peter Hrob{\'a}rik and Ivica Sigmundov{\'a} and Pavol Zahradn{\'\i}k and Peter Kas{\'a}k and Vladimir Arion and Edith Franz and Koen Clays}, + Date-Added = {2016-03-24 10:23:34 +0000}, + Date-Modified = {2016-03-24 10:23:46 +0000}, + Doi = {10.1021/jp108623d}, + Eprint = {http://dx.doi.org/10.1021/jp108623d}, + Journal = {J. Phys. Chem. C}, + Number = {50}, + Pages = {22289--22302}, + Title = {Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?}, + Url = {http://dx.doi.org/10.1021/jp108623d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp108623d}} + +@article{Cap13, + Abstract = {Abstract The coupled cluster \{CC2\} method has been employed for the computation of dipole moments and static first order hyperpolarizability of a large size push--pull molecule with an extended Ï€ electron system. The results are critically compared with the outcomes of electro-optical absorption measurements. \{CC2\} ground and excited state dipole moments are slightly overestimated with respect to the experimental ones, but their differences are well reproduced; good agreement has also been found for absorption wavelengths. Sum of state computations of the static first hyperpolarizability highlight the importance of at least two excited states. }, + Author = {Amedeo Capobianco and Roberto Centore and Sandra Fusco and Andrea Peluso}, + Date-Added = {2016-03-24 09:02:51 +0000}, + Date-Modified = {2016-03-24 09:03:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {126--129}, + Title = {Electro-optical properties from \{CC2\} Calculations: A comparison between theoretical and experimental results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Volume = {580}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}} + +@article{Eri13, + Author = {Janus J. Eriksen and Stephan P.A. Sauer and Kurt V. Mikkelsen and Ove Christiansen and Hans J{\o}rgen Aa. Jensen and Jacob Kongsted}, + Date-Added = {2016-03-24 08:53:26 +0000}, + Date-Modified = {2016-03-24 08:53:36 +0000}, + Doi = {10.1080/00268976.2013.793841}, + Eprint = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Journal = {Mol. Phys.}, + Number = {9-11}, + Pages = {1235--1248}, + Title = {Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline}, + Url = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Volume = {111}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2013.793841}} + +@article{Amo02, + Abstract = {A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state \{DFT\} calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used. }, + Author = {Roger D Amos}, + Date-Added = {2016-03-24 08:50:10 +0000}, + Date-Modified = {2016-03-24 08:50:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5--6}, + Pages = {612--615}, + Title = {Dipole moments in excited state \{DFT\} calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Volume = {364}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}} + +@article{Bur02, + Abstract = {Excited states of furan and pyrrole were studied by time-dependent density functional theory. The effect of basis set and density functional on the vertical excitation energies was investigated. Energy gradients and dipole moments were evaluated analytically. Stationary points on the lowest excited states were determined. Harmonic frequencies and (v′=0â†v=0) excitation energies were evaluated. Many of the results agree well with the experimental values available as well as most recent theoretical ab initio values, but there remain discrepancies in the valence states. The dipole moments of many excited states show a large variation with the basis set and functional; this is due to the fact that the states have an extremely large polarisability. }, + Author = {Rudolf Burcl and Roger D. Amos and Nicholas C. Handy}, + Date-Added = {2016-03-24 08:43:02 +0000}, + Date-Modified = {2016-03-24 08:43:15 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(02)00122-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--2}, + Pages = {8--18}, + Title = {Study of excited states of furan and pyrrole by time-dependent density functional theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Volume = {355}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(02)00122-7}} + +@article{Bed13, + Abstract = {Abstract In this Letter, we report on the performance of density functionals in computing ( Ï€ , Ï€ ∗ ) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The \{CC2\} coupled-cluster model and a large, property-oriented basis set are used to determine the reference values. The preliminary results of calculations of geometric derivatives of dipole moment difference, between the ( Ï€ , Ï€ ∗ ) excited state and the ground state, are also presented. }, + Author = {Joanna Bednarska and Agnieszka Roztoczy{\'n}ska and Wojciech Bartkowiak and Robert Zale{\'s}ny}, + Date-Added = {2016-03-24 08:31:58 +0000}, + Date-Modified = {2016-03-24 08:32:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {58--62}, + Title = {Comparative assessment of density functionals for excited-state dipole moments}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Volume = {584}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}} + +@article{Osm15, + Author = {Borys Osmialowski and Anna Zakrzewska and Beata Jedrzejewska and Anna Grabarz and Robert Zalesny and Wojciech Bartkowiak and Erkki Kolehmainen}, + Date-Added = {2016-03-16 13:10:58 +0000}, + Date-Modified = {2016-04-13 11:46:57 +0000}, + Doi = {10.1021/jo502244j}, + Eprint = {http://dx.doi.org/10.1021/jo502244j}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {2072--2080}, + Title = {Influence of Substituent and Benzoannulation on Photophysical Properties of 1-Benzoylmethyleneisoquinoline Difluoroborates}, + Url = {http://dx.doi.org/10.1021/jo502244j}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502244j}} + +@article{Pad16, + Abstract = {Solid state emitters based on excited state intramolecular proton transfer (ESIPT) have been attracting considerable interest since the past few years in the field of optoelectronic devices because of their desirable unique photophysical properties. The photophysical properties of the solid state ESIPT fluorophores determine their possible applicability in functional materials. Less fluorescence quantum efficiencies and short fluorescence lifetime in the solid state are the shortcomings of the existing ESIPT solid state emitters. Designing of ESIPT chromophores with high fluorescence quantum efficiencies and a long fluorescence lifetime in the solid state is a challenging issue because of the unclear mechanism of the solid state emitters in the excited state. Reported design strategies{,} detailed photophysical properties{,} and their applications will help in assisting researchers to overcome existing challenges in designing novel solid state ESIPT fluorophores for promising applications. This review highlights recently developed solid state ESIPT emitters with focus on molecular design strategies and their photophysical properties{,} reported in the last five years.}, + Author = {Padalkar, Vikas S. and Seki, Shu}, + Date-Added = {2016-02-19 09:34:02 +0000}, + Date-Modified = {2016-02-19 09:34:07 +0000}, + Doi = {10.1039/C5CS00543D}, + Issue = {1}, + Journal = {Chem. Soc. Rev.}, + Pages = {169-202}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters}, + Url = {http://dx.doi.org/10.1039/C5CS00543D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00543D}} + +@misc{zzz-esipt-3, + Date-Added = {2016-02-19 09:28:16 +0000}, + Date-Modified = {2016-02-19 09:28:16 +0000}, + Note = {Note that in the specific case selected, the relative energies of the tautomers on the excited-state surfaces are reversed by applying ADC(2) corrections.}} + +@article{Kni15, + Author = {S. Knippenberg and M. V. Bohnwagner and P. H. P. Harbach and A. Dreuw}, + Date-Added = {2016-01-22 06:53:57 +0000}, + Date-Modified = {2016-01-22 06:54:09 +0000}, + Doi = {10.1021/acs.jpca.5b00637}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Journal = {J. Phys. Chem. A}, + Number = {8}, + Pages = {1323--1331}, + Title = {Strong Electronic Coupling Dominates the Absorption and Fluorescence Spectra of Covalently Bound BisBODIPYs}, + Url = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.5b00637}} + +@article{Cha13d, + Abstract = {Abstract A series of substituted 2-hydroxysalicylidine benzohydrazides were converted into their phenyl-boron complexes in good yields upon reaction with phenylboronic acid. All new compounds were characterized by NMR, UV, IR, spectroscopy and mass spectrometry. The X-ray structures of two complexes demonstrate that the boron atoms adopt a tetrahedral geometry. The 11B \{NMR\} chemical shifts of the boron atom in the complexes are also consistent with the presence of tetracoordinate boron centres. The photophysical properties of the free benzohydrazide ligands and their boron complexes have been determined and display quantum yields below 1% with lifetimes in the range 10−10--10−11 s. }, + Author = {Rodrigo Chan-Navarro and V{\'\i}ctor M. Jim{\'e}nez-P{\'e}rez and Blanca M. Mu{\~n}oz-Flores and H.V. Rasika Dias and Ivana Moggio and Eduardo Arias and Gabriel Ramos-Ort{\'\i}z and Rosa Santillan and Concepci{\'o}n Garc{\'\i}a and Maria Eugenia Ochoa and Muhammed Yousufuddin and Noemi Waksman}, + Date-Added = {2016-01-21 08:26:00 +0000}, + Date-Modified = {2016-01-21 08:51:59 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Organic materials}, + Number = {3}, + Pages = {1036--1043}, + Title = {Luminescent Organoboron Compounds Derived from Salicylidenebenzohydrazide: Synthesis, Characterization, Structure, and Photophysical Properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}} + +@article{Sin10c, + Abstract = {Photon upconversion, the process wherein light of long wavelength is frequency converted to photons of higher energy, is readily achieved at low incident power through sensitized triplet--triplet annihilation (TTA) in various chromophore combinations spanning the \{UV\} to the near-IR. This emerging wavelength-shifting technology truly represents a viable route towards converting low energy terrestrial solar photons into light adequate to drive electron transfer in operational photovoltaics. Generalized molecular design constraints, all operational examples reported to date, and measurement techniques applied to these low power nonlinear processes are reviewed in this contribution. In many instances, direct visualization of this phenomenon is presented in solution and within various polymeric host materials. }, + Author = {Tanya N. Singh-Rachford and Felix N. Castellano}, + Date-Added = {2016-01-15 10:07:01 +0000}, + Date-Modified = {2017-01-18 03:04:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}, + Issn = {0010-8545}, + Journal = {Coord. Chem. Rev.}, + Keywords = {Solid-state upconversion}, + Number = {21--22}, + Pages = {2560--2573}, + Title = {Photon Upconversion Based on Sensitized Triplet--Triplet Annihilation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Volume = {254}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}} + +@article{Uoy12, + Author = {Uoyama, H. and Goushi, K. and Shizu, K. and Nomura, H. and Adachi, C.}, + Date-Added = {2016-01-14 18:54:39 +0000}, + Date-Modified = {2016-01-14 18:56:39 +0000}, + Journal = {Nature}, + Pages = {234--238}, + Title = {Highly Efficient Organic Light-Emitting Diodes from Delayed Fluorescence}, + Volume = {492}, + Year = {2012}} + +@article{Mon13b, + Abstract = {Herein we demonstrate for the first time that a boron promoted one-pot assembly reaction may be used to discover novel enzyme inhibitors. Inhibitors for HNE were simply assembled in excellent yields{,} high diastereoselectivities and IC50 up to 1.10 [small mu ]M{,} based on components like salicylaldehyde{,} aryl boronic acids and amino acids. The combination of synthetic{,} biochemical{,} analytical and theoretical studies allowed the identification of the 4-methoxy or the 4-diethyl amino substituent of the salicylaldehyde as the most important recognition moiety and the imine alkylation{,} lactone ring opening as key events in the mechanism of inhibition.}, + Author = {Montalbano, Francesco and Cal, Pedro M. S. D. and Carvalho, Marta A. B. R. and Goncalves, Lidia M. and Lucas, Susana D. and Guedes, Rita C. and Veiros, Luis F. and Moreira, Rui and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 13:09:01 +0000}, + Date-Modified = {2016-01-14 14:16:18 +0000}, + Doi = {10.1039/C3OB40614H}, + Issue = {27}, + Journal = {Org. Biomol. Chem.}, + Pages = {4465--4472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction}, + Url = {http://dx.doi.org/10.1039/C3OB40614H}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB40614H}} + +@article{San16, + Author = {Santos, F{\'a}bio M. F. and Rosa, Jo{\~a}o N. and Candeias, Nuno R. and Carvalho, C{\'a}tia Parente and Matos, Ana I. and Ventura, Ana E. and Florindo, Helena F. and Silva, Liana C. and Pischel, Uwe and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 12:46:27 +0000}, + Date-Modified = {2016-03-16 13:08:31 +0000}, + Doi = {10.1002/chem.201503943}, + Journal = {Chem. Eur. J.}, + Pages = {1631--1637}, + Title = {A Three-Component Assembly Promoted by Boronic Acids Delivers a Modular Fluorophore Platform (BASHY Dyes)}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201503943}} + +@article{Jia14b, + Author = {Lijuan Jiao and Yayang Wu and Sufan Wang and Xiaoke Hu and Ping Zhang and Changjiang Yu and Kebing Cong and Qianli Meng and Erhong Hao and M. Gra{\c c}a H. Vicente}, + Date-Added = {2016-01-09 18:19:45 +0000}, + Date-Modified = {2016-01-09 18:20:02 +0000}, + Doi = {10.1021/jo402160b}, + Eprint = {http://dx.doi.org/10.1021/jo402160b}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1830--1835}, + Title = {Accessing Near-Infrared-Absorbing BF2-Azadipyrromethenes via a Push--Pull Effect}, + Url = {http://dx.doi.org/10.1021/jo402160b}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo402160b}} + +@article{Ble15, + Author = {Bl\'eger, David and Hecht, Stefan}, + Date-Added = {2016-01-05 15:13:29 +0000}, + Date-Modified = {2016-01-05 15:24:19 +0000}, + Doi = {10.1002/anie.201500628}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {optical control, photochromism, photoswitches, stimuli-responsive systems, visible light}, + Number = {39}, + Pages = {11338--11349}, + Publisher = {WILEY-VCH Verlag}, + Title = {Visible-Light-Activated Molecular Switches}, + Url = {http://dx.doi.org/10.1002/anie.201500628}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201500628}} + +@article{Sin15, + Author = {Sukhdeep Singh and Karin Friedel and Marcel Himmerlich and Yong Lei and Gregor Schlingloff and Andreas Schober}, + Date-Added = {2016-01-05 15:11:55 +0000}, + Date-Modified = {2016-01-05 15:12:10 +0000}, + Doi = {10.1021/acsmacrolett.5b00653}, + Eprint = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Journal = {ACS Macro Lett.}, + Number = {11}, + Pages = {1273--1277}, + Title = {Spatiotemporal Photopatterning on Polycarbonate Surface through Visible Light Responsive Polymer Bound DASA Compounds}, + Url = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Volume = {4}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}} + +@article{Hel14b, + Author = {Sameh Helmy and Saemi Oh and Frank A. Leibfarth and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:01:38 +0000}, + Date-Modified = {2016-01-05 15:24:35 +0000}, + Doi = {10.1021/jo502206g}, + Eprint = {http://dx.doi.org/10.1021/jo502206g}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11316--11329}, + Title = {Design and Synthesis of Donor--Acceptor Stenhouse Adducts: A Visible Light Photoswitch Derived from Furfural}, + Url = {http://dx.doi.org/10.1021/jo502206g}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502206g}} + +@article{Hel14, + Author = {Sameh Helmy and Frank A. Leibfarth and Saemi Oh and Justin E. Poelma and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:00:07 +0000}, + Date-Modified = {2016-01-05 15:24:38 +0000}, + Doi = {10.1021/ja503016b}, + Eprint = {http://dx.doi.org/10.1021/ja503016b}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {8169--8172}, + Title = {Photoswitching Using Visible Light: A New Class of Organic Photochromic Molecules}, + Url = {http://dx.doi.org/10.1021/ja503016b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503016b}} + +@article{Ban12, + Author = {Bandara, H. M. Dhammika and Burdette, Shawn C.}, + Date-Added = {2016-01-05 14:06:35 +0000}, + Date-Modified = {2016-01-05 14:06:43 +0000}, + Doi = {10.1039/C1CS15179G}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {1809--1825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoisomerization in different classes of azobenzene}, + Url = {http://dx.doi.org/10.1039/C1CS15179G}, + Volume = {41}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CS15179G}} + +@incollection{Rau03, + Address = {San Diego}, + Author = {Hermann Rau}, + Booktitle = {Photoreactive Organic Thin Films}, + Date-Added = {2016-01-05 14:06:15 +0000}, + Date-Modified = {2016-01-05 15:22:56 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}, + Editor = {Knoll, Zouheir SekkatWolfgang}, + Isbn = {978-0-12-635490-4}, + Pages = {3 - 47}, + Publisher = {Academic Press}, + Title = {Photoisomerization of Azobenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}} + +@article{Ber62, + Author = {Berman, Elliot}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 14:00:07 +0000}, + Doi = {10.1021/j100817a512}, + Eprint = {http://dx.doi.org/10.1021/j100817a512}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2275--2275}, + Title = {Photochromic Spiropyrans}, + Url = {http://dx.doi.org/10.1021/j100817a512}, + Volume = {66}, + Year = {1962}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100817a512}} + +@article{Ber00, + Author = {Berkovic, Garry and Krongauz, Valeri and Weiss, Victor}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 13:59:37 +0000}, + Doi = {10.1021/cr9800715}, + Eprint = {http://dx.doi.org/10.1021/cr9800715}, + Journal = {Chem. Rev.}, + Number = {5}, + Pages = {1741-1754}, + Title = {Spiropyrans and Spirooxazines for Memories and Switches}, + Url = {http://dx.doi.org/10.1021/cr9800715}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr9800715}} + +@book{Iri13, + Date-Added = {2016-01-05 12:47:30 +0000}, + Date-Modified = {2016-01-05 12:48:30 +0000}, + Editor = {Irie, Masahiro and Yokoyama, Yasushi and Seki, Takahiro}, + Publisher = {Springer Japan}, + Title = {New Frontiers in Photochromism}, + Year = {2013}} + +@article{Jia12d, + Author = {Jiao, Lijuan and Wu, Yayang and Ding, Yin and Wang, Sufan and Zhang, Ping and Yu, Changjiang and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2015-12-27 07:36:21 +0000}, + Date-Modified = {2015-12-27 07:36:38 +0000}, + Doi = {10.1002/asia.201301362}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPY, N ligands, dyes/pigments, fluorescence, heterocycles}, + Number = {3}, + Pages = {805--810}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Aza-Dipyrromethene Boron Difluorides (Aza-BODIPYs) with High Fluorescent Quantum Yields}, + Url = {http://dx.doi.org/10.1002/asia.201301362}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201301362}} + +@article{Ada12, + Author = {Adarsh, Nagappanpillai and Shanmugasundaram, Madhesh and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2015-12-20 07:43:58 +0000}, + Date-Modified = {2015-12-20 07:44:39 +0000}, + Journal = {Chem. Eur. J.}, + Number = {40}, + Pages = {1521-3765}, + Title = {Aza-BODIPY Derivatives: Enhanced Quantum Yields of Triplet Excited States and the Generation of Singlet Oxygen and their Role as Facile Sustainable Photooxygenation Catalysts}, + Volume = {18}, + Year = {2012}} + +@article{Ott73, + Author = {Otterstedt, J. E. A.}, + Date-Added = {2015-12-07 13:28:46 +0000}, + Date-Modified = {2015-12-07 13:29:28 +0000}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5716--5725}, + Title = {Photostability and molecular structure}, + Volume = {58}, + Year = {1973}} + +@article{Wel56, + Author = {Weller, A.}, + Date-Added = {2015-12-07 13:26:46 +0000}, + Date-Modified = {2015-12-07 13:30:59 +0000}, + Journal = {Z.Elektrochem.}, + Pages = {1144--1147}, + Volume = {60}, + Year = {1956}} + +@article{Suz14, + Author = {Suzuki, Naoya and Fukazawa, Aiko and Nagura, Kazuhiko and Saito, Shohei and Kitoh-Nishioka, Hirotaka and Yokogawa, Daisuke and Irle, Stephan and Yamaguchi, Shigehiro}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2018-03-13 13:43:59 +0000}, + Doi = {10.1002/anie.201404867}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, ESIPT, fluorescence, hydrogen bonds, Ï€ conjugation}, + Number = {31}, + Pages = {8231--8235}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence}, + Url = {http://dx.doi.org/10.1002/anie.201404867}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201404867}} + +@article{Zha15, + Author = {Zhang, Wei and Yan, Yongli and Gu, Jianmin and Yao, Jiannian and Zhao, Yong Sheng}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2015-12-03 07:30:21 +0000}, + Doi = {10.1002/anie.201502684}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {excited-state intramolecular proton transfer, laser switch, nanophotonics, organic nanowire, nanowire laser}, + Number = {24}, + Pages = {7125--7129}, + Publisher = {WILEY-VCH Verlag}, + Title = {Low-Threshold Wavelength-Switchable Organic Nanowire Lasers Based on Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/anie.201502684}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201502684}} + +@article{Jan14, + Author = {Jankowska, Joanna and Rode, Micha? F. and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:28:19 +0000}, + Date-Modified = {2015-12-03 07:28:24 +0000}, + Doi = {10.1002/cphc.201301205}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, conical intersection, molecular photoswitch, proton transfer, schiff bases}, + Number = {8}, + Pages = {1643--1652}, + Publisher = {WILEY-VCH Verlag}, + Title = {Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives}, + Url = {http://dx.doi.org/10.1002/cphc.201301205}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201301205}} + +@article{Jan15, + Abstract = {In this letter{,} we propose a novel{,} ultrafast{,} efficient molecular switch whose switching mechanism involves the electric field-driven intramolecular proton transfer. By means of ab initio quantum chemical calculations and on-the-fly dynamics simulations{,} we examine the switching performance of an isolated salicylidene aniline molecule and analyze the perspectives of its possible use as an electric field-controlled molecular electronics unit.}, + Author = {Jankowska, Joanna and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:25:54 +0000}, + Date-Modified = {2015-12-03 07:25:57 +0000}, + Doi = {10.1039/C5CP00686D}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14484-14488}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline}, + Url = {http://dx.doi.org/10.1039/C5CP00686D}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00686D}} + +@article{Dou94, + Abstract = {The spectral parameters of the fluorescence emission, produced during the photoinduced intramolecular transfer of a proton (or hydrogen atom) in derivatives of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole, were studied in several solvents at room temperature. In dry, non-polar solvents,only a single fluorescence band is observed, in the blue---green range, and is attributed to the tautomer produced by the shift of a hydrogen atom along the intramolecular hydrogen bond joining the phenolic oxygen and the imino N atom. In weak hydrogen-bonding solvents an additional UV (approximately 350 nm) band can be detected in both families of dyes. This is due to a small fraction of ground state open-enol form, which does not yield the excited state phototautomerization because the intramolecular hydrogen bond is missing. Several chromophores described here present good properties as ``proton transfer'' lasers, when pumped with pulses from an XeCl (308 nm) laser, e.g. the compound 4,5-dimethyl-2-(2'-hydroxyphenyl)imidazole, which shows an energy efficiency of 12%. The synthetic and anlytical details of all the dyes studied are described.}, + Author = {A. Douhal and F. Amat-Guerri and M.P. Lillo and A.U. Acu{\~n}a}, + Date-Added = {2015-12-03 06:41:44 +0000}, + Date-Modified = {2015-12-03 06:42:02 +0000}, + Doi = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Number = {2}, + Pages = {127--138}, + Title = {Proton transfer spectroscopy of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Volume = {78}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}} + +@article{Vaz08, + Author = {Vazquez, Sonia Rios and Rodriguez, M. Carmen Ruos and Mosquera, Manuel and Rodriguez-Prieto, Flor}, + Date-Added = {2015-12-03 06:39:52 +0000}, + Date-Modified = {2015-12-03 06:45:17 +0000}, + Doi = {10.1021/jp076634a}, + Eprint = {http://dx.doi.org/10.1021/jp076634a}, + Journal = {J. Phys. Chem. A}, + Number = {3}, + Pages = {376--387}, + Title = {Rotamerism, Tautomerism, and Excited-State Intramolecular Proton Transfer in 2-(4`-N,N-Diethylamino-2`-hydroxyphenyl)benzimidazoles:  Novel Benzimidazoles Undergoing Excited-State Intramolecular Coupled Proton and Charge Transfer}, + Url = {http://dx.doi.org/10.1021/jp076634a}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp076634a}} + +@article{Chi13, + Author = {Francis A. S. Chipem and Govindarajan Krishnamoorthy}, + Date-Added = {2015-12-03 06:38:00 +0000}, + Date-Modified = {2015-12-03 06:38:10 +0000}, + Doi = {10.1021/jp405804c}, + Eprint = {http://dx.doi.org/10.1021/jp405804c}, + Journal = {J. Phys. Chem. B}, + Number = {45}, + Pages = {14079-14088}, + Title = {Temperature Effect on Dual Fluorescence of 2-(2′-Hydroxyphenyl)benzimidazole and Its Nitrogen Substituted Analogues}, + Url = {http://dx.doi.org/10.1021/jp405804c}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp405804c}} + +@article{Als91, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2015-12-03 06:36:22 +0000}, + Date-Modified = {2015-12-04 13:30:12 +0000}, + Doi = {10.1021/j100178a043}, + Eprint = {http://dx.doi.org/10.1021/j100178a043}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {10503--10509}, + Title = {Keto-enol tautomerization of 2-(2'-hydroxyphenyl)benzoxazole and 2-(2'-hydroxy-4'-methylphenyl)benzoxazole in the triplet state: hydrogen tunneling and isotope effects. Transient absorption kinetics}, + Url = {http://dx.doi.org/10.1021/j100178a043}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100178a043}} + +@article{Ji15, + Author = {Shaomin Ji and Jie Ge and Daniel Escudero and Zhijia Wang and Jianzhang Zhao and Denis Jacquemin}, + Date-Added = {2015-11-17 12:47:09 +0000}, + Date-Modified = {2015-11-17 12:47:20 +0000}, + Doi = {10.1021/acs.joc.5b00691}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5958--5963}, + Title = {Molecular Structure--Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00691}} + +@article{Cys12, + Abstract = {The electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms of CIE XYZ and CIE Lab parameters was applied both to experimental and predicted spectra. It was found that the HSE03 method along with the 6-31G(d{,}p) basis set provides the most accurate color prediction{,} much better than other commonly used functionals such as B3LYP{,} CAM-B3LYP or PBE0. Besides{,} the influence of potential errors{,} introduced by theoretical predictions on color estimation{,} was examined for different wavelengths. The obtained results showed that color prediction is significantly dependent on the type of basis set and functional applied. The proposed methodology provides a simple{,} straightforward and more reliable way of theoretical protocols validation than just a comparison of experimental and estimated values of maximum absorbance wavelength.}, + Author = {Cysewski, Piotr and Jelinski, Tomasz and Przybylek, Maciej and Shyichuk, Aleksander}, + Date-Added = {2015-11-17 11:36:08 +0000}, + Date-Modified = {2015-11-17 11:36:12 +0000}, + Doi = {10.1039/C2NJ40327G}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {1836-1843}, + Publisher = {The Royal Society of Chemistry}, + Title = {Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol}, + Url = {http://dx.doi.org/10.1039/C2NJ40327G}, + Volume = {36}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2NJ40327G}} + +@book{Fer16, + Date-Added = {2015-11-10 16:22:16 +0000}, + Date-Modified = {2015-11-10 16:23:43 +0000}, + Editor = {Ferr\'e, N. and Filatov, M. and Huix-Rotllant, M.}, + Publisher = {Springer}, + Series = {Topics Curr. Chem.}, + Title = {Density-Functional Methods for Excited States}, + Volume = {368}, + Year = {2016}} + +@article{Men15b, + Author = {Mennucci, Benedetta}, + Date-Added = {2015-11-10 15:01:37 +0000}, + Date-Modified = {2015-11-10 15:01:51 +0000}, + Doi = {10.1002/qua.24889}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {quantum mechanical/molecular mechanics, polarizable continuum model, continuum solvation models, dispersion, solvation dynamics}, + Number = {18}, + Pages = {1202--1208}, + Title = {Modeling absorption and fluorescence solvatochromism with QM/Classical approaches}, + Url = {http://dx.doi.org/10.1002/qua.24889}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24889}} + +@article{Liu13b, + Abstract = {Special attention has been paid to understanding the structural effect on electronic structure and absorption spectra for an extensive series of functionalized aza-BODIPY molecules. We have employed the quadratic response theory as well as a sum-over-states approach involving few intermediate states to calculate the two-photon cross section ([small delta]max). The results suggest that chemical modifications on the aza-BODIPY core and peripheral moieties using various substituents can finely tune their linear and nonlinear optical properties. Therefore{,} some new fluorophores absorbing in the near infrared region and featuring considerably high [small delta]max at telecommunication wavelengths are proposed{,} which are excellent candidates for nonlinear transmission and fluorescent labeling materials. The investigation contributes a useful starting point for further design of more effective aza-BODIPY dyes and can be valuable as a foundation for future experimental research and development.}, + Author = {Liu, Xiaoting and Zhang, Jilong and Li, Kai and Sun, Xiaobo and Wu, Zhijian and Ren, Aimin and Feng, Jikang}, + Date-Added = {2015-11-01 15:41:22 +0000}, + Date-Modified = {2015-11-01 15:41:39 +0000}, + Doi = {10.1039/C3CP44435J}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4666-4676}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study}, + Url = {http://dx.doi.org/10.1039/C3CP44435J}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP44435J}} + +@article{Sch15, + Abstract = {A new class of pH-sensitive indicator dyes for optical carbon dioxide sensors based on di-OH-aza-BODIPYs is presented. These colorimetric indicators show absorption maxima in the near infrared range ([small lambda]max 670-700 nm for the neutral form{,} [small lambda]max 725-760 nm for the mono-anionic form{,} [small lambda]max 785-830 nm for the di-anionic form){,} high molar absorption coefficients of up to 77 000 M-1 cm-1 and unmatched photostability. Depending on the electron-withdrawing or electron-donating effect of the substituents the pKa values are tunable (8.7-10.7). Therefore{,} optical carbon dioxide sensors based on the presented dyes cover diverse dynamic ranges (0.007-2 kPa; 0.18-20 kPa and 0.2-100 kPa){,} which enables different applications varying from marine science and environmental monitoring to food packaging. The sensors are outstandingly photostable in the absence and presence of carbon dioxide and can be read out via absorption or via the luminescence-based ratiometric scheme using the absorption-modulated inner-filter effect. Monitoring of the carbon dioxide production/consumption of a Hebe plant is demonstrated.}, + Author = {Schutting, Susanne and Jokic, Tijana and Strobl, Martin and Borisov, Sergey M. and Beer, Dirk de and Klimant, Ingo}, + Date-Added = {2015-11-01 15:39:12 +0000}, + Date-Modified = {2015-11-01 15:39:20 +0000}, + Doi = {10.1039/C5TC00346F}, + Issue = {21}, + Journal = {J. Mater. Chem. C}, + Pages = {5474--5483}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR optical carbon dioxide sensors based on highly photostable dihydroxy-aza-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C5TC00346F}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5TC00346F}} + +@article{Dia14, + Author = {Alejandro D{\'\i}az-Moscoso and Edward Emond and David L. Hughes and Graham J. Tizzard and Simon J. Coles and Andrew N. Cammidge}, + Date-Added = {2015-11-01 15:19:41 +0000}, + Date-Modified = {2015-11-01 15:20:01 +0000}, + Doi = {10.1021/jo501863t}, + Eprint = {http://dx.doi.org/10.1021/jo501863t}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {8932--8936}, + Title = {Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives}, + Url = {http://dx.doi.org/10.1021/jo501863t}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501863t}} + +@article{Kuc12, + Abstract = {In this work, aza-boron-dipyrromethene (aza-BODIPY) compounds containing methoxy and hydroxy groups were synthesized. The effects of substitution and intramolecular charge transfer on linear and nonlinear optical absorptions (especially two photon absorption) of these \{BODIPY\} derivatives were investigated. Drastic spectral changes of aza-BODIPY compounds containing hydroxy group were observed in linear absorption spectra depending on basicity of solution. New bands in linear absorption spectra of phenolate form of these compounds appeared bellow 500 nm and above 700 nm in \{THF\} solution. These findings were caused by occurrence of the intramolecular charge transfer state in the phenolate form. Ultrafast pump probe spectroscopy experiments revealed that phenolic form shows only bleaching signal around 600 nm. On the other hand, the phenolate form showed fast growing nonlinear absorption signals bellow 500 nm and above 700 nm regions in addition to the bleaching signal around 600 nm. Intramolecular charge transfer state occurs above 700 nm and the lifetime of this state is found on the order of ultrafast time scales. Since the excitation of the fluorescence experiments is at 600 nm there is no fluorescence signal due to the relaxation of the energy through intramolecular charge transfer state. Aza-BODIPY compounds containing methoxy group did not show any two photon absorption properties due to weak electron-donating strength of methoxy group while aza-BODIPY compounds containing hydroxyl showed two photon absorption properties in wide spectral range (1200--1450 nm). Our results also indicated that intramolecular charge transfer enhances two photon absorption properties. }, + Author = {Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Mustafa Hayvalı and Halil Yılmaz and Birhan U{\u g}uz and Ula{\c s} K{\"u}r{\"u}m and H. Gul Yaglioglu and Ayhan Elmali}, + Date-Added = {2015-11-01 15:07:39 +0000}, + Date-Modified = {2015-11-01 15:07:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Two-photon absorption technique}, + Pages = {24--29}, + Title = {Synthesis, optical properties and ultrafast dynamics of aza-boron-dipyrromethene compounds containing methoxy and hydroxy groups and two-photon absorption cross-section}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}} + +@article{Wu14b, + Author = {Wu, Dan and Cheung, Shane and Daly, Robin and Burke, Helen and Scanlan, Eoin M. and O'Shea, Donal F.}, + Date-Added = {2015-11-01 11:52:36 +0000}, + Date-Modified = {2015-11-01 11:52:48 +0000}, + Doi = {10.1002/ejoc.201402960}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Imaging agents, Fluorochromes, Confocal microscopy, Carbohydrates, Click chemistry}, + Number = {31}, + Pages = {6841--6845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Glycoconjugation of an Azido-BF2--Azadipyrromethene Near-Infrared Fluorochrome}, + Url = {http://dx.doi.org/10.1002/ejoc.201402960}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201402960}} + +@article{Wu13b, + Author = {Dan Wu and Donal F. O'Shea}, + Date-Added = {2015-11-01 11:34:35 +0000}, + Date-Modified = {2015-11-01 11:34:44 +0000}, + Doi = {10.1021/ol401434c}, + Eprint = {http://dx.doi.org/10.1021/ol401434c}, + Journal = {Org. Lett.}, + Number = {13}, + Pages = {3392-3395}, + Title = {Synthesis and Properties of BF2-3,3′-Dimethyldiarylazadipyrromethene Near-Infrared Fluorophores}, + Url = {http://dx.doi.org/10.1021/ol401434c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401434c}} + +@article{Kar15, + Abstract = {Abstract New aza-boron-dipyrromethene compounds containing bromine atoms at various positions were designed and synthesized to enhance the triplet state population and two photon absorption properties for applications such as two-photon photodynamic therapy, triplet--triplet annihilation up-conversion. Steady state fluorescence and ultrafast pump probe spectroscopy techniques revealed that only 2, 6 positions of aza-boron-dipyrromethene core contribute to triplet state population significantly. Density function theory calculations showed that when bromine atoms introduced to 2, 6 position of aza-boron-dipyrromethene core, singlet and triplet energy levels get closer therefore probability of intersystem crossing increases. Z-scan experiments at 800 nm wavelengths revealed considerably large (610 GM) two photon absorption cross section value with respect to literature for compounds showing intersystem crossing mechanism. The efficient intersystem crossing and enhanced two-photon absorption properties make the investigated aza-boron-dipyrromethene compounds good candidates for two-photon photodynamic therapy application. }, + Author = {Ahmet Karatay and M. Ceren Miser and Xiaoneng Cui and Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Halil Yılmaz and G{\"o}khan Sevin{\c c} and Elif Akh{\"u}seyin and Xueyan Wu and Mustafa Hayvali and H. Gul Yaglioglu and Jianzhang Zhao and Ayhan Elmali}, + Date-Added = {2015-10-30 13:49:13 +0000}, + Date-Modified = {2015-10-30 13:49:20 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Z-scan technique}, + Pages = {286 - 294}, + Title = {The effect of heavy atom to two photon absorption properties and intersystem crossing mechanism in aza-boron-dipyrromethene compounds}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Volume = {122}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}} + +@article{Liu14, + Abstract = {Abstract We present the design, synthesis, photophysical properties and application for sensing mercury ion, of a series of excellent near infrared fluorescent aza-boron-dipyrromethene (aza-BODIPY) dyes. The introduction of different aromatic substituents to the aza-BODIPY core induced red-shifted absorption and emission wavelengths due to the extension of the Ï€-system. In addition, ``turn-off'' fluorescence responses and solution color changes selectively toward mercury ion have also been realized. The Hg2+-induced fluorescence quenching may be assigned to the energy or electron transfer from emissive aza-BODIPY core to Hg2+. }, + Author = {Shujuan Liu and Zhengjian Shi and Wenjuan Xu and Huiran Yang and Na Xi and Xiangmei Liu and Qiang Zhao and Wei Huang}, + Date-Added = {2015-10-30 13:44:54 +0000}, + Date-Modified = {2015-10-30 13:45:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Sensing}, + Pages = {145--153}, + Title = {A class of wavelength-tunable near-infrared aza-BODIPY dyes and their application for sensing mercury ion}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Volume = {103}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}} + +@article{Jia12c, + Abstract = {\{NIR\} diaryl aza-borondipyrromethene dyes (C-aza-BODIPY) and dialkynyl aza-borondipyrromethene dyes (E-aza-BODIPY) were synthesized from difluoro aza-borondipyrromethene dyes (F-aza-BODIPY) in 45--83% yields. By X-ray analysis the N--B distances (1.603 and 1.606 {\AA}) in C-aza-BODIPY were found to be longer than the corresponding bond of C-BODIPY by 0.02--0.04 {\AA}. C-aza-BODIPYs display remarkable blue shifts and low fluorescence quantum yields, and E-aza-BODIPYs have moderate fluorescence quantum yields (0.16--0.29). C- and E-aza-BODIPYs display good stability in weak acidic and basic conditions. E-aza-BODIPY was dialytic and suitable to staining of living cells. }, + Author = {Xin-Dong Jiang and Yantao Fu and Tao Zhang and Weili Zhao}, + Date-Added = {2015-10-30 13:42:22 +0000}, + Date-Modified = {2015-10-30 13:42:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {pH}, + Number = {42}, + Pages = {5703--5706}, + Title = {Synthesis and properties of \{NIR\} aza-BODIPYs with aryl and alkynyl substituents on the boron center}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Volume = {53}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}} + +@article{Kum15, + Abstract = {Abstract Sterically crowded 1,2,3,5,6,7-hexaarylated azaBODIPYs were synthesized in 25--35% yields by coupling 1,3,5,7-tetraaryl azaBODIPYs with six different aryl boronic acids under Pd(0) coupling conditions. The moderate reaction yields were attributed to steric congestion caused by two additional aryl groups introduced at the tetraaryl azaBODIPY core. The compounds were characterized by HRMS, 1D and 2D \{NMR\} spectroscopic techniques. The 1H, 19F and 11B \{NMR\} studies of hexaarylated azaBODIPYs showed slight upfield shifts compared to tetraaryl azaBODIPY indicating the slight alteration of electronic properties of azaBODIPY core upon introduction of two additional aryl groups on tetrararyl azaBODIPY. The absorption and fluorescence bands of hexaarylated azaBODIPYs experienced 7--10 nm hypsochromic shifts compared to tetraaryl azaBODIPY. The hexaarylated azaBODIPYs are weakly fluorescent with significant reduction in quantum yields and singlet state lifetimes compared to tetraarylated azaBODIPY. }, + Author = {Sunit Kumar and Tamanna K. Khan and Mangalampalli Ravikanth}, + Date-Added = {2015-10-30 13:24:11 +0000}, + Date-Modified = {2015-10-30 13:42:07 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2015.07.074}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Redox properties and C--C coupling}, + Number = {40}, + Pages = {7608--7613}, + Title = {Synthesis and properties of hexaarylated AzaBODIPYs}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Volume = {71}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2015.07.074}} + +@misc{zzz-esipt-2, + Date-Added = {2015-10-30 12:55:57 +0000}, + Date-Modified = {2015-10-30 12:55:57 +0000}, + Note = {The somehow large differences between experiment and theory could certainly be partly ascribed to the lack of solvent-solute hydrogen bonds in our model.}} + +@article{Pag88, + Author = {Page, Michael and McIver, James W.}, + Date-Added = {2015-10-30 12:51:05 +0000}, + Date-Modified = {2015-10-30 12:51:05 +0000}, + Doi = {http://dx.doi.org/10.1063/1.454172}, + Journal = JCP, + Number = {2}, + Pages = {922--935}, + Title = {On evaluating the reaction path Hamiltonian}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Volume = {88}, + Year = {1988}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.454172}} + +@article{Jok12, + Author = {Tijana Jokic and Sergey M. Borisov and Robert Saf and Daniel A. Nielsen and Michael K{\"u}hl and Ingo Klimant}, + Date-Added = {2015-10-30 11:48:16 +0000}, + Date-Modified = {2015-10-30 11:48:30 +0000}, + Doi = {10.1021/ac3011796}, + Eprint = {http://dx.doi.org/10.1021/ac3011796}, + Journal = {Anal. Chem.}, + Number = {15}, + Pages = {6723--6730}, + Title = {Highly Photostable Near-Infrared Fluorescent pH Indicators and Sensors Based on BF2-Chelated Tetraarylazadipyrromethene Dyes}, + Url = {http://dx.doi.org/10.1021/ac3011796}, + Volume = {84}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac3011796}} + +@article{Leb11d, + Author = {Sibel Y. Leblebici and Luis Catane and David E. Barclay and Tara Olson and Teresa L. Chen and Biwu Ma}, + Date-Added = {2015-10-30 11:41:47 +0000}, + Date-Modified = {2015-10-30 11:42:17 +0000}, + Doi = {10.1021/am201157d}, + Eprint = {http://dx.doi.org/10.1021/am201157d}, + Journal = {ACS App. Mat. Int.}, + Number = {11}, + Pages = {4469-4474}, + Title = {Near-Infrared Azadipyrromethenes as Electron Donor for Efficient Planar Heterojunction Organic Solar Cells}, + Url = {http://dx.doi.org/10.1021/am201157d}, + Volume = {3}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am201157d}} + +@article{Nep11, + Author = {Alexander B. Nepomnyashchii and Martin Br{\"o}ring and Johannes Ahrens and Allen J. Bard}, + Date-Added = {2015-10-30 11:33:42 +0000}, + Date-Modified = {2015-10-30 11:33:57 +0000}, + Doi = {10.1021/ja2010219}, + Eprint = {http://dx.doi.org/10.1021/ja2010219}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {8633--8645}, + Title = {Synthesis, Photophysical, Electrochemical, and Electrogenerated Chemiluminescence Studies. Multiple Sequential Electron Transfers in BODIPY Monomers, Dimers, Trimers, and Polymer}, + Url = {http://dx.doi.org/10.1021/ja2010219}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja2010219}} + +@article{Yua09, + Author = {Yuan, Mingjian and Yin, Xiaodong and Zheng, Haiyan and Ouyang, Canbin and Zuo, Zicheng and Liu, Huibiao and Li, Yuliang}, + Date-Added = {2015-10-30 10:41:06 +0000}, + Date-Modified = {2015-10-30 10:41:17 +0000}, + Doi = {10.1002/asia.200800391}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {chromophores, dendrimers, FRET, near-infrared, time-resolved spectroscopy}, + Number = {5}, + Pages = {707--713}, + Publisher = {WILEY-VCH Verlag}, + Title = {Light Harvesting and Efficient Energy Transfer in Dendritic Systems: New Strategy for Functionalized Near-Infrared BF2-Azadipyrromethenes}, + Url = {http://dx.doi.org/10.1002/asia.200800391}, + Volume = {4}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.200800391}} + +@article{Kil06, + Abstract = {Conformational control of the receptor-fluorophore orientation of BF2 chelated azadipyrromethene sensors reveals two photophysically different modes of analyte triggered fluorescence switching both of which exhibit large off-on fluorescence intensity responses to the light input-output of the sensors in the visible red spectral region.}, + Author = {Killoran, John and O{'}Shea, Donal F.}, + Date-Added = {2015-10-30 10:31:59 +0000}, + Date-Modified = {2015-10-30 10:32:05 +0000}, + Doi = {10.1039/B513878G}, + Issue = {14}, + Journal = {Chem. Commun.}, + Pages = {1503-1505}, + Publisher = {The Royal Society of Chemistry}, + Title = {Impact of a conformationally restricted receptor on the BF2 chelated azadipyrromethene fluorosensing platform}, + Url = {http://dx.doi.org/10.1039/B513878G}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B513878G}} + +@article{Sat93, + Author = {Sathyamoorthi, Govindarao and Soong, Mou-Ling and Ross, Timothy W. and Boyer, Joseph H.}, + Date-Added = {2015-10-30 10:23:42 +0000}, + Date-Modified = {2015-10-30 10:23:52 +0000}, + Doi = {10.1002/hc.520040613}, + Issn = {1098-1071}, + Journal = {Heteroatom Chem.}, + Number = {6}, + Pages = {603--608}, + Publisher = {VCH Publishers, Inc.}, + Title = {Fluorescent tricyclic β-azavinamidine--BF2 complexes}, + Url = {http://dx.doi.org/10.1002/hc.520040613}, + Volume = {4}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/hc.520040613}} + +@article{Mal15, + Author = {Eranda Maligaspe and Tom J. Pundsack and Lauren M. Albert and Yuriy V. Zatsikha and Pavlo V. Solntsev and David A. Blank and Victor N. Nemykin}, + Date-Added = {2015-10-30 08:11:20 +0000}, + Date-Modified = {2015-10-30 08:11:34 +0000}, + Doi = {10.1021/acs.inorgchem.5b00494}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {4167--4174}, + Title = {Synthesis and Charge-Transfer Dynamics in a Ferrocene-Containing Organoboryl aza-BODIPY Donor--Acceptor Triad with Boron as the Hub}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}} + +@article{Shi15, + Author = {Shimizu , Soji and Murayama, Ai and Haruyama, Takuya and Iino, Taku and Mori, Shigeki and Furuta , Hiroyuki and Kobayashi , Nagao}, + Date-Added = {2015-10-30 08:05:37 +0000}, + Date-Modified = {2016-10-08 17:30:48 +0000}, + Doi = {10.1002/chem.201501464}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, dyes/pigments, fluorescence, nitrogen heterocycles, solid-state emission}, + Number = {37}, + Pages = {12996--13003}, + Publisher = {WILEY-VCH Verlag}, + Title = {Benzo[c,d]indole-Containing Aza-BODIPY Dyes: Asymmetrization-Induced Solid-State Emission and Aggregation-Induced Emission Enhancement as New Properties of a Well-Known Chromophore}, + Url = {http://dx.doi.org/10.1002/chem.201501464}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201501464}} + +@article{Liu11e, + Author = {Liu, Hanzhuang and Mack, John and Guo, Qiuli and Lu, Hua and Kobayashi, Nagao and Shen, Zhen}, + Date-Added = {2015-10-30 07:53:53 +0000}, + Date-Modified = {2015-10-30 07:54:06 +0000}, + Doi = {10.1039/C1CC15746A}, + Issue = {44}, + Journal = {Chem. Commun.}, + Pages = {12092--12094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A selective colorimetric and fluorometric ammonium ion sensor based on the H-aggregation of an aza-BODIPY with fused pyrazine rings}, + Url = {http://dx.doi.org/10.1039/C1CC15746A}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC15746A}} + +@article{Lu11, + Author = {Lu, Hua and Shimizu, Soji and Mack, John and Shen, Zhen and Kobayashi, Nagao}, + Date-Added = {2015-10-30 07:34:23 +0000}, + Date-Modified = {2015-10-30 07:34:31 +0000}, + Doi = {10.1002/asia.201000641}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPYs, density functional theory, dyes/pigments, fluorescence, IR spectroscopy}, + Number = {4}, + Pages = {1026--1037}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Spectroscopic Properties of Fused-Ring-Expanded Aza-Boradiazaindacenes}, + Url = {http://dx.doi.org/10.1002/asia.201000641}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201000641}} + +@article{Kha14, + Author = {Khan, Tamanna K. and Sheokand, Preeti and Agarwal, Neeraj}, + Date-Added = {2015-10-29 15:51:05 +0000}, + Date-Modified = {2015-10-29 15:51:18 +0000}, + Doi = {10.1002/ejoc.201301300}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Fluorescence, Dyes/pigments, C--C coupling, Organic electronics, Boron}, + Number = {7}, + Pages = {1416--1422}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Studies of Aza-BODIPY-Based Ï€-Conjugates for Organic Electronic Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.201301300}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201301300}} + +@article{Aff14, + Abstract = {Photoactive 2-(2[prime or minute]-hydroxyphenyl)benzoxazole-1{,}4-dihydropyridine (HBO-DHP) dyads were obtained by a multicomponent one-pot Hantzsch synthesis using a fluorescent aldehyde{,} a 1{,}3-dicarbonylic compound and ammonium acetate. The key step in this synthetic methodology was the synthesis of the formyl benzoxazole derivative through a Duff-modified functionalization protocol. UV-Vis absorption and fluorescence emission spectroscopies were also applied to better understand the photophysics of these compounds. The three novel fluorescent compounds were obtained in moderate yields as stable solids with absorption in the UV region and emission in the blue-green region. Preliminary results indicate that after excitation both HBO and DHP fluorophores behave independently in the HBO-DHP structure.}, + Author = {Affeldt, Ricardo Ferreira and de Amorim Borges, Antonio Cesar and Russowsky, Dennis and Severo Rodembusch, Fabiano}, + Date-Added = {2015-10-29 09:17:42 +0000}, + Date-Modified = {2015-10-29 09:17:46 +0000}, + Doi = {10.1039/C4NJ00777H}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {4607-4614}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and fluorescence properties of benzoxazole-1{,}4-dihydropyridine dyads achieved by a multicomponent reaction}, + Url = {http://dx.doi.org/10.1039/C4NJ00777H}, + Volume = {38}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4NJ00777H}} + +@article{Seo13, + Author = {Seo, S. and Kim, D. and Jang, G. and Kim, D.-M. and Kim, D. W. and Seo, B.-K. and Lee, K.-W. and Lee, T. S.}, + Date-Added = {2015-10-29 09:13:16 +0000}, + Date-Modified = {2015-10-29 09:14:22 +0000}, + Journal = {React. Funct. Polym.}, + Pages = {451-456}, + Volume = {73}, + Year = {2013}} + +@article{Ala15a, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and S{\'a}nchez, F. and Moreno, M. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:12:38 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14569-14581}, + Volume = {17}, + Year = {2015}} + +@article{Ala15b, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and {\'a}nchez, F. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:13:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16257-16269}, + Volume = {17}, + Year = {2015}} + +@article{Gui15, + Author = {Mario Gutierrez and Noem{\'\i} Alarcos and Marta Liras and F{\'e}lix S{\'a}nchez and Abderrazzak Douhal}, + Date-Added = {2015-10-29 09:07:22 +0000}, + Date-Modified = {2015-10-29 09:07:35 +0000}, + Doi = {10.1021/jp511345z}, + Eprint = {http://dx.doi.org/10.1021/jp511345z}, + Journal = {J. Phys. Chem. B}, + Number = {2}, + Pages = {552--562}, + Title = {Switching to a Reversible Proton Motion in a Charge-Transferred Dye}, + Url = {http://dx.doi.org/10.1021/jp511345z}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511345z}} + +@article{Jia14, + Author = {Jiang, N. and Yang, C. and Dong, X. and Sun, X. and Zhang, D. and Liu, C.}, + Date-Added = {2015-10-29 09:05:04 +0000}, + Date-Modified = {2015-10-29 09:05:15 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {5250--5259}, + Volume = {12}, + Year = {2014}} + +@article{Hol02, + Abstract = {Three new benzazole isothiocyanate (BzITC) fluorescent dyes, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzoxazole, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzimidazole and 2-(5′-isothiocyanate-2′-hydroxyphenyl)oxazole[4,5-b]pyridine, were synthesised, purified until optical purity grade and characterised by elemental analysis, 1H NMR, IR, UV--VIS and fluorescence spectroscopy. These dyes exhibit an intense fluorescence emission with a large Stokes shift due to an excited state intramolecular proton transfer (ESIPT) mechanism. The BzITCs were also studied for labelling three proteins (bovine serum albumin (BSA), concanavalin-A (con-A) and rabbit immunoglobulin G (rabbit IgG)) and the resulting conjugates presented good and stable fluorescence. A simple assay for detection of these proteins was reported here. The method is based on the direct fluorescence detection of protein-labelled with BzITC fluorophores after polyacrylamide gel electrophoresis and present potential use as fluorescent probes for proteins. }, + Author = {Marcelo G Holler and Leandra F Campo and Adriano Brandelli and Valter Stefani}, + Date-Added = {2015-10-29 09:00:55 +0000}, + Date-Modified = {2015-10-29 09:01:13 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Protein detection}, + Number = {1--3}, + Pages = {217--225}, + Title = {Synthesis and spectroscopic characterisation of 2-(2′-hydroxyphenyl)benzazole isothiocyanates as new fluorescent probes for proteins}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Volume = {149}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}} + +@article{Abo13, + Author = {Abou-Zied, O. K.}, + Date-Added = {2015-10-29 08:57:22 +0000}, + Date-Modified = {2017-02-17 12:32:00 +0000}, + Journal = {RSC Adv.}, + Pages = {8747-8755}, + Title = {Spectroscopy of hydroxyphenyl benzazoles in solution and human serum albumin: detecting flexibility, specificity and high affinity of the warfarin drug binding site}, + Volume = {3}, + Year = {2013}} + +@article{Hof14, + Author = {Hofener, S.}, + Date-Added = {2015-10-27 09:16:48 +0000}, + Date-Modified = {2015-10-27 09:17:28 +0000}, + Journal = {J. Comput. Chem.}, + Number = {23}, + Pages = {1716--1724}, + Title = {Coupled-cluster frozen-density embedding using resolution of the identity methods.}, + Volume = {35}, + Year = {2014}} + +@article{Sch12, + Author = {Tobias Schwabe and Kristian Sneskov and J{\'o}gvan Magnus Haugaard Olsen and Jacob Kongsted and Ove Christiansen and Christof H{\"a}ttig}, + Date-Added = {2015-10-27 09:16:10 +0000}, + Date-Modified = {2015-10-27 09:16:17 +0000}, + Doi = {10.1021/ct3003749}, + Eprint = {http://dx.doi.org/10.1021/ct3003749}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3274-3283}, + Title = {PERI--CC2: A Polarizable Embedded RI-CC2 Method}, + Url = {http://dx.doi.org/10.1021/ct3003749}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003749}} + +@article{Liu12, + Author = {Xiaogang Liu and Jacqueline M. Cole and Paul G. Waddell and Tze-Chia Lin and Jignesh Radia and Anita Zeidler}, + Date-Added = {2015-10-27 07:21:33 +0000}, + Date-Modified = {2015-10-27 07:23:06 +0000}, + Doi = {10.1021/jp209925y}, + Eprint = {http://dx.doi.org/10.1021/jp209925y}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {727-737}, + Title = {Molecular Origins of Optoelectronic Properties in Coumarin Dyes: Toward Designer Solar Cell and Laser Applications}, + Url = {http://dx.doi.org/10.1021/jp209925y}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp209925y}} + +@article{Tas15, + Abstract = {Coumarins fused with other aromatic units have recently emerged as a hot topic of research. Their synthesis is partly based on classical methodologies such as Pechmann reaction or Knoevenagel condensation{,} but it also sparked the discovery of completely new pathways. In very recent years so-called vertically expanded coumarins were synthesized{,} effectively expanding the portfolio of existing architectures. A subtle relationship exists between the structure of fused coumarins and their optical properties. Although absorption of UV-radiation and light is a unifying theme among these [small pi]-expanded coumarins{,} the fluorescence properties strongly depend on the structure. The mode of fusion{,} the type of additional ring and the presence of electron-donating and electron-withdrawing substituents all influence the photophysical parameters. Recent advances made it possible to modulate their absorption from 300 nm to 550 nm{,} resulting in new coumarins emitting orange light. This review serves as a guide through both synthesis strategies and structure-property relationship nuances. Strong intramolecular charge-transfer character made it possible to reach suitable values of two-photon absorption cross-section. Photophysical advantages of [small pi]-expanded coumarins have been already utilized in fluorescent probes and two-photon excited fluorescence microscopy.}, + Author = {Tasior, Mariusz and Kim, Dokyoung and Singha, Subhankar and Krzeszewski, Maciej and Ahn, Kyo Han and Gryko, Daniel T.}, + Date-Added = {2015-10-27 07:21:08 +0000}, + Date-Modified = {2015-10-27 07:21:26 +0000}, + Doi = {10.1039/C4TC02665A}, + Issue = {7}, + Journal = {J. Mater. Chem. C}, + Pages = {1421-1446}, + Publisher = {The Royal Society of Chemistry}, + Title = {$\Pi$-Expanded coumarins: synthesis{,} optical properties and applications}, + Url = {http://dx.doi.org/10.1039/C4TC02665A}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TC02665A}} + +@article{Hog84, + Author = {Hogberg, T. and Vora, M. and Drake, S. D. and MLitscher, L. A. and Chu, D. T. W.}, + Date-Added = {2015-10-27 07:12:52 +0000}, + Date-Modified = {2015-10-27 07:14:17 +0000}, + Journal = {Acta Chem. Scand. B}, + Pages = {359--366}, + Title = {Structure--Activity Relationships among DNA-Gyrase Inhibitors. Synthesis and Antimicrobial Evaluation of Chromones and Coumarins Related to Oxolinic Acid}, + Volume = {38}, + Year = {1984}} + +@article{Por06, + Author = {Poronik, E.M. and Shandura, M.P. and Kovtun, Yu.P.}, + Date-Added = {2015-10-27 07:10:40 +0000}, + Date-Modified = {2015-10-27 07:10:47 +0000}, + Doi = {10.1007/s10593-006-0102-6}, + Issn = {0009-3122}, + Journal = {Chem. Heterocyc. Compd.}, + Keywords = {6H,7H-[1]benzopyrano[3,4-c][1]benzopyran-6,7-dione; coumarinocoumarin; fluorescence}, + Language = {English}, + Number = {3}, + Pages = {410-411}, + Publisher = {Kluwer Academic Publishers-Consultants Bureau}, + Title = {Synthesis of 6H,7H-[1]benzopyrano-[3,4-c][1]benzopyran-6,7-diones}, + Url = {http://dx.doi.org/10.1007/s10593-006-0102-6}, + Volume = {42}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10593-006-0102-6}} + +@article{Du15, + Author = {Likai Du and Zhenggang Lan}, + Date-Added = {2015-10-21 13:22:51 +0000}, + Date-Modified = {2015-10-21 13:23:00 +0000}, + Doi = {10.1021/ct501106d}, + Eprint = {http://dx.doi.org/10.1021/ct501106d}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1360-1374}, + Title = {An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications}, + Url = {http://dx.doi.org/10.1021/ct501106d}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct501106d}} + +@article{Lau14c, + Author = {Laurent, Ad{\`e}leD. and Jacquemin, Denis}, + Date-Added = {2015-10-21 13:08:50 +0000}, + Date-Modified = {2015-10-21 13:08:50 +0000}, + Doi = {10.1007/s11426-014-5156-1}, + Issn = {1674-7291}, + Journal = {Sc. China Chem.}, + Keywords = {excited-state intramolecular proton transfer (ESIPT); time-dependent density functional theory (TD-DFT); benzoselenadiazole}, + Language = {English}, + Number = {10}, + Pages = {1363-1368}, + Publisher = {Science China Press}, + Title = {Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look}, + Url = {http://dx.doi.org/10.1007/s11426-014-5156-1}, + Volume = {57}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11426-014-5156-1}} + +@misc{zzz-bse-1, + Date-Added = {2015-09-24 06:35:53 +0000}, + Date-Modified = {2015-09-24 06:35:53 +0000}, + Note = {The $t_1^+$ notation means a time infinitesimally larger than $t_1$ for causality}} + +@article{Jac15b, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Added = {2015-09-15 10:49:56 +0000}, + Date-Modified = {2015-11-10 15:23:46 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5340--5359}, + Title = {0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2 and BSE/GW formalisms for 80 Real-Life Compounds}, + Volume = {11}, + Year = {2015}} + +@article{Bae13, + Abstract = {A number of consequences of the presence of the exchange-correlation hole potential in the Kohn-Sham potential are elucidated. One consequence is that the HOMO-LUMO orbital energy difference in the KS-DFT model (the KS gap) is not }, + Author = {Baerends, E. J. and Gritsenko, O. V. and van Meer, R.}, + Date-Added = {2015-09-11 11:29:17 +0000}, + Date-Modified = {2015-09-11 11:29:20 +0000}, + Doi = {10.1039/C3CP52547C}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16408-16425}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Kohn-Sham gap{,} the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies}, + Url = {http://dx.doi.org/10.1039/C3CP52547C}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52547C}} + +@article{Jac16c, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Modified = {2016-10-01 10:17:19 +0000}, + Journal = {Mol. Phys.}, + Pages = {957--967}, + Title = {Assessment of the Convergence of Partially Self-Consistent BSE/$GW$ Calculations}, + Volume = {114}, + Year = {2015}} + +@article{Lju15, + Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and Sanchez-Portal, D.}, + Date-Modified = {2017-01-18 03:18:25 +0000}, + Journal = {Phys. Rev. B}, + Pages = {075422}, + Title = {Cubic-Scaling Iterative Solution of the Bethe-Salpeter Equation for Finite Systems}, + Volume = {92}, + Year = {2015}} + +@article{Eps41, + Author = {L. F. Epstein and F. Karush and E. Rabinowitch}, + Date-Added = {2015-08-27 13:22:18 +0000}, + Date-Modified = {2015-08-27 13:22:51 +0000}, + Doi = {10.1364/JOSA.31.000077}, + Journal = {J. Opt. Soc. Am.}, + Month = {Jan}, + Number = {1}, + Pages = {77--84}, + Publisher = {OSA}, + Title = {A Spectrophotometric Study of Thionine}, + Url = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Volume = {31}, + Year = {1941}, + Bdsk-Url-1 = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Bdsk-Url-2 = {http://dx.doi.org/10.1364/JOSA.31.000077}} + +@article{Lai84, + Author = {W. C. Lai and N. S. Dixit and R. A. Mackay}, + Date-Added = {2015-08-27 13:18:42 +0000}, + Date-Modified = {2015-08-27 13:18:54 +0000}, + Doi = {10.1021/j150666a051}, + Eprint = {http://dx.doi.org/10.1021/j150666a051}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5364--5368}, + Title = {Formation of H aggregates of thionine dye in water}, + Url = {http://dx.doi.org/10.1021/j150666a051}, + Volume = {88}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j150666a051}} + +@article{Neu00, + Author = {Neumann, Miguel G. AND Gessner, Fergus AND Cione, Ana P. P. AND Sartori, Rog\~A\copyrightrio A. AND Cavalheiro, Carla C. Schmitt}, + Crossref = {10.1590/S0100-40422000000600016}, + Date-Added = {2015-08-27 13:07:11 +0000}, + Date-Modified = {2015-08-27 13:07:34 +0000}, + Issn = {0100-4042}, + Journal = {{Qu\~A\-mica Nova}}, + Language = {pt}, + Month = {12}, + Pages = {818--824}, + Publisher = {scielo}, + Title = {{Intera\~A\S\~A\mues entre corantes e argilas em suspens\~A\poundso aquosa}}, + Url = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}, + Volume = {23}, + Year = {2000}, + Bdsk-Url-1 = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}} + +@article{Bas01, + Author = {Basu, S. and Ray, D. and Bhowmik, B. B.}, + Date-Added = {2015-08-27 13:02:53 +0000}, + Date-Modified = {2015-08-27 13:04:21 +0000}, + Journal = {Indian J. Chem.}, + Pages = {460--465}, + Title = {Photophysical studies of thionine dye in different solvents and in PC liposome}, + Volume = {40A}, + Year = {2001}} + +@article{Gha08, + Author = {A. Ghanadzadeh and A. Zeini and A. Kashef and M. Moghadam}, + Date-Added = {2015-08-27 12:52:31 +0000}, + Date-Modified = {2015-08-27 12:52:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}, + Issn = {0167-7322}, + Journal = {J. Mol. Liquids}, + Keywords = {Exciton theory}, + Number = {1--3}, + Pages = {100--106}, + Title = {Concentration effect on the absorption spectra of oxazine1 and methylene blue in aqueous and alcoholic solutions}, + Url = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Volume = {138}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}} + +@article{Sin67, + Author = {G. S. Singhal and Eugene Rabinowitch}, + Date-Added = {2015-08-27 12:47:05 +0000}, + Date-Modified = {2015-08-27 12:47:19 +0000}, + Doi = {10.1021/j100869a039}, + Eprint = {http://dx.doi.org/10.1021/j100869a039}, + Journal = {J. Phys. Chem.}, + Number = {10}, + Pages = {3347--3349}, + Title = {Changes in the absorption spectrum of methylene blue with pH}, + Url = {http://dx.doi.org/10.1021/j100869a039}, + Volume = {71}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100869a039}} + +@article{Heg05, + Author = {Dominik Heger,† and Jaromr Jirkovsk,‡ and and Petr Kln*,†}, + Date-Added = {2015-08-27 12:43:25 +0000}, + Date-Modified = {2015-08-27 12:43:41 +0000}, + Doi = {10.1021/jp050439j}, + Eprint = {http://dx.doi.org/10.1021/jp050439j}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {6702--6709}, + Title = {Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy}, + Url = {http://dx.doi.org/10.1021/jp050439j}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050439j}} + +@article{Ber73b, + Author = {K. Bergmann and C. T. O'Konski}, + Date-Added = {2015-08-27 12:32:45 +0000}, + Date-Modified = {2015-08-27 12:33:00 +0000}, + Doi = {10.1021/j100804a048}, + Eprint = {http://dx.doi.org/10.1021/j100804a048}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {2169-2177}, + Title = {A SPECTROSCOPIC STUDY OF METHYLENE BLUE MONOMER, DIMER, AND COMPLEXES WITH MONTMORILLONITE}, + Url = {http://dx.doi.org/10.1021/j100804a048}, + Volume = {67}, + Year = {1963}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100804a048}} + +@article{Bal70, + Abstract = {The optical absorption bandshapes of the monomeric and dimeric states in aqueous solution of Acridine Orange{,} Thionine{,} and Methylene Blue are presented. They differ significantly from those previously reported. By making use of local field theory the positions and bandshapes of the dimer spectra can be well reproduced but the presence of an isosbestic point at low frequency is anomalous.}, + Author = {Ballard, R. E. and Park, C. H.}, + Date-Added = {2015-08-27 12:28:32 +0000}, + Date-Modified = {2015-08-27 12:28:40 +0000}, + Doi = {10.1039/J19700001340}, + Issue = {0}, + Journal = {J. Chem. Soc. A}, + Pages = {1340--1343}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical absorption bandshapes of Acridine Orange{,} Thionine{,} and Methylene Blue in monomeric and dimeric states}, + Url = {http://dx.doi.org/10.1039/J19700001340}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J19700001340}} + +@article{Ant99, + Abstract = {The monomer--dimer equilibrium in several ionic dyes (Methylene Blue, Acridine Orange, Nile Blue A, Neutral Red, Rhodamine 6G and Safranine O) has been investigated by means of UV--Vis spectroscopy. The data have been processed by a recently developed method for quantitative analysis of undefined mixtures, based on simultaneous resolution of the overlapping bands in the whole set of absorption spectra. In the cases of Acridine Orange a second chemometric approach has been used as a reference. It is based on a decomposition of the recorded spectra into a product of target and projection matrices using non iterative partial least squares (NIPALS). The matrices are then rotated to give the correct concentrations, spectral profiles of the components and the equilibrium constant. The dimeric constants determined by the two methods were in excellent agreement, evidencing the accuracy of the analysis. From the calculated dimeric constant and monomer and dimer spectra, the structures of the dimeric forms of the studied dyes are estimated. }, + Author = {L. Antonov and G. Gergov and V. Petrov and M. Kubista and J. Nygren}, + Date-Added = {2015-08-26 14:50:46 +0000}, + Date-Modified = {2015-08-26 14:50:54 +0000}, + Doi = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}, + Issn = {0039-9140}, + Journal = {Talanta}, + Keywords = {Ionic dyes}, + Number = {1}, + Pages = {99--106}, + Title = {UV/Vis spectroscopic and chemometric study on the aggregation of ionic dyes in water}, + Url = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Volume = {49}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}} + +@article{Sha08, + Abstract = {The host-guest interactions of the neutral (AO) and cationic (AOH+) forms of the dye acridine orange with the macrocyclic hosts cucurbit[7]uril (CB7) and [small beta]-cyclodextrin ([small beta]-CD) were investigated by using ground-state absorption and steady-state as well as time-resolved fluorescence measurements. The cationic form undergoes no significant complexation with [small beta]-CD{,} but binds strongly with CB7 (Keq = 2.0 [times] 105 M-1){,} causing a large enhancement in fluorescence intensity and lifetime of the dye in the latter host. The strong and selective binding of AOH+ with CB7 is attributed to ion-dipole interactions involving the ureido carbonyl rims of CB7 and the charged AOH+. In contrast{,} the neutral AO form of the dye shows quite similar binding with both CB7 and [small beta]-CD{,} but the binding constants are lower by more than two orders of magnitude compared to that of the AOH+-CB7 system. CB7 and [small beta]-CD show a contrasting behavior in modifying the acid-base character of the dye{,} shifting its pKa by about 2.6 units upward and about 0.7 units downward{,} in the two respective cases. These divergent pKa shifts of the dye arise from the differential affinity of the two host molecules to encapsulate the protonated and neutral form of the dye.}, + Author = {Shaikh, Mhejabeen and Mohanty, Jyotirmayee and Singh, Prabhat K. and Nau, Werner M. and Pal, Haridas}, + Date-Added = {2015-08-26 14:39:47 +0000}, + Date-Modified = {2015-08-26 14:39:51 +0000}, + Doi = {10.1039/B715815G}, + Issue = {4}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {408-414}, + Publisher = {The Royal Society of Chemistry}, + Title = {Complexation of acridine orange by cucurbit[7]uril and [small beta]-cyclodextrin: photophysical effects and pKa shifts}, + Url = {http://dx.doi.org/10.1039/B715815G}, + Volume = {7}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B715815G}} + +@article{Alb65, + Author = {Albert, Adrien}, + Date-Added = {2015-08-26 13:46:05 +0000}, + Date-Modified = {2015-08-26 13:46:09 +0000}, + Doi = {10.1039/JR9650004653}, + Issue = {0}, + Journal = {J. Chem. Soc.}, + Pages = {4653-4657}, + Publisher = {The Royal Society of Chemistry}, + Title = {864. Acridine syntheses and reactions. Part VI. A new dehalogenation of 9-chloroacridine and its derivatives. Further acridine ionisation constants and ultraviolet spectra}, + Url = {http://dx.doi.org/10.1039/JR9650004653}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/JR9650004653}} + +@article{Bar14, + Abstract = {The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems.}, + Author = {Barone, Vincenzo and Biczysko, Malgorzata and Borkowska-Panek, Monika and Bloino, Julien}, + Date-Added = {2015-08-19 09:06:58 +0000}, + Date-Modified = {2015-08-19 09:07:01 +0000}, + Doi = {10.1002/cphc.201402300}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {chlorophyll, environmental effects, line shapes, UV/Vis spectra, vibronic effects}, + Number = {15}, + Pages = {3355--3364}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a}, + Url = {http://dx.doi.org/10.1002/cphc.201402300}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201402300}} + +@article{Bai13, + Author = {Baiardi, Alberto and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-19 08:51:20 +0000}, + Date-Modified = {2015-08-19 08:51:31 +0000}, + Doi = {10.1021/ct400450k}, + Eprint = {http://dx.doi.org/10.1021/ct400450k}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4097--4115}, + Title = {General Time Dependent Approach to Vibronic Spectroscopy Including Franck--Condon, Herzberg--Teller, and Duschinsky Effects}, + Url = {http://dx.doi.org/10.1021/ct400450k}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400450k}} + +@article{Bre10, + Abstract = {A nonlinear-least-squares algorithm was implemented in the context of iterative fitting of UV--visible spectra. This model mixes energetic transition data computed by a TD-DFT approach, using exchange and correlation hybrid functionals, with parameters determined by curve fitting. UV--visible spectra are modeled as a sum of gaussian function with a full width at half maximum (FWHM) fitted for each electronic transition. This model mixing theoretical and experimental data, is able to reproduce experiments with a faithful similarity. }, + Author = {Eric A.G. Br\'emond and Jerome Kieffer and Carlo Adamo}, + Date-Added = {2015-08-18 06:46:48 +0000}, + Date-Modified = {2015-08-18 06:50:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: THEOCHEM}, + Keywords = {Curve fitting}, + Number = {1--3}, + Pages = {52--56}, + Title = {A reliable method for fitting TD-DFT transitions to experimental UV--visible spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Volume = {954}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}} + +@incollection{Hui15, + Author = {Huix-Rotllant, Miquel and Nikiforov, Alexander and Thiel, Walter and Filatov, Michael}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-08-17 07:51:30 +0000}, + Date-Modified = {2015-08-17 07:54:01 +0000}, + Keywords = {conical intersections; ensemble DFT; excited states; spin-flip TD-DFT; TD-DFT}, + Language = {English}, + Pages = {1-32}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Description of Conical Intersections with Density Functional Methods}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_631}} + +@article{Lat15b, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:44:16 +0000}, + Date-Modified = {2015-08-08 10:44:35 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {7253--7257}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Vaz15, + Author = {Vazart, Fanny and Latouche, Camille and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:41:25 +0000}, + Date-Modified = {2015-08-08 10:41:37 +0000}, + Doi = {10.1021/acs.inorgchem.5b00734}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5588--5595}, + Title = {Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}} + +@article{Lat15, + Author = {Latouche, Camille and Skouteris, Dimitrios and Palazzetti, Federico and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:38:30 +0000}, + Date-Modified = {2015-08-08 10:38:42 +0000}, + Doi = {10.1021/acs.jctc.5b00257}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3281--3289}, + Title = {TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00257}} + +@article{Cha13c, + Author = {Chantzis, Agisilaos and Laurent, Ad{\`e}le D. and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2015-08-08 10:36:47 +0000}, + Date-Modified = {2015-08-08 10:37:01 +0000}, + Doi = {10.1021/ct400597f}, + Eprint = {http://dx.doi.org/10.1021/ct400597f}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4517--4525}, + Title = {Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?}, + Url = {http://dx.doi.org/10.1021/ct400597f}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400597f}} + +@article{Car13c, + Author = {Caricato, Marco}, + Date-Added = {2015-08-08 09:42:03 +0000}, + Date-Modified = {2015-08-08 09:43:49 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4816482}, + Eid = 044116, + Journal = {J. Chem. Phys}, + Number = {4}, + Pages = {044116}, + Title = {A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4816482}} + +@article{Dre15, + Author = {Dreuw, Andreas and Wormit, Michael}, + Date-Added = {2015-07-22 09:41:07 +0000}, + Date-Modified = {2016-10-08 17:52:43 +0000}, + Doi = {10.1002/wcms.1206}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {1}, + Pages = {82--95}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, + Url = {http://dx.doi.org/10.1002/wcms.1206}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1206}} + +@article{Hir15, + Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + Date-Added = {2015-06-30 07:48:41 +0000}, + Date-Modified = {2017-01-18 03:18:04 +0000}, + Doi = {10.1103/PhysRevB.91.205111}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {8}, + Pages = {205111}, + Publisher = {American Physical Society}, + Title = {All-Electron $GW$+Bethe-Salpeter Calculations on Small Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.205111}} + +@misc{zzz-bse2-6, + Date-Added = {2015-06-26 12:19:01 +0000}, + Date-Modified = {2015-06-26 12:19:01 +0000}, + Note = {Thiophene containing: {\bfseries XIV}, {\bfseries XV}, {\bfseries XVIII}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries LII}, {\bfseries LIII}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXII}, {\bfseries XLIII}, {\bfseries LXVII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-5, + Date-Added = {2015-06-26 12:17:25 +0000}, + Date-Modified = {2015-06-26 12:17:25 +0000}, + Note = {Hydrocarbons: {\bfseries I}, {\bfseries X}, {\bfseries XX} and {\bfseries XLI}--{\bfseries XLVII}.}} + +@misc{zzz-bse2-4, + Date-Added = {2015-06-26 12:14:15 +0000}, + Date-Modified = {2015-06-26 12:14:15 +0000}, + Note = {Dipolar CT subgroup: {\bfseries III}, {\bfseries XIII}, {\bfseries XXIV}, {\bfseries XXXV}, {\bfseries LIX}, {\bfseries LXXII}, {\bfseries LXXIII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-1, + Date-Added = {2015-06-26 12:11:27 +0000}, + Date-Modified = {2015-06-26 12:11:27 +0000}, + Note = {This subsect includes 33 dyes: {\bfseries I}, {\bfseries II}, {\bfseries III}, {\bfseries IV}, {\bfseries V}, {\bfseries VI}, {\bfseries VII}, {\bfseries VIII}, {\bfseries IX}, {\bfseries X}, {\bfseries XI}, {\bfseries XII}, {\bfseries XIV}, {\bfseries XV}, {\bfseries XVI}, {\bfseries XVII}, {\bfseries XIX}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXXIV}, {\bfseries XLI}, {\bfseries XLII}, {\bfseries XLIII}, {\bfseries XLV}, {\bfseries XLVI}, {\bfseries XLIX}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LXI}, {\bfseries LXII} and {\bfseries LXIII}.}} + +@article{Fab15, + Author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2015-06-26 11:12:22 +0000}, + Date-Modified = {2017-01-18 03:13:43 +0000}, + Doi = {10.1103/PhysRevB.91.155109}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {9}, + Pages = {155109}, + Publisher = {American Physical Society}, + Title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.155109}} + +@article{Pri15b, + Abstract = {The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units{,} such as thiophene and its oligomers{,} is as challenging as it is contentious. A comprehensive excited state dynamics analysis of these systems utilizing reliable electronic structure approaches is currently lacking{,} with earlier pictures of the photochemistry of these systems being conceived based upon high-level static computations or lower level dynamic trajectories. Here a detailed surface hopping molecular dynamics of thiophene and bithiophene using the algebraic diagrammatic construction to second order (ADC(2)) method is presented. Our findings illustrate that ring puckering plays an important role in thiophene photochemistry and that the photostability increases when going upon dimerization into bithiophene.}, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Corminboeuf, Clemence}, + Date-Added = {2015-06-25 12:43:42 +0000}, + Date-Modified = {2015-06-25 12:43:52 +0000}, + Doi = {10.1039/C5CP01429H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14719--14730}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems}, + Url = {http://dx.doi.org/10.1039/C5CP01429H}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP01429H}} + +@article{Pla15, + Author = {Plasser, Felix and Dreuw, Andreas}, + Date-Added = {2015-06-25 12:39:31 +0000}, + Date-Modified = {2015-06-25 12:46:18 +0000}, + Doi = {10.1021/jp5122917}, + Eprint = {http://dx.doi.org/10.1021/jp5122917}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1023--1036}, + Title = {High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes}, + Url = {http://dx.doi.org/10.1021/jp5122917}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5122917}} + +@article{Aqu14, + Abstract = {A comprehensive theoretical study of the electronically excited states in complexes between tetracyanoethylene (TCNE) and three aromatic electron donors{,} benzene{,} naphthalene and anthracene{,} was performed with a focus on charge transfer (CT) transitions. The results show that the algebraic diagrammatic construction method to second order (ADC(2)) provides excellent possibilities for reliable calculations of CT states. Significant improvements in the accuracy of the computed transition energies are obtained by using the scaled opposite-spin (SOS) variant of ADC(2). Solvent effects were examined on the basis of the conductor-like screening model (COSMO) which has been implemented recently in the ADC(2) method. The dielectric constant and the refractive index of dichloromethane have been chosen in the COSMO calculations to compare with experimental solvatochromic effects. The computation of optimized ground state geometries and enthalpies of formation has been performed at the second-order Moller-Plesset perturbation theory (MP2) level. By comparison with experimental data and with high-level coupled-cluster methods including explicitly correlated (F12) wave functions{,} the importance of the SOS approach is demonstrated for the ground state as well. In the benzene-TCNE complex{,} the two lowest electronic excitations are of CT character whereas in the naphthalene and anthracene TCNE complexes three low-lying CT states are observed. As expected{,} they are strongly stabilized by the solvent. Geometry optimization in the lowest excited state allowed the calculation of fluorescence transitions. Solvent effects lead to a zero gap between S1 and S0 for the anthracene-TCNE complex. Therefore{,} in the series of benzene-TCNE to anthracene a change from a radiative to a nonradiative decay mechanism to the ground state is to be expected.}, + Author = {Aquino, Adelia A. J. and Borges, Itamar and Nieman, Reed and Kohn, Andreas and Lischka, Hans}, + Date-Added = {2015-06-25 12:37:20 +0000}, + Date-Modified = {2015-06-25 12:37:29 +0000}, + Doi = {10.1039/C4CP02900C}, + Issue = {38}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20586--20597}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes}, + Url = {http://dx.doi.org/10.1039/C4CP02900C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02900C}} + +@article{Sta06, + Abstract = {Doubly excited states play important roles in the low-energy region of the optical spectra of polyenes and their investigation has been subject of theoretical and experimental studies for more than 30 years now and still is in the focus of ongoing research. In this work, we address the question why doubly excited states play a role in the low-energy region of the optical spectrum of molecular systems at all, since from a naive point of view one would expect their excitation energy approximately twice as large as the one of the corresponding single excitation. Furthermore, we show that extended-ADC(2) is well suited for the balanced calculation of the low-lying excited 2 1 A g - , 1 1 B u - and 1 1 B u + states of long all-trans polyenes, which are known to possess substantial double excitation character. A careful re-investigation of the performance of \{TDDFT\} calculations for these states reveals that the previously reported good performance for the 2 1 A g - state relies heavily on fortuitous cancellation of errors. Finally, the title question is answered such that for short polyenes the lowest excited 2 1 A g - and 1 1 B u - states can clearly be classified as doubly excited, whereas the 1 1 A g - ground state is essentially represented by the (ground-state) \{HF\} determinant. For longer polyenes, in addition to increasing double excitation contributions in the 2 1 A g - and 1 1 B u - states, the ground state itself aquires substantial double excitation character (45% in C22H24), so that the transition from the ground state to these excited states should not be addressed as the excitation of two electrons relative to the 1 1 A g - ground state. }, + Author = {Jan Hendrik Starcke and Michael Wormit and Jochen Schirmer and Andreas Dreuw}, + Date-Added = {2015-06-25 12:20:40 +0000}, + Date-Modified = {2015-06-25 12:20:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Time-dependent density functional theory}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {39--49}, + Title = {How much double excitation character do the lowest excited states of linear polyenes have?}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}} + +@misc{zzz-bse2-3, + Date-Added = {2015-06-25 11:03:17 +0000}, + Date-Modified = {2015-06-25 11:03:17 +0000}, + Note = {Cyanine-like subgroup: {\bfseries II}, {\bfseries XI}, {\bfseries XIX}, {\bfseries XXV}, {\bfseries LI}, {\bfseries LII}, {\bfseries LIII} and {\bfseries LXXIX}.}} + +@misc{zzz-bse2-gw, + Date-Added = {2015-06-25 10:48:05 +0000}, + Date-Modified = {2015-06-26 12:13:25 +0000}, + Note = {The ionization potentail and the HOMO-LUMO gap computed with ev$GW$@M06-2X are 6.93 eV and 5.95 eV, in perfect match with experimental values: 6.97 eV (vertical) and 5.9 eV (experimental data). These latter data come from the NIST database http://webbook.nist.gov/chemistry/ (last accessed: 25 June 2015).}} + +@article{Moo15, + Author = {Moore, Barry and Sun, Haitao and Govind, Niranjan and Kowalski, Karol and Autschbach, Jochen}, + Date-Added = {2015-06-25 09:36:17 +0000}, + Date-Modified = {2015-06-25 09:36:32 +0000}, + Doi = {10.1021/acs.jctc.5b00335}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Journal = {J. Chem. Theory Comput.}, + Pages = {xxx-xxx}, + Title = {Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Volume = {xxxx}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00335}} + +@article{Cer14, + Author = {Cer{\'o}n-Carrasco, Jos{\'e} P. and Jacquemin, Denis and Laurence, Christian and Planchat, Aur{\'e}lien and Reichardt, Christian and Sra{\"\i}di, Khadija}, + Date-Added = {2015-06-24 11:29:29 +0000}, + Date-Modified = {2015-06-24 14:48:35 +0000}, + Doi = {10.1021/jp501534n}, + Eprint = {http://dx.doi.org/10.1021/jp501534n}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4605--4614}, + Title = {Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations}, + Url = {http://dx.doi.org/10.1021/jp501534n}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501534n}} + +@article{Mac14, + Author = {Machado, Vanderlei G. and Stock, Rafaela I. and Reichardt, Christian}, + Date-Added = {2015-06-24 11:27:07 +0000}, + Date-Modified = {2015-06-24 14:48:44 +0000}, + Doi = {10.1021/cr5001157}, + Eprint = {http://dx.doi.org/10.1021/cr5001157}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10429-10475}, + Title = {Pyridinium N-Phenolate Betaine Dyes}, + Url = {http://dx.doi.org/10.1021/cr5001157}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr5001157}} + +@misc{zzz-bse2-7, + Date-Added = {2015-06-23 10:46:39 +0000}, + Date-Modified = {2015-06-26 12:21:22 +0000}, + Note = {Keto group: {\bfseries III}, {\bfseries V}, {\bfseries VI}, {\bfseries VIII}, {\bfseries XI}, {\bfseries XII}, {\bfseries XVIII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXVIII}, {\bfseries XXIX}, {\bfseries XXX}, {\bfseries XXXI}, {\bfseries XXXII}, {\bfseries XXXV}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LVI}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXV}, {\bfseries LXXVI}, {\bfseries LXXVII} and {\bfseries LXXVIII}.}} + +@article{Bru15, + Author = {Bruneval, Fabien and Hamed, Samia M. and Neaton, Jeffrey B.}, + Date-Added = {2015-06-23 10:18:43 +0000}, + Date-Modified = {2017-01-18 03:19:11 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4922489}, + Eid = 244101, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244101}, + Title = {A Systematic Benchmark of the Ab Initio Bethe-Salpeter Equation Approach for Low-Lying Optical Excitations of Small Organic Molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4922489}} + +@book{Fer01, + Address = {Weinheim}, + Author = {Feringa, Ben L.}, + Date-Added = {2015-06-22 14:01:35 +0000}, + Date-Modified = {2015-06-22 14:01:35 +0000}, + Isbn = {3-527-29965-3}, + Publisher = {Wiley-VCH}, + Title = {Molecular Switches}, + Year = 2001} + +@misc{zzz-bse, + Date-Added = {2015-06-15 12:09:37 +0000}, + Date-Modified = {2015-06-15 12:09:37 +0000}, + Note = {The Migdal-Galitskii total energy formalism allows calculating total energies within the many-body Green's function GW approach. Work is needed along that line to better assess the gain in accuracy as compared to DFT for standard covalent systems. For a latest study, see: Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A., \emph{Phys. Rev. B} \textbf{2012}, \emph{86}, 081102.}} + +@article{Niu12, + Author = {Niu, Song-lin and Massif, C{\'e}drik and Ulrich, Gilles and Renard, Pierre-Yves and Romieu, Anthony and Ziessel, Raymond}, + Date-Added = {2015-06-04 13:14:41 +0000}, + Date-Modified = {2015-06-04 13:14:51 +0000}, + Doi = {10.1002/chem.201103613}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {biolabeling, BODIPYs, fluorescence, sulfonated linker, water soluble}, + Number = {23}, + Pages = {7229--7242}, + Publisher = {WILEY-VCH Verlag}, + Title = {Water-Soluble Red-Emitting Distyryl-Borondipyrromethene (BODIPY) Dyes for Biolabeling}, + Url = {http://dx.doi.org/10.1002/chem.201103613}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201103613}} + +@article{Niu11c, + Abstract = {The synthesis and preliminary bio-conjugation studies of a novel water-soluble red-emitting di-styryl BODIPY dye are disclosed. Aggregation behaviour of this compound under physiological conditions was suppressed by specific introduction of a di-sulfonated peptide-based linker at the mesophenyl substituent{,} sultonated styryl arms and short polyethyleneglycol chains at the boron center. Thus{,} a good quantum yield of 22% in PBS for this red-emitting BODIPY was obtained. Introduction of an activated ester function enabled successful bio-conjugation to monoclonal antibodies and proteins.}, + Author = {Niu, Song Lin and Massif, Cedrik and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves and Romieu, Anthony}, + Date-Added = {2015-06-04 13:13:17 +0000}, + Date-Modified = {2015-06-04 13:13:26 +0000}, + Doi = {10.1039/C0OB00693A}, + Issue = {1}, + Journal = {Org. Biomol. Chem.}, + Pages = {66-69}, + Publisher = {The Royal Society of Chemistry}, + Title = {Water-solubilisation and bio-conjugation of a red-emitting BODIPY marker}, + Url = {http://dx.doi.org/10.1039/C0OB00693A}, + Volume = {9}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0OB00693A}} + +@article{Zhu13, + Abstract = {A zinc(ii) chelator bis(pyridin-2-ylmethyl)amine moiety has been incorporated into three different highly water-soluble dyes{,} 2-formyl-BODIPY{,} 2{,}6-diformyl BODIPY{,} and 2{,}6-diformyl-1{,}7-distyryl-BODIPY{,} at 2-position and 2{,}6-positions{,} resulting in three highly water-soluble BODIPY-based fluorescent probes A{,} B and C for zinc(ii) ions. Fluorescent probes A and B display sensitive fluorescent responses with significant fluorescence enhancement to zinc(ii) ions at pH 7.0 while fluorescent probe C shows two distinct measurable fluorescent signals at 521 nm and 661 nm{,} and displays ratiometric responses to zinc(ii) ions with fluorescence quenching at 661 nm and fluorescence enhancement at 521 nm. These three fluorescent probes exhibit excellent sensitive and selective responses to zinc(ii) ions. Intracellular zinc(ii) concentration could be monitored in cancer cells with fluorescent probe C.}, + Author = {Zhu, Shilei and Zhang, Jingtuo and Janjanam, Jagadeesh and Vegesna, Giri and Luo, Fen-Tair and Tiwari, Ashutosh and Liu, Haiying}, + Date-Added = {2015-06-04 13:12:49 +0000}, + Date-Modified = {2015-06-04 13:12:52 +0000}, + Doi = {10.1039/C3TB00249G}, + Issue = {12}, + Journal = {J. Mater. Chem. B}, + Pages = {1722-1728}, + Publisher = {The Royal Society of Chemistry}, + Title = {Highly water-soluble BODIPY-based fluorescent probes for sensitive fluorescent sensing of zinc(ii)}, + Url = {http://dx.doi.org/10.1039/C3TB00249G}, + Volume = {1}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3TB00249G}} + +@article{Rom13, + Abstract = {A green-emitting BODIPY dye carrying a carboxylic acid at the meso-phenyl ring was derivatised with a set of eight different hydrophilic groups neutral{,} negatively- or positively-charged at physiological pH. The determination of both partition coefficient (log P) and fluorescence quantum yield ([capital Phi]F) for each polar BODIPY dye allows building the first water-solubility scale for such fluorescent organic materials. This valuable tool can be used to select the most suitable molecular candidate for converting a hydrophobic BODIPY scaffold into a water-soluble and brightly fluorescent dye{,} and for tuning its net electric charge/polarity according to the biolabelling application targeted for this specific fluorescent marker.}, + Author = {Romieu, Anthony and Massif, Cedrik and Rihn, Sandra and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves}, + Date-Added = {2015-06-04 13:12:10 +0000}, + Date-Modified = {2015-06-04 13:12:13 +0000}, + Doi = {10.1039/C3NJ41093E}, + Issue = {4}, + Journal = {New J. Chem.}, + Pages = {1016-1027}, + Publisher = {The Royal Society of Chemistry}, + Title = {The first comparative study of the ability of different hydrophilic groups to water-solubilise fluorescent BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C3NJ41093E}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ41093E}} + +@article{Fan14c, + Author = {Fan, Gang and Yang, Le and Chen, Zhijian}, + Date-Added = {2015-06-04 13:11:16 +0000}, + Date-Modified = {2015-06-04 13:11:33 +0000}, + Doi = {10.1007/s11705-014-1445-7}, + Issn = {2095-0179}, + Journal = {Front. Chem. Sc. Eng.}, + Keywords = {boron-dipyrromethene; boron-azadipyrromethene; synthetic progress; applications}, + Language = {English}, + Number = {4}, + Pages = {405-417}, + Publisher = {Higher Education Press}, + Title = {Water-soluble BODIPY and aza-BODIPY dyes: synthetic progress and applications}, + Url = {http://dx.doi.org/10.1007/s11705-014-1445-7}, + Volume = {8}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11705-014-1445-7}} + +@article{Jia15, + Author = {Jiang, Xin-Dong and Zhao, Jiuli and Xi, Dongmei and Yu, Haifeng and Guan, Jian and Li, Shuang and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2015-06-04 11:53:45 +0000}, + Date-Modified = {2016-10-08 17:30:51 +0000}, + Doi = {10.1002/chem.201406535}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, phosphorus, photophysical properties, PODIPY, water soluble}, + Number = {16}, + Pages = {6079--6082}, + Publisher = {WILEY-VCH Verlag}, + Title = {A New Water-Soluble Phosphorus-Dipyrromethene and Phosphorus-Azadipyrromethene Dye: PODIPY/aza-PODIPY}, + Url = {http://dx.doi.org/10.1002/chem.201406535}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201406535}} + +@article{Mom15, + Author = {Momeni, Mohammad R. and Brown, Alex}, + Date-Added = {2015-06-04 11:22:07 +0000}, + Date-Modified = {2016-03-17 10:00:05 +0000}, + Doi = {10.1021/ct500775r}, + Eprint = {http://dx.doi.org/10.1021/ct500775r}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2619--2632}, + Title = {Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods}, + Url = {http://dx.doi.org/10.1021/ct500775r}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500775r}} + +@article{Lau15, + Author = {Laurent, Ad{\`e}leD. and Blondel, Aymeric and Jacquemin, Denis}, + Date-Added = {2015-06-02 13:32:17 +0000}, + Date-Modified = {2018-03-02 03:57:11 +0000}, + Doi = {10.1007/s00214-015-1676-9}, + Eid = {76}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {TD-DFT; ADC; EOM-CC; CIS(D ); Basis set}, + Language = {English}, + Number = {6}, + Pages = {76}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Choosing an Atomic Basis Set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD Calculations of Low-Lying Excited States of Organic Dyes}, + Url = {http://dx.doi.org/10.1007/s00214-015-1676-9}, + Volume = {134}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1676-9}} + +@article{Jac15a, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Added = {2015-06-02 12:15:00 +0000}, + Date-Modified = {2017-02-02 15:00:51 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3290--3304}, + Title = {Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set}, + Volume = {11}, + Year = {2015}} + +@article{Wol13, + Author = {Wolf, Jannic and Ebersp{\"a}cher, Iris and Groth, Ulrich and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:44 +0000}, + Date-Modified = {2015-05-28 12:36:48 +0000}, + Doi = {10.1021/jo401065b}, + Eprint = {http://dx.doi.org/10.1021/jo401065b}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8366-8375}, + Title = {Synthesis and Photoswitching Studies of OPE-Embedded Difurylperfluorocyclopentenes}, + Url = {http://dx.doi.org/10.1021/jo401065b}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401065b}} + +@article{Sys11, + Author = {Sysoiev, Dmytro and Fedoseev, Artem and Kim, Youngsang and Exner, Thomas E. and Boneberg, Johannes and Huhn, Thomas and Leiderer, Paul and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E.}, + Date-Added = {2015-05-28 12:36:24 +0000}, + Date-Modified = {2015-05-28 12:36:29 +0000}, + Doi = {10.1002/chem.201003716}, + Issn = {1521-3765}, + Journal = {Chem. - Eur. J.}, + Keywords = {electrocyclic reactions, molecular electronics, photochromism, photoswitches, surface plasmon resonance}, + Number = {24}, + Pages = {6663--6672}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended Ï€-Systems}, + Url = {http://dx.doi.org/10.1002/chem.201003716}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003716}} + +@article{Sys12, + Abstract = {Several difurylperfluorocyclobutenes showing reversible photochromism were synthesized. In comparison to their cyclopentene homologues they show enhanced quantum yields for ring opening but reduced quantum yields for ring closure. X-ray structure analysis and quantum chemical calculations provide a conclusive explanation for such a behaviour.}, + Author = {Sysoiev, Dmytro and Yushchenko, Tetyana and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E. and Exner, Thomas E. and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:06 +0000}, + Date-Modified = {2015-05-28 12:36:11 +0000}, + Doi = {10.1039/C2CC35726G}, + Issue = {92}, + Journal = {Chem. Commun.}, + Pages = {11355-11357}, + Publisher = {The Royal Society of Chemistry}, + Title = {Pronounced effects on switching efficiency of diarylcycloalkenes upon cycloalkene ring contraction}, + Url = {http://dx.doi.org/10.1039/C2CC35726G}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35726G}} + +@article{Str05, + Author = {Strokach, Yu.P. and Valova, T.M. and Golotyuk, Z.O. and Barachevsky, V.A. and Kuznetsova, O.Yu. and Yarovenko, V.N. and Semenov, S.L. and Zavarzin, I.V. and Shirinian, V.Z. and Krayushkin, M.M.}, + Date-Added = {2015-05-28 09:15:23 +0000}, + Date-Modified = {2015-05-28 09:15:29 +0000}, + Doi = {10.1134/1.2113372}, + Issn = {0030-400X}, + Journal = {Opt. Spectrosc.}, + Number = {4}, + Pages = {573-578}, + Publisher = {Nauka/Interperiodica}, + Title = {A comparative study of the spectral and kinetic properties of photochromic dihetarylethenes based on maleic anhydride and maleimide}, + Url = {http://dx.doi.org/10.1134/1.2113372}, + Volume = {99}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/1.2113372}} + +@article{Osh08, + Author = {Ohsumi, Masato and Hazama, Masaki and Fukaminato, Tuyoshi and Irie, Masahiro}, + Date-Added = {2015-05-28 09:14:45 +0000}, + Date-Modified = {2015-05-28 09:14:49 +0000}, + Doi = {10.1039/B802780C}, + Issue = {28}, + Journal = {Chem. Commun.}, + Pages = {3281-3283}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photocyclization reaction of a diarylmaleimide derivative in polar solvents}, + Url = {http://dx.doi.org/10.1039/B802780C}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B802780C}} + +@article{Yua13, + Abstract = {The palladium-catalysed direct di-heteroarylation of 1{,}2-dichloroperfluorocyclohexene with a variety of heteroarenes gives rise in to a new family of 1{,}2-di(heteroaryl)perfluorocyclohexenes. These derivatives do not exhibit photoreactivity and this unexpected outcome is explained by calculations demonstrating the lack of reactive isomers.}, + Author = {Yuan, Kedong and Boixel, Julien and Le Bozec, Hubert and Boucekkine, Abdou and Doucet, Henri and Guerchais, Veronique and Jacquemin, Denis}, + Date-Added = {2015-05-22 13:49:53 +0000}, + Date-Modified = {2015-05-22 13:49:57 +0000}, + Doi = {10.1039/C3CC43754J}, + Issue = {72}, + Journal = {Chem. Commun.}, + Pages = {7896-7898}, + Publisher = {The Royal Society of Chemistry}, + Title = {Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation{,} experimental and theoretical studies on their photoreactivity}, + Url = {http://dx.doi.org/10.1039/C3CC43754J}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC43754J}} + +@misc{zzz-benja-2, + Date-Added = {2015-05-22 06:47:49 +0000}, + Date-Modified = {2015-05-22 06:47:49 +0000}, + Note = {By ``valence-bond-like'' states, we mean diabatic states that cross each other, like in the Woodward-Hoffmann view.}} + +@misc{zzz-benja-1, + Date-Added = {2015-05-22 06:35:19 +0000}, + Date-Modified = {2015-05-22 08:34:01 +0000}, + Note = {More mathematically: the $x$ coordinate is such that $0 \leq x \leq 1 \leftrightarrow \{ 1 \geq x_A \geq 0, x_B=1 \}$; $1 \leq x \leq 2 \leftrightarrow \{ x_A=0, 1 \geq x_B \geq 0 \};$ $2 \leq x \leq 3 \leftrightarrow \{ 0 \leq x_A \leq 1, x_B=0 \};$ and $3 \leq x \leq 4 \leftrightarrow \{ x_A=1, 0 \leq x_B \leq1 \};$.}} + +@article{Per11e, + Abstract = {Using a combination of Time-Dependent Density Functional Theory calculations and molecular orbital analysis, the electronic properties of two diarylethene dimers have been investigated in all their possible forms (doubly closed, closed-open and doubly open). The selected ab initio method allows to systematically reproduce the measured spectral features with a remarkable accuracy, and to gain insights into the observed full or partial photochromism. Indeed, in the first dimer, the two \{DA\} are mostly independent, whereas in the second, the photochromism is lost due to the Ï€-conjugation. In this second case, the fluorescence spectrum has been simulated with TD-DFT as well. }, + Author = {Aur{\'e}lie Perrier and Fran{\c c}ois Maurel and Denis Jacquemin}, + Date-Added = {2015-05-21 11:45:03 +0000}, + Date-Modified = {2015-05-21 11:45:17 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {129 - 133}, + Title = {Nature of the excited states in large photochromic dimers: A TD-DFT examination}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Volume = {509}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}} + +@misc{zzz-benja-3, + Date-Added = {2015-05-21 09:11:12 +0000}, + Date-Modified = {2015-05-22 06:48:10 +0000}, + Note = {For instance, for the dyad of Ref. \citenum{Kai02} presenting two DTEs linked through an ethynyl moiety, at a closed-open geometry, CO corresponds to $S_0$, OO to $S_1$, but CC mostly corresponds to $S_5$ (see Ref. \citenum{Fih15b} for more details).}} + +@article{Fih14b, + Author = {Fihey, Arnaud and Kloss, Benedikt and Perrier, Aur\'{e}lie and Maurel, Fran{\c c}ois}, + Date-Added = {2015-05-20 14:50:54 +0000}, + Date-Modified = {2015-05-20 14:50:59 +0000}, + Doi = {10.1021/jp501542m}, + Eprint = {http://dx.doi.org/10.1021/jp501542m}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {4695--4706}, + Title = {Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Aun--Dithienylethene Systems (n = 3, 19, 25)}, + Url = {http://dx.doi.org/10.1021/jp501542m}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501542m}} + +@article{Fih14, + Author = {Fihey, Arnaud and Maurel, Francois and Perrier, Aur\'{e}lie}, + Date-Added = {2015-05-20 14:50:44 +0000}, + Date-Modified = {2015-05-20 14:50:47 +0000}, + Doi = {10.1039/C4CP03287J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26240--26251}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT Study of a New Class of Gold Nanocluster-Photochrome Multi-Functional Switches}, + Url = {http://dx.doi.org/10.1039/C4CP03287J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03287J}} + +@article{Pay14, + Author = {Payton, John L. and Morton, Seth M. and Moore, Justin E. and Jensen, Lasse}, + Date-Added = {2015-05-20 14:46:06 +0000}, + Date-Modified = {2015-05-20 14:46:10 +0000}, + Doi = {10.1021/ar400075r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar400075r}, + Journal = {Acc. Chem. Res.}, + Number = {1}, + Pages = {88-99}, + Title = {A Hybrid Atomistic Electrodynamics--Quantum Mechanical Approach for Simulating Surface-Enhanced Raman Scattering}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar400075r}} + +@article{Myr08, + Author = {Myroshnychenko, Viktor and Rodriguez-Fernandez, Jessica and Pastoriza-Santos, Isabel and Funston, Alison M. and Novo, Carolina and Mulvaney, Paul and Liz-Marzan, Luis M. and Garcia de Abajo, F. Javier}, + Date-Added = {2015-05-20 14:45:23 +0000}, + Date-Modified = {2015-05-20 14:45:29 +0000}, + Doi = {10.1039/B711486A}, + Issue = {9}, + Journal = {Chem. Soc. Rev.}, + Pages = {1792-1805}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modelling the Optical Response of Gold Nanoparticles}, + Url = {http://dx.doi.org/10.1039/B711486A}, + Volume = {37}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B711486A}} + +@article{Lin03, + Author = {Link, Stephan and El-Sayed, Mostafa A.}, + Date-Added = {2015-05-20 14:44:42 +0000}, + Date-Modified = {2015-05-20 14:44:47 +0000}, + Doi = {10.1146/annurev.physchem.54.011002.103759}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.54.011002.103759}, + Journal = {Annu. Rev. Phys. Chem.}, + Number = {1}, + Pages = {331-366}, + Title = {Optical Properties and Ultrafast Dynamics of Metallic Nanocrystals}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Volume = {54}, + Year = {2003}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.54.011002.103759}} + +@article{Nis11, + Author = {Nishi, Hiroyasu and Asahi, Tsuyoshi and Kobatake, Seiya}, + Date-Added = {2015-05-20 14:44:07 +0000}, + Date-Modified = {2015-05-20 14:44:11 +0000}, + Doi = {10.1021/jp111807k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp111807k}, + Journal = {J. Phys. Chem. C}, + Number = {11}, + Pages = {4564-4570}, + Title = {Enhanced One-Photon Cycloreversion Reaction of Diarylethenes near Individual Gold Nanoparticles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp111807k}} + +@article{Kim06, + Author = {Eunkyoung Kim and Miyoung Kim and Kyongtae Kim}, + Date-Added = {2015-05-20 14:35:59 +0000}, + Date-Modified = {2015-05-20 14:36:13 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2006.04.089}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Number = {29}, + Pages = {6814 - 6821}, + Title = {Diarylethenes with intramolecular donor--acceptor structures for photo-induced electrochemical change}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Volume = {62}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2006.04.089}} + +@article{Iri00, + Author = {Irie, Masahiro and Lifka, Thorsten and Kobatake, Seiya and Kato, Nobuo}, + Date-Added = {2015-05-20 14:35:28 +0000}, + Date-Modified = {2015-05-20 14:35:34 +0000}, + Doi = {10.1021/ja993181h}, + Eprint = {http://dx.doi.org/10.1021/ja993181h}, + Journal = {J. Am. Chem. Soc.}, + Number = {20}, + Pages = {4871-4876}, + Title = {Photochromism of 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase}, + Url = {http://dx.doi.org/10.1021/ja993181h}, + Volume = {122}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja993181h}} + +@article{Wan12b, + Abstract = {Novel photochromic diarylethene dimers containing dithieno[3,2-b:2′3′-d]thiophene were synthesized and their photochromic properties were studied in solution as well as in the crystalline phase. Only the isomer with the diarylethene units one in open-form and one in closed-form was produced upon irradiation with ultraviolet light because of the intramolecular excitation energy transfer in this isomer. Their electrochemical properties were also investigated associating with computational studies. }, + Author = {Hongke Wang and Wei Xu and Daoben Zhu}, + Date-Added = {2015-05-20 13:47:33 +0000}, + Date-Modified = {2015-05-20 13:47:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.08.026}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Intramolecular excitation energy transfer}, + Number = {42}, + Pages = {8719--8723}, + Title = {Synthesis and photochromic reactivity of a new class of photochromic diarylethene dimer-containing dithieno[3,2-b:2′3′-d]thiophene}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Volume = {68}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.08.026}} + +@misc{zzz-bse-2, + Date-Added = {2015-05-20 06:39:54 +0000}, + Date-Modified = {2015-05-21 07:12:01 +0000}, + Note = {Note that here the wording multiple-excitations character refers to excitations that cannot be obtained accurately by a linear combination of determinants obtained by promoting a single-electron from the ground-state Hartree-Fock Slater determinant. This follows the coupled-cluster ``single excitation'' $T_1$ percentage that gives the weight of such determinants in the excited-state many-body wave functions. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Eli11, + Abstract = {The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for \{TDDFT\} today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. }, + Author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra}, + Date-Added = {2015-05-19 20:50:36 +0000}, + Date-Modified = {2015-05-20 06:19:34 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Adiabatic approximation}, + Number = {1}, + Pages = {110--119}, + Title = {Perspectives on double-excitations in \{TDDFT\}}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Kov14, + Author = {Koval, P. and Foerster, D. and S\'anchez-Portal, D.}, + Date-Added = {2015-05-19 20:49:32 +0000}, + Date-Modified = {2017-01-18 03:17:31 +0000}, + Doi = {10.1103/PhysRevB.89.155417}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {19}, + Pages = {155417}, + Publisher = {American Physical Society}, + Title = {Fully Self-Consistent $GW$ and Quasiparticle Self-Consistent $GW$ for Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Volume = {89}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.89.155417}} + +@article{Kra15, + Author = {Katharina Krause and Michael E. Harding and Wim Klopper}, + Date-Added = {2015-05-19 20:47:48 +0000}, + Date-Modified = {2017-01-18 03:17:49 +0000}, + Doi = {10.1080/00268976.2015.1025113}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Journal = {Mol. Phys.}, + Pages = {1952--1960}, + Title = {Coupled-Cluster Reference Values for the GW27 and GW100 Test Sets for the Assessment of GW Methods}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1025113}} + +@article{Nak08, + Abstract = {This paper presents a review of our reported theoretical studies that we performed to identify experimental spectroscopic data (NMR, Raman, IR, and ESR), find applications that utilize transport property (hole and electron), design the environmental field effect around a molecule (polymer and crystal), and to elucidate nonlinear response properties. Moreover, new results on thermal stability and reaction in crystalline state are also included. We put emphasis on how theoretical studies on photochromic systems contributed to an understanding of the experimental data on a molecular level. }, + Author = {Shinichiro Nakamura and Satoshi Yokojima and Kingo Uchida and Tsuyoshi Tsujioka and Alexander Goldberg and Akinori Murakami and Keiko Shinoda and Masayoshi Mikami and Takao Kobayashi and Seiya Kobatake and Kenji Matsuda and Masahiro Irie}, + Date-Added = {2015-05-19 17:55:25 +0000}, + Date-Modified = {2015-05-19 17:55:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Molecular orbital}, + Note = {Special Issue Perspectives on Photochromism from ISOP'07, Vancouver, Canada, 7-10 October 2007}, + Number = {1}, + Pages = {10--18}, + Title = {Theoretical investigation on photochromic diarylethene: A short review}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Volume = {200}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}} + +@article{Son12, + Author = {Song, Ping and Gao, Ai-Hua and Zhou, Pan-Wang and Chu, Tian-Shu}, + Date-Added = {2015-05-19 17:49:08 +0000}, + Date-Modified = {2015-05-19 17:49:15 +0000}, + Doi = {10.1021/jp302535m}, + Eprint = {http://dx.doi.org/10.1021/jp302535m}, + Journal = {J. Phys. Chem. A}, + Number = {22}, + Pages = {5392-5397}, + Title = {Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene}, + Url = {http://dx.doi.org/10.1021/jp302535m}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp302535m}} + +@article{Ma13, + Author = {Teng-Ying Ma and Na-Na Ma and Li-Kai Yan and Wei Guan and Zhong-Min Su}, + Date-Added = {2015-05-19 17:48:05 +0000}, + Date-Modified = {2015-05-19 17:48:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Density functional theory}, + Number = {0}, + Pages = {110--115}, + Title = {Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Volume = {40}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}} + +@article{Tia14, + Author = {Dong-Mei Tian and Na-Na Ma and Wen-Yong Wang and Jiao Wang and Chang-Li Zhu and Yong-Qing Qiu}, + Date-Added = {2015-05-19 17:39:33 +0000}, + Date-Modified = {2015-05-19 17:39:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}, + Issn = {0022-328X}, + Journal = {J. Organomet. Chem.}, + Keywords = {\{DFT\}}, + Number = {0}, + Pages = {100 - 106}, + Title = {Mechanistic insight into the second-order nonlinear optical properties of Ru-coordinated \{DTE\} complexes: Photoisomerization, redox, and protonation switches}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Volume = {772--773}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}} + +@article{Boi15, + Abstract = {An unprecedented DTE-based Pt(ii) complex{,} 2(o){,} which stands as the first example of a sequential double nonlinear optical switch{,} induced first by protonation and next upon irradiation with UV light is presented.}, + Author = {Boixel, Julien and Guerchais, Veronique and Le Bozec, Hubert and Chantzis, Agisilaos and Jacquemin, Denis and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique}, + Date-Added = {2015-05-19 17:32:16 +0000}, + Date-Modified = {2015-05-19 17:32:20 +0000}, + Doi = {10.1039/C5CC01893E}, + Issue = {37}, + Journal = {Chem. Commun.}, + Pages = {7805-7808}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(ii) complex}, + Url = {http://dx.doi.org/10.1039/C5CC01893E}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC01893E}} + +@article{Her15, + Author = {Herder, Martin and Schmidt, Bernd M. and Grubert, Lutz and P{\"a}tzel, Michael and Schwarz, Jutta and Hecht, Stefan}, + Date-Added = {2015-05-19 13:02:49 +0000}, + Date-Modified = {2015-05-19 13:03:00 +0000}, + Doi = {10.1021/ja513027s}, + Eprint = {http://dx.doi.org/10.1021/ja513027s}, + Journal = {J. Am. Chem. Soc.}, + Number = {7}, + Pages = {2738--2747}, + Title = {Improving the Fatigue Resistance of Diarylethene Switches}, + Url = {http://dx.doi.org/10.1021/ja513027s}, + Volume = {137}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja513027s}} + +@article{Cha14e, + Author = {Chantzis, Agisilaos and Cerezo, Javier and Perrier, Aur{\'e}lie and Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2015-05-19 12:08:20 +0000}, + Date-Modified = {2015-05-19 12:08:32 +0000}, + Doi = {10.1021/ct500371u}, + Eprint = {http://dx.doi.org/10.1021/ct500371u}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3944-3957}, + Title = {Optical Properties of Diarylethenes with TD-DFT: 0--0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes}, + Url = {http://dx.doi.org/10.1021/ct500371u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500371u}} + +@article{Zha13f, + Author = {Zhang, Meng-Ying and Wang, Cun-Huan and Wang, Wen-Yong and Ma, Na-Na and Sun, Shi-Ling and Qiu, Yong-Qing}, + Date-Added = {2015-05-19 12:06:01 +0000}, + Date-Modified = {2015-05-19 12:06:23 +0000}, + Doi = {10.1021/jp4041265}, + Eprint = {http://dx.doi.org/10.1021/jp4041265}, + Journal = {J. Phys. Chem. A}, + Number = {47}, + Pages = {12497-12510}, + Title = {Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, Ï€-Conjugated Influence, and Photoisomerization Switch}, + Url = {http://dx.doi.org/10.1021/jp4041265}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4041265}} + +@article{Ord12, + Abstract = {The photoinduced ring-closure/ring-opening reactions of a series of bis-dithienylethene derivatives{,} as free ligands and Zn(ii)-complexes{,} are investigated by resorting to theoretical (time-dependent density functional theory) and kinetic analyses in solution. The originality of the system stems from the tunability of the photoreaction quantum yields and conversion yields as a function of the electronic structure. The latter could be varied by modifying the electron-donating character of the DTE-end substituents La-da-d (o{,}o) (a{,} D = H; b{,} D = OMe; c{,} D = NMe2; d{,} D = NBu2) and/or the Lewis character of the metal ion center Laa--ddZnX2 (o{,}o) (La-ca-c{,} X = OAc; Lddd{,} X = Cl). The orbital description of the doubly-open form (o{,}o) and half-closed form (o{,}c) predicts that double closure to the form (c{,}c) would occur using UV irradiation. Photokinetic studies on the complete series demonstrate that photocyclization proceeds following a sequential ring closure mechanism. They clearly point out distinct quantum yields for the first and second ring closures{,} the latter being characterized by a significantly lower value. Dramatic decrease in both the quantum yields of the ring-closure and ring-opening processes is demonstrated for the complex LddZnCl22 exhibiting the strongest charge-transfer character in the series investigated. These studies show that this series of DTE derivatives provides an efficient strategy to tune the photochromic properties through the combination of the electron-donor and electron-acceptor (D-A) groups.}, + Author = {Ordronneau, Lucie and Aubert, Vincent and Metivier, Remi and Ishow, Elena and Boixel, Julien and Nakatani, Keitaro and Ibersiene, Fatima and Hammoutene, Dalila and Boucekkine, Abdou and Le Bozec, Hubert and Guerchais, Veronique}, + Date-Added = {2015-05-19 12:04:29 +0000}, + Date-Modified = {2015-05-19 12:04:32 +0000}, + Doi = {10.1039/C2CP23333A}, + Issue = {8}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2599-2605}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tunable double photochromism of a family of bis-DTE bipyridine ligands and their dipolar Zn complexes}, + Url = {http://dx.doi.org/10.1039/C2CP23333A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23333A}} + +@article{Boi14, + Author = {Boixel, Julien and Guerchais, V{\'e}ronique and Le Bozec, Hubert and Jacquemin, Denis and Amar, Anissa and Boucekkine, Abdou and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique and Righetto, Stefania and De Angelis, Roberta}, + Date-Added = {2015-05-19 12:03:05 +0000}, + Date-Modified = {2015-05-19 12:03:12 +0000}, + Doi = {10.1021/ja4131615}, + Eprint = {http://dx.doi.org/10.1021/ja4131615}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {5367-5375}, + Title = {Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes}, + Url = {http://dx.doi.org/10.1021/ja4131615}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja4131615}} + +@article{Alo10, + Author = {Alo{\"\i}se, St{\'e}phane and Sliwa, Michel and Pawlowska, Zuzanna and R{\'e}hault, Julien and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aur{\'e}lie and Maurel, Fran{\c c}ois and Yamaguchi, Shouhei and Takeshita, Michinori}, + Date-Added = {2015-05-19 12:01:15 +0000}, + Date-Modified = {2015-05-19 12:01:20 +0000}, + Doi = {10.1021/ja910813x}, + Eprint = {http://dx.doi.org/10.1021/ja910813x}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {7379-7390}, + Title = {Bridged Photochromic Diarylethenes Investigated by Ultrafast Absorption Spectroscopy: Evidence for Two Distinct Photocyclization Pathways}, + Url = {http://dx.doi.org/10.1021/ja910813x}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja910813x}} + +@article{Aub11, + Author = {Aubert, Vincent and Ordronneau, Lucie and Escadeillas, Muriel and Williams, J. A. Gareth and Boucekkine, Abdou and Coulaud, Esther and Dragonetti, Claudia and Righetto, Stefania and Roberto, Dominique and Ugo, Renato and Valore, Adriana and Singh, Anu and Zyss, Joseph and Ledoux-Rak, Isabelle and Le Bozec, Hubert and Guerchais, V{\'e}ronique}, + Date-Added = {2015-05-19 12:00:41 +0000}, + Date-Modified = {2015-05-19 12:00:53 +0000}, + Doi = {10.1021/ic2002892}, + Eprint = {http://dx.doi.org/10.1021/ic2002892}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5027--5038}, + Title = {Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable?}, + Url = {http://dx.doi.org/10.1021/ic2002892}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic2002892}} + +@article{Han02, + Author = {Hania, P. R. and Telesca, R. and Lucas, L. N. and Pugzlys, A. and van Esch, J. and Feringa, B. L. and Snijders, J. G. and Duppen, K.}, + Date-Added = {2015-05-19 11:57:35 +0000}, + Date-Modified = {2015-05-19 11:57:51 +0000}, + Doi = {10.1021/jp020903+}, + Eprint = {http://dx.doi.org/10.1021/jp020903+}, + Journal = {J. Phys. Chem. A}, + Number = {37}, + Pages = {8498-8507}, + Title = {An Optical and Theoretical Investigation of the Ultrafast Dynamics of a Bisthienylethene-Based Photochromic Switch}, + Url = {http://dx.doi.org/10.1021/jp020903+}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp020903+}} + +@article{Mat15, + Abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles{,} leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1{,}2-bis-(3-thienyl)-ethene. Specifically{,} using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn){,} is considered in detail. We find an unusual low-energy pathway{,} which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, + Author = {Matis, Jochen Rene and Schonborn, Jan Boyke and Saalfrank, Peter}, + Date-Added = {2015-05-19 11:53:51 +0000}, + Date-Modified = {2015-05-19 11:53:54 +0000}, + Doi = {10.1039/C5CP00987A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, + Url = {http://dx.doi.org/10.1039/C5CP00987A}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00987A}} + +@article{Wie14b, + Abstract = {Photochromism allows for reversible light-induced conversion of a molecular species into a different form with significantly altered optical properties. One promising compound that excels with high fatigue resistance and shows its photochromic functionality both in solution and in molecular solid films is the diarylethene derivative CMTE. Here we present a comprehensive study of its photophysical properties with density-functional theory based methods and benchmark the results against higher-level quantum-chemical approaches and experiments. In addition to static properties such as optical absorption{,} perceived color{,} and refractive index{,} we also investigate reaction dynamics based on non-adiabatic ab initio molecular dynamics. This gives detailed insight into the molecules{'} ultrafast reaction dynamics and enables us to extract reaction time scales and quantum yields for the observed electrocyclic reaction following photoexcitation.}, + Author = {Wiebeler, Christian and Bader, Christina A. and Meier, Cedrik and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:47:40 +0000}, + Date-Modified = {2015-05-19 11:47:46 +0000}, + Doi = {10.1039/C3CP55490B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14531-14538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical spectrum{,} perceived color{,} refractive index{,} and non-adiabatic dynamics of the photochromic diarylethene CMTE}, + Url = {http://dx.doi.org/10.1039/C3CP55490B}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP55490B}} + +@article{Ise15, + Author = {Isegawa, Miho and Morokuma, Keiji}, + Date-Added = {2015-05-19 11:47:03 +0000}, + Date-Modified = {2015-05-19 11:47:10 +0000}, + Doi = {10.1021/jp511474f}, + Eprint = {http://dx.doi.org/10.1021/jp511474f}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25706681}, + Number = {18}, + Pages = {4191-4199}, + Title = {Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin--Flip Time-Dependent Density Functional Study}, + Url = {http://dx.doi.org/10.1021/jp511474f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511474f}} + +@article{Wie14, + Author = {Wiebeler, Christian and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:45:44 +0000}, + Date-Modified = {2015-05-19 11:45:55 +0000}, + Doi = {10.1021/jp506316w}, + Eprint = {http://dx.doi.org/10.1021/jp506316w}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25140609}, + Number = {36}, + Pages = {7816--7823}, + Title = {Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}, + Url = {http://dx.doi.org/10.1021/jp506316w}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp506316w}} + +@article{Nak07, + Author = {Nakamura, Shinichiro and Kobayashi, Takao and Takata, Atsushi and Uchida, Kingo and Asano, Yukako and Murakami, Akinori and Goldberg, Alexander and Guillaumont, Dominique and Yokojima, Satoshi and Kobatake, Seiya and Irie, Masahiro}, + Date-Added = {2015-05-19 11:05:00 +0000}, + Date-Modified = {2015-05-19 11:05:09 +0000}, + Doi = {10.1002/poc.1245}, + Issn = {1099-1395}, + Journal = {J. Phys. Org. Chem.}, + Keywords = {photochromism, quantum yield, theoretical study, potential energy surface}, + Number = {11}, + Pages = {821--829}, + Publisher = {John Wiley & Sons, Ltd.}, + Title = {Quantum yields and potential energy surfaces: a theoretical study}, + Url = {http://dx.doi.org/10.1002/poc.1245}, + Volume = {20}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/poc.1245}} + +@article{Per13b, + Author = {Perrier, Aur{\'e}lie and Aloise, St{\'e}phane and Olivucci, Massimo and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:31 +0000}, + Date-Modified = {2015-05-19 10:56:43 +0000}, + Doi = {10.1021/jz401009b}, + Eprint = {http://dx.doi.org/10.1021/jz401009b}, + Journal = {J. Phys. Chem. Lett.}, + Number = {13}, + Pages = {2190-2196}, + Title = {Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction}, + Url = {http://dx.doi.org/10.1021/jz401009b}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz401009b}} + +@article{Men14, + Abstract = {The photochromic properties of diarylethenes{,} some of the most studied class of molecular switches{,} are known to be controlled by non-adiabatic decay at a conical intersection seam. Nevertheless{,} as their fatigue-reaction mechanism - leading to non-photochromic products - is yet to be understood{,} we investigate the photo-chemical formation of the so-called by-product isomer using three complementary computational methods (MMVB{,} CASSCF and CASPT2) on three model systems of increasing complexity. We show that for the ring-opening reaction a transition state on S1(2A) involving bond breaking of the penta-ring leads to a low energy S1(2A)/S0(1A) conical intersection seam{,} which lies above one of the transition states leading to the by-product isomer on the ground state. Therefore{,} radiationless decay and subsequent side-product formation can take place explaining the photo-degradation responsible for the by-product generation in diarylethene-type molecules. The effect of dynamic electron correlation and the possible role of inter-system crossing along the penta-ring opening coordinate are discussed as well.}, + Author = {Mendive-Tapia, David and Perrier, Aurelie and Bearpark, Michael J. and Robb, Michael A. and Lasorne, Benjamin and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:04 +0000}, + Date-Modified = {2015-05-19 10:56:07 +0000}, + Doi = {10.1039/C4CP03001J}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18463-18471}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes}, + Url = {http://dx.doi.org/10.1039/C4CP03001J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03001J}} + +@article{Iri14, + Author = {Irie, Masahiro and Fukaminato, Tuyoshi and Matsuda, Kenji and Kobatake, Seiya}, + Date-Added = {2015-05-19 09:10:47 +0000}, + Date-Modified = {2016-01-13 09:24:28 +0000}, + Doi = {10.1021/cr500249p}, + Eprint = {http://dx.doi.org/10.1021/cr500249p}, + Journal = {Chem. Rev.}, + Number = {24}, + Pages = {12174-12277}, + Title = {Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators}, + Url = {http://dx.doi.org/10.1021/cr500249p}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500249p}} + +@article{You13, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2015-05-11 07:02:33 +0000}, + Date-Modified = {2015-05-11 07:02:48 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2013}} + +@article{Hsu08, + Author = {Hsu, Chao-Ping and You, Zhi-Qiang and Chen, Hung-C Heng}, + Date-Added = {2015-05-11 07:02:02 +0000}, + Date-Modified = {2015-05-11 07:02:17 +0000}, + Journal = {J. Phys. Chem. C}, + Number = {4}, + Pages = {1204--1212}, + Title = {Characterization of the short-range couplings in excitation energy transfer}, + Volume = {112}, + Year = {2008}} + +@article{Cap12, + Author = {Caprasecca, Stefano and Curutchet, Carles and Mennucci, Benedetta}, + Date-Added = {2015-05-11 07:00:28 +0000}, + Date-Modified = {2015-05-11 07:03:23 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4462--4473}, + Title = {Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach}, + Volume = {8}, + Year = {2012}} + +@article{Cur09, + Author = {Curutchet, Caries and Munoz-Losa, Aurora and Monti, Susanna and Kongsted, Jacob and Scholes, Gregory D and Mennucci, Benedetta}, + Date-Added = {2015-05-11 06:59:41 +0000}, + Date-Modified = {2015-05-11 07:03:05 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {1838--1848}, + Title = {Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model}, + Volume = {5}, + Year = {2009}} + +@article{Pun10, + Author = {Puntoriero, Fausto and Nastasi, Francesco and Campagna, Sebastiano and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:30:29 +0000}, + Date-Modified = {2015-05-10 08:35:15 +0000}, + Doi = {10.1002/chem.201000466}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, energy transfer, fluorene, luminescence, multicomponent reactions}, + Number = {29}, + Pages = {8832--8845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Vectorial Photoinduced Energy Transfer Between Boron--Dipyrromethene (Bodipy) Chromophores Across a Fluorene Bridge}, + Url = {http://dx.doi.org/10.1002/chem.201000466}, + Volume = {16}, + Year = {x}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201000466}} + +@article{Bur13, + Author = {Bura, Thomas and Nastasi, Francesco and Puntoriero, Fausto and Campagna, Sebastiano and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:29:21 +0000}, + Date-Modified = {2015-05-10 08:29:29 +0000}, + Doi = {10.1002/chem.201300413}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridines, Bodipy, dyes/pigments, energy transfer, fluorescence, triptycene}, + Number = {27}, + Pages = {8900--8912}, + Publisher = {WILEY-VCH Verlag}, + Title = {Ultrafast Energy Transfer in Triptycene-Grafted Bodipy Scaffoldings}, + Url = {http://dx.doi.org/10.1002/chem.201300413}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300413}} + +@article{Bon12, + Abstract = {An enantiopure [small alpha]-d-glucopyranoside derivative has been used as a platform to prepare artificial antenna systems based on bodipy subunits. Efficient and ultrafast energy transfer (in the fs and ps time regimes) takes place in the multibodipy systems.}, + Author = {Bonaccorsi, Paola and Aversa, Maria Chiara and Barattucci, Anna and Papalia, Teresa and Puntoriero, Fausto and Campagna, Sebastiano}, + Date-Added = {2015-05-10 08:28:51 +0000}, + Date-Modified = {2015-05-10 08:28:54 +0000}, + Doi = {10.1039/C2CC35555H}, + Issue = {85}, + Journal = {Chem. Commun.}, + Pages = {10550-10552}, + Publisher = {The Royal Society of Chemistry}, + Title = {Artificial light-harvesting antenna systems grafted on a carbohydrate platform}, + Url = {http://dx.doi.org/10.1039/C2CC35555H}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35555H}} + +@article{Pij15, + Author = {Pijper, Thomas C. and Ivashenko, Oleksii and Walko, Martin and Rudolf, Petra and Browne, Wesley R. and Feringa, Ben L.}, + Date-Added = {2015-05-09 13:31:17 +0000}, + Date-Modified = {2015-05-09 13:31:24 +0000}, + Doi = {10.1021/jp512424d}, + Eprint = {http://dx.doi.org/10.1021/jp512424d}, + Journal = {J. Phys. Chem. C}, + Number = {7}, + Pages = {3648-3657}, + Title = {Position and Orientation Control of a Photo- and Electrochromic Dithienylethene Using a Tripodal Anchor on Gold Surfaces}, + Url = {http://dx.doi.org/10.1021/jp512424d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp512424d}} + +@article{Fih15c, + Author = {Fihey, Arnaud and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie}, + Date-Added = {2015-05-09 13:28:23 +0000}, + Date-Modified = {2015-05-09 13:28:31 +0000}, + Doi = {10.1021/acs.jpcc.5b01118}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {9995-10006}, + Title = {Plasmon--Excitation Coupling for Dithienylethene/Gold Nanoparticle Hybrid Systems: A Theoretical Study}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}} + +@article{Fih15b, + Abstract = {Aiming at designing more efficient multiphotochromes{,} we investigate with the help of ab initio tools the impact of the substitution on a series of dimers constituted of two dithienylethene (DTE) moieties{,} strongly coupled to each other through an ethynyl linker. The electronic structure and the optical properties of a large panel of compounds{,} substituted on different positions by various types of electroactive groups{,} have been compared with the aim of designing a dyad in which the three possible isomers (open-open{,} closed-open{,} closed-closed) can be reached. We show that appending the reactive carbons atoms of the DTE core with electroactive groups on one of the two photochromes allows cyclisation to be induced on a specific moiety{,} which leads to the formation of the desired closed-open isomer. Substituting the lateral positions of the thiophene rings provides further control of the topology of the frontier molecular orbitals{,} so that the electronic transition inducing the second ring closure stands out in the spectrum of the intermediate isomer.}, + Author = {Fihey, Arnaud and Jacquemin, Denis}, + Date-Added = {2015-05-09 12:08:17 +0000}, + Date-Modified = {2015-05-22 06:49:35 +0000}, + Doi = {10.1039/C5SC00856E}, + Journal = {Chem. Sci.}, + Pages = {3495--3504}, + Publisher = {The Royal Society of Chemistry}, + Title = {Designing efficient photochromic dithienylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC00856E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC00856E}} + +@article{Fih15a, + Abstract = {Molecular systems encompassing more than one photochromic entity can be used to build highly functional materials{,} thanks to their potential multi-addressability and/or multi-response properties. Over the last decade{,} the synthesis and spectroscopic and kinetic characterisation as well as the modeling of a wide range of multiphotochromes have been achieved in a field that is emerging as a distinct branch of photochemistry. In this review{,} we provide an overview of the available multiphotochromic compounds which use a variety of photoactive building blocks{,} e.g.{,} diarylethene{,} azobenzene{,} spiropyran{,} naphthopyran or fulgimide derivatives. Their efficiency in terms of multi-responsiveness is discussed and several strategies to circumvent the most common limitation (i.e.{,} the loss of photochromism of one part) are described.}, + Author = {Fihey, Arnaud and Perrier, Aurelie and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2015-05-09 10:45:08 +0000}, + Date-Modified = {2016-01-13 18:07:38 +0000}, + Doi = {10.1039/C5CS00137D}, + Journal = {Chem. Soc. Rev.}, + Pages = {3719--3759}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiphotochromic molecular systems}, + Url = {http://dx.doi.org/10.1039/C5CS00137D}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00137D}} + +@article{Men15, + Author = {Mennucci, Benedetta and Scalmani, Giovanni and Jacquemin, Denis}, + Date-Added = {2015-05-09 09:42:30 +0000}, + Date-Modified = {2015-05-09 09:42:50 +0000}, + Doi = {10.1021/acs.jctc.5b00108}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {847--850}, + Title = {Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00108}} + +@article{Ser13, + Author = {T. Serevi{\v c}ius and P. Adom{\.e}nas and O. Adom{\.e}nien{\.e} and R. Rimkus and V. Jankauskas and A. Gruodis and K. Kazlauskas and S. Jur{\v s}{\.e}nas}, + Date-Added = {2015-04-27 07:20:13 +0000}, + Date-Modified = {2015-06-23 11:20:23 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {2}, + Pages = {304--315}, + Title = {Photophysical properties of 2-phenylanthracene and its conformationally-stabilized derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}} + +@article{Xia15, + Abstract = {Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms{,} for example{,} oxygen and nitrogen{,} has been intensely studied experimentally and computationally{,} whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF{,} MS-CASPT2{,} RI-ADC(2){,} OM2/MRCI{,} DFT{,} and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol{,} for which such an ESIPT has been observed experimentally. According to static electronic structure calculations{,} irradiation of 2-phenylphenol populates the bright S1 state{,} which has a rather flat potential in the Franck-Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state{,} one in the enol region and one in the keto region{,} with the latter one substantially lower in energy. After S1 [rightward arrow] S0 internal conversion{,} the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories{,} ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%){,} and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds.}, + Author = {Xia, Shu-Hua and Xie, Bin-Bin and Fang, Qiu and Cui, Ganglong and Thiel, Walter}, + Date-Added = {2015-04-20 14:12:36 +0000}, + Date-Modified = {2015-04-20 14:12:41 +0000}, + Doi = {10.1039/C5CP00101C}, + Issue = {15}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9687-9697}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations}, + Url = {http://dx.doi.org/10.1039/C5CP00101C}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00101C}} + +@article{Zuc10, + Author = {Zucchero, Anthony J. and McGrier, Psaras L. and Bunz, Uwe H. F.}, + Date-Added = {2015-04-02 13:49:03 +0000}, + Date-Modified = {2015-06-23 11:20:03 +0000}, + Doi = {10.1021/ar900218d}, + Eprint = {http://dx.doi.org/10.1021/ar900218d}, + Journal = {Acc. Chem. Res.}, + Number = {3}, + Pages = {397--408}, + Title = {Cross-Conjugated Cruciform Fluorophores}, + Url = {http://dx.doi.org/10.1021/ar900218d}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar900218d}} + +@article{Mas13e, + Author = {Masuda, M. and Maeda, C. and Yoshioka, N.}, + Date-Added = {2015-04-02 13:32:52 +0000}, + Date-Modified = {2015-04-02 13:33:49 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {578--581}, + Title = {Synthesis of Carbazole-Based Selenaporphyrin via Annulation}, + Volume = {15}, + Year = {2013}} + +@article{Epi13, + Author = {Epifanovsky, Evgeny and Zuev, Dmitry and Feng, Xintian and Khistyaev, Kirill and Shao, Yihan and Krylov, Anna I.}, + Date-Added = {2015-04-01 13:36:09 +0000}, + Date-Modified = {2015-04-01 13:36:53 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {134105}, + Title = {General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks}, + Volume = {139}, + Year = {2013}} + +@article{Sun14b, + Author = {Sun, Feiye and Lv, Lily and Huang, Min and Zhou, Zhaohui and Fang, Xiangdong}, + Date-Added = {2015-04-01 13:22:33 +0000}, + Date-Modified = {2015-04-01 13:22:51 +0000}, + Doi = {10.1021/ol502339h}, + Eprint = {http://dx.doi.org/10.1021/ol502339h}, + Journal = {Org. Lett.}, + Note = {PMID: 25226093}, + Number = {19}, + Pages = {5024--5027}, + Title = {Palladium-Catalyzed Cross-Coupling Reactions of 4a,8a-Azaboranaphthalene}, + Url = {http://dx.doi.org/10.1021/ol502339h}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502339h}} + +@misc{zzz-bsef-1, + Date-Added = {2015-03-28 17:15:58 +0000}, + Date-Modified = {2015-09-28 06:24:32 +0000}, + Note = {These six states are: 3 $B_{3u}$ in naphthalene, 4 $A''$ and 5 $A'$ of imidazole, 2 $E'$ of $s$-triazine as well as 7 $A'$ and 8 $A'$ of formamide (using the numbering conventions of Ref. \citenum{Kan14}).}} + +@incollection{Fil15, + Author = {Filatov, M.}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:14:55 +0000}, + Date-Modified = {2015-03-29 09:40:07 +0000}, + Doi = {10.1007/128\_2014\_630}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Ensemble DFT approach to excited states of strongly correlated molecular systems}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Bar15, + Author = {Barbatti, Mario and Crespo-Otero, Rachel}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:13:01 +0000}, + Date-Modified = {2015-08-17 07:53:53 +0000}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Pages = {1-30}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Surface Hopping Dynamics with DFT Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Zie15, + Author = {Ziegler, Tom and Krykunov, Mykhaylo and Seidu, Issaka and Park, YoungChoon}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:12:21 +0000}, + Date-Modified = {2015-03-29 09:39:57 +0000}, + Doi = {10.1007/128\_2014\_611}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Constricted variational density functional theory; Density functional theory; Time-dependent density functional theory}, + Language = {English}, + Pages = {1-35}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Constricted Variational Density Functional Theory Approach to the Description of Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_611}} + +@article{Pic13, + Abstract = {We present mixed quantum-classical simulation of the internal conversion between the lowest energy [small pi][small pi]* (SLa) and n[small pi]* (Sn) excited electronic states in adenine in the gas phase{,} adopting a quadratic vibronic model (QVC){,} parametrized with the help of PBE0 density functional calculations. Our approach is based on a hierarchical representation of the QVC Hamiltonian and a subsequent treatment of the most relevant coordinates at accurate time-dependent quantum level and of the other {'}bath{'} modes at classical level. We predict an ultrafast transfer ([similar]30 fs) of [approximate]75% of the initial population excited on SLa to Sn. Within an adiabatic picture{,} on the same timescale the wave packet concentrates almost completely on the lowest S1 state{,} where however it shows a very broad distribution with different characteristics (due to the different {'}diabatic{'} character). It is shown that the proposed methodology offers a practicable route to describe the quantum dynamics of internal conversion processes in large semi-rigid systems.}, + Author = {Picconi, David and Avila Ferrer, Francisco Jose and Improta, Roberto and Lami, Alessandro and Santoro, Fabrizio}, + Date-Added = {2015-03-28 11:01:50 +0000}, + Date-Modified = {2015-03-28 11:01:59 +0000}, + Doi = {10.1039/C3FD20147C}, + Journal = {Faraday Discuss.}, + Pages = {223--242}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-classical effective-modes dynamics of the [small pi][small pi]* [rightward arrow] n[small pi]* decay in 9H-adenine. A quadratic vibronic coupling model}, + Url = {http://dx.doi.org/10.1039/C3FD20147C}, + Volume = {163}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3FD20147C}} + +@article{Bos10, + Author = {Bostr{\"o}m, Jonas and Delcey, Micka{\"e}l G. and Aquilante, Francesco and Serrano-Andr{\'e}s, Luis and Pedersen, Thomas Bondo and Lindh, Roland}, + Date-Added = {2015-03-27 11:54:38 +0000}, + Date-Modified = {2015-03-27 11:54:50 +0000}, + Doi = {10.1021/ct900612k}, + Eprint = {http://dx.doi.org/10.1021/ct900612k}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {747--754}, + Title = {Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies}, + Url = {http://dx.doi.org/10.1021/ct900612k}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900612k}} + +@article{Aqu08, + Author = {Aquilante, Francesco and Malmqvist, Per-{\AA}ke and Pedersen, Thomas Bondo and Ghosh, Abhik and Roos, Bj{\"o}rn Olof}, + Date-Added = {2015-03-27 11:48:58 +0000}, + Date-Modified = {2015-03-27 11:49:07 +0000}, + Doi = {10.1021/ct700263h}, + Eprint = {http://dx.doi.org/10.1021/ct700263h}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {694-702}, + Title = {Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)}, + Url = {http://dx.doi.org/10.1021/ct700263h}, + Volume = {4}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct700263h}} + +@article{Rau15, + Author = {Raucci, Umberto and Savarese, Marika and Adamo, Carlo and Ciofini, Ilaria and Rega, Nadia}, + Date-Added = {2015-03-24 14:48:14 +0000}, + Date-Modified = {2015-03-24 14:48:28 +0000}, + Doi = {10.1021/jp508947f}, + Eprint = {http://dx.doi.org/10.1021/jp508947f}, + Journal = {J. Phys. Chem. B}, + Pages = {2650--2657}, + Title = {Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1021/jp508947f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp508947f}} + +@article{Pre14, + Author = {Presti, Davide and Labat, Fr{\'e}deric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Menziani, Maria Cristina and Adamo, Carlo}, + Date-Added = {2015-03-24 14:41:57 +0000}, + Date-Modified = {2015-03-24 14:42:07 +0000}, + Doi = {10.1021/ct500868s}, + Eprint = {http://dx.doi.org/10.1021/ct500868s}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5577--5585}, + Title = {Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study}, + Url = {http://dx.doi.org/10.1021/ct500868s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500868s}} + +@article{Hou15, + Author = {Houari, Ym{\`e}ne and Chibani, Siwar and Jacquemin, Denis and Laurent, Ad{\`e}le D.}, + Date-Added = {2015-03-24 14:40:39 +0000}, + Date-Modified = {2015-03-24 14:40:53 +0000}, + Doi = {10.1021/jp505036d}, + Eprint = {http://dx.doi.org/10.1021/jp505036d}, + Journal = {J. Phys. Chem. B}, + Pages = {2180--2192}, + Title = {TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes}, + Url = {http://dx.doi.org/10.1021/jp505036d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp505036d}} + +@article{Wil15, + Author = {Wilbraham, Liam and Savarese, Marika and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-03-24 14:38:26 +0000}, + Date-Modified = {2015-03-24 14:38:48 +0000}, + Doi = {10.1021/jp507425x}, + Eprint = {http://dx.doi.org/10.1021/jp507425x}, + Journal = {J. Phys. Chem. B.}, + Pages = {2459--2466}, + Title = {Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis}, + Url = {http://dx.doi.org/10.1021/jp507425x}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp507425x}} + +@article{Bous12, + Abstract = {The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative description of their magnetic coupling. Based on the analysis of computed spin density patterns, the same computational approach is then applied to the design of new photoswitchable molecules in order to selectively modulate both the strength and the nature of the magnetic coupling. }, + Author = {Diane Bousquet and Cyril Peltier and Charles Masselin and Denis Jacquemin and Carlo Adamo and Ilaria Ciofini}, + Date-Added = {2015-03-24 14:34:13 +0000}, + Date-Modified = {2015-03-24 14:34:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {13--18}, + Title = {A \{DFT\} study of magnetic interactions in photoswitchable systems}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Volume = {542}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}} + +@article{Hah15, + Author = {Hahn, Tobias and Geiger, Johannes and Blase, Xavier and Duchemin, Ivan and Niedzialek, Dorota and Tscheuschner, Steffen and Beljonne, David and B{\"a}ssler, Heinz and K{\"o}hler, Anna}, + Date-Added = {2015-03-23 16:08:55 +0000}, + Date-Modified = {2015-03-23 16:09:03 +0000}, + Doi = {10.1002/adfm.201403784}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {charge--transfer states, donor--acceptor, field-dependent photogeneration, organic photovoltaics}, + Number = {8}, + Pages = {1287--1295}, + Title = {Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?}, + Url = {http://dx.doi.org/10.1002/adfm.201403784}, + Volume = {25}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.201403784}} + +@article{Moh14, + Author = {Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan}, + Date-Added = {2015-03-23 10:08:04 +0000}, + Date-Modified = {2015-03-23 10:08:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4871876}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {204110}, + Title = {Daubechies wavelets for linear scaling density functional theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4871876}} + +@article{Gen08, + Author = {Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold}, + Date-Added = {2015-03-23 10:07:12 +0000}, + Date-Modified = {2015-03-23 10:07:33 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2949547}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014109}, + Title = {Daubechies wavelets as a basis set for density functional pseudopotential calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2949547}} + +@misc{zzz-acetamide, + Date-Added = {2015-03-22 16:16:34 +0000}, + Date-Modified = {2015-03-23 10:08:23 +0000}, + Note = {Comparison with a wavelet-based code (BigDFT \cite{Gen08,Moh14}) indicates that at the DFT level such a state wants to delocalize much more than allowed by the \emph{aug}-cc-pVTZ basis.}} + +@article{Eti14, + Author = {Etienne, Thibaud and Assfeld, Xavier and Monari, Antonio}, + Date-Added = {2015-03-22 14:42:23 +0000}, + Date-Modified = {2015-03-22 14:42:31 +0000}, + Doi = {10.1021/ct500400s}, + Eprint = {http://dx.doi.org/10.1021/ct500400s}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3906-3914}, + Title = {New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge}, + Url = {http://dx.doi.org/10.1021/ct500400s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500400s}} + +@article{Lat14, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-03-22 11:17:32 +0000}, + Date-Modified = {2015-03-28 11:02:53 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Note = {in press.}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Ste14, + Author = {Steffen, Andreas and Costuas, Karine and Boucekkine, Abdou and Thibault, Marie-H{\'e}l{\`e}ne and Beeby, Andrew and Batsanov, Andrei S. and Charaf-Eddin, Azzam and Jacquemin, Denis and Halet, Jean-Fran{\c c}ois and Marder, Todd B.}, + Date-Added = {2015-03-22 11:14:26 +0000}, + Date-Modified = {2015-03-22 11:14:39 +0000}, + Doi = {10.1021/ic501115k}, + Eprint = {http://dx.doi.org/10.1021/ic501115k}, + Journal = {Inorg. Chem.}, + Number = {13}, + Pages = {7055--7069}, + Title = {Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin--Orbit Coupling of the Heavy Atom: The Ligand Dominates}, + Url = {http://dx.doi.org/10.1021/ic501115k}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic501115k}} + +@article{Lan06, + Abstract = {The linear vibronic coupling model has been applied to analyze the spectra of six transition metal complexes: [Pd(SCN)4]2−, [Pt(SCN)4]2−, [PdCl4]2−, [PtCl4]2−, [PdBr4]2−, and [PtBr4]2−. Time-dependent density functional theory (TD-DFT) is used to compute the vibronic parameters. We find that TD-DFT and the linear approximation enable one to understand the shape and structure of the electronic spectra of these molecules. }, + Author = {Etienne Lanthier and Christian Reber and Tucker Carrington Jr.}, + Date-Added = {2015-03-22 11:12:36 +0000}, + Date-Modified = {2015-03-22 11:12:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {90--98}, + Title = {Vibronic coupling in square planar complexes of palladium(II) and platinum(II)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}} + +@article{Hat05b, + Abstract = {An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core-valence basis sets cc-pwCVZ (B-Ne{,} Al-Ar) with = D{,} T{,} Q{,} 5{,} the quintuple- basis sets cc-pV5Z (H-Ar) and cc-pV(5 + d)Z (Al-Ar) and the doubly-polarized valence quadruple- basis sets QZVPP for Li-Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.}, + Author = {Hattig, Christof}, + Date-Added = {2015-03-21 06:34:42 +0000}, + Date-Modified = {2015-03-21 06:34:51 +0000}, + Doi = {10.1039/B415208E}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {59-66}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr}, + Url = {http://dx.doi.org/10.1039/B415208E}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B415208E}} + +@article{Las11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-19 14:42:09 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Rom09b, + Author = {Romaniello, P. and Guyot, S. and Reining, L.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-22 16:18:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3249965}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154111}, + Title = {The self-energy beyond GW: Local and nonlocal vertex corrections}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3249965}} + +@article{Sha15b, + Abstract = {Abstract A convenient potassium tert-butoxide catalyzed addition--elimination reaction has been achieved using exo-cyclic enol ethers and aryl aldehydes as the starting materials. The transition-metal free reaction proceeded smoothly to afford 1,3-dihydroisobenzofuran derivatives with good to excellent yields. More importantly, the resulting products were discovered as novel fluorophores with good fluorescence properties and remarkable Stokes shifts. Changing the nature of the substituents in 1,3-dihydroisobenzofurans derivatives allowed the maximum emission wavelengths to be tuned between 438 and 597 nm and the Stokes shifts varied between 63 and 166 nm. In particular, derivative \{C27\} containing a piperidyl and a cyano group showed the maximum emission wavelength of 597 nm and a Stokes shift of 166 nm. }, + Author = {Xue Song Shang and Deng Yuan Li and Nian Tai Li and Pei Nian Liu}, + Date-Added = {2015-03-19 08:21:37 +0000}, + Date-Modified = {2015-03-19 08:21:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Potassium tert-butoxide}, + Pages = {8--17}, + Title = {A concise synthesis of tunable fluorescent 1,3-dihydroisobenzofuran derivatives as new fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Volume = {114}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}} + +@article{Sef15, + Abstract = {Abstract A series of novel fluorescent arylstyrylimidazo[1,2-a]pyridines was synthesized and fully characterized. All styryl derivatives have an E-configuration of the vinyl double bond as unequivocally shown by 1H \{NMR\} spectroscopy. It was observed that the E isomers are stable in the solid state; however, the derivatives with strong electron donating dialkylamino substituents underwent partial E-Z isomerization in solution at room temperature. The styryl derivatives absorb in the \{UV\} or visible region and emit light with moderate Stokes shifts. These compounds exhibit fluorosolvatochromism, namely the emission band is red shifted with increasing solvent polarity. Moreover, the absorption and emission properties of the styryl derivatives change drastically upon acidification, as the protonation of the nitrogen atoms of the imidazo[1,2-a]pyridine ring increases the donor-acceptor interplay of the Ï€ system. }, + Author = {Zeynel Sefero{\u g}lu and Heiko Ihmels and Ertan {\c S}ahin}, + Date-Added = {2015-03-19 08:03:13 +0000}, + Date-Modified = {2015-06-23 11:20:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Fluorosolvatochromic dyes}, + Pages = {465--473}, + Title = {Synthesis and photophysical properties of fluorescent arylstyrylimidazo[1,2-a]pyridine-based donor-acceptor chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}} + +@inbook{Reb13, + Author = {Rebolini, E. and Toulouse, J. and Savin, A.}, + Date-Added = {2015-03-18 15:33:28 +0000}, + Date-Modified = {2015-03-18 15:36:06 +0000}, + Editor = {Swapan Kumar Ghosh and Pratim Kumar Chattaraj}, + Pages = {367--390}, + Publisher = {CRC Press}, + Title = {Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity}, + Year = {2013}} + +@article{Von96, + Author = {von Barth, Ulf and Holm, Bengt}, + Date-Added = {2015-03-16 19:30:49 +0000}, + Date-Modified = {2015-03-16 19:31:02 +0000}, + Doi = {10.1103/PhysRevB.54.8411}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {0}, + Pages = {8411--8419}, + Publisher = {American Physical Society}, + Title = {Self-consistent GW0 results for the electron gas: Fixed screened potential 0 within the random-phase approximation}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Volume = {54}, + Year = {1996}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.54.8411}} + +@misc{zzz-bse2-2, + Date-Added = {2015-03-16 19:15:20 +0000}, + Date-Modified = {2015-06-23 10:48:07 +0000}, + Note = {Namely: acetonitrile, dimethylformamide, dimethylsulfoxide, ethanol, methanol and water}} + +@article{Qia11, + Author = {Qian, Xiaofeng and Umari, Paolo and Marzari, Nicola}, + Date-Added = {2015-03-16 18:50:58 +0000}, + Date-Modified = {2015-03-16 18:51:01 +0000}, + Doi = {10.1103/PhysRevB.84.075103}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {8}, + Pages = {075103}, + Publisher = {American Physical Society}, + Title = {Photoelectron properties of DNA and RNA bases from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.075103}} + +@article{Roc06, + Author = {Roca-Sanju\'{a}n, Daniel and Rubio, Mercedes and Merch\'{a}n, Manuela and Serrano-Andr\'{e}s, Luis}, + Date-Added = {2015-03-16 18:14:10 +0000}, + Date-Modified = {2015-03-16 18:14:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2336217}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084302}, + Title = {Ab initio determination of the ionization potentials of DNA and RNA nucleobases}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2336217}} + +@article{Abr12, + Author = {Refaely-Abramson, Sivan and Sharifzadeh, Sahar and Govind, Niranjan and Autschbach, Jochen and Neaton, Jeffrey B. and Baer, Roi and Kronik, Leeor}, + Date-Added = {2015-03-15 17:46:52 +0000}, + Date-Modified = {2015-03-15 17:46:55 +0000}, + Doi = {10.1103/PhysRevLett.109.226405}, + Issue = {22}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {6}, + Pages = {226405}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Wei02, + Author = {Weigend, Florian and K\"{o}hn, Andreas and H\"{a}ttig, Christof}, + Date-Added = {2015-03-15 17:32:12 +0000}, + Date-Modified = {2017-01-18 03:25:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1445115}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3175-3183}, + Title = {Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1445115}} + +@article{Coc14, + Author = {Coccia, Emanuele and Varsano, Daniele and Guidoni, Leonardo}, + Date-Added = {2015-03-15 17:29:11 +0000}, + Date-Modified = {2015-03-15 17:29:18 +0000}, + Doi = {10.1021/ct400943a}, + Eprint = {http://dx.doi.org/10.1021/ct400943a}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {501-506}, + Title = {Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Greens Function Theory Calculations on Peridinin}, + Url = {http://dx.doi.org/10.1021/ct400943a}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400943a}} + +@article{Var14, + Author = {Varsano, D. and Coccia, E. and Pulci, O. and Mosca Conte, A. and Guidoni, L.}, + Date-Added = {2015-03-15 17:27:53 +0000}, + Date-Modified = {2017-01-18 03:15:50 +0000}, + Journal = {Comput. Theor. Chem.}, + Pages = {338-346}, + Title = {Ground State Structures and Electronic Excitations of Biological Chromophores at Quantum Monte Carlo/Many Body Green's Function Theory Level}, + Volume = {1040-1041}, + Year = {2014}} + +@article{Kac10, + Author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2015-03-15 17:27:36 +0000}, + Date-Modified = {2017-01-18 03:11:51 +0000}, + Doi = {10.1103/PhysRevB.81.115433}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115433}, + Publisher = {American Physical Society}, + Title = {Diabatic States of a Photoexcited Retinal Chromophore From \textit{Ab Initio} Many-Body Perturbation Theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.115433}} + +@article{Tia08, + Author = {Tiago, Murilo L. and Kent, P. R. C. and Hood, Randolph Q. and Reboredo, Fernando A.}, + Date-Added = {2015-03-15 17:26:27 +0000}, + Date-Modified = {2017-01-18 03:10:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2973627}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084311}, + Title = {Neutral and Charged Excitations in Carbon Fullerenes From First-Principles Many-Body Theories}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2973627}} + +@article{Rom09, + Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.}, + Date-Added = {2015-03-15 17:14:29 +0000}, + Date-Modified = {2015-03-15 17:14:42 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3065669}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044108}, + Title = {Double excitations in finite systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3065669}} + +@article{Ma09b, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2015-03-15 17:13:33 +0000}, + Date-Modified = {2017-01-18 03:11:02 +0000}, + Doi = {10.1103/PhysRevB.80.241405}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {4}, + Pages = {241405}, + Publisher = {American Physical Society}, + Title = {Excited States of Biological Chromophores Studied Using Many-Body Perturbation Theory: Effects of Resonant-Antiresonant Coupling and Dynamical Screening}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.80.241405}} + +@article{Kor14, + Author = {K\"{o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana}, + Date-Added = {2015-03-15 16:53:07 +0000}, + Date-Modified = {2017-02-02 15:01:40 +0000}, + Doi = {10.1021/ct5003658}, + Eprint = {http://dx.doi.org/10.1021/ct5003658}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3934-3943}, + Title = {Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules}, + Url = {http://dx.doi.org/10.1021/ct5003658}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5003658}} + +@article{Tra10, + Author = {Trani, Fabio and Vidal, Julien and Botti, Silvana and Marques, Miguel A. L.}, + Date-Added = {2015-03-15 16:52:21 +0000}, + Date-Modified = {2015-03-15 16:52:24 +0000}, + Doi = {10.1103/PhysRevB.82.085115}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {11}, + Pages = {085115}, + Publisher = {American Physical Society}, + Title = {Band structures of delafossite transparent conductive oxides from a self-consistent $GW$ approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Volume = {82}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.82.085115}} + +@article{Ran12b, + Author = {Rangel, T. and Kecik, D. and Trevisanutto, P. E. and Rignanese, G.-M. and Van Swygenhoven, H. and Olevano, V.}, + Date-Added = {2015-03-15 16:51:43 +0000}, + Date-Modified = {2015-03-15 16:51:47 +0000}, + Doi = {10.1103/PhysRevB.86.125125}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {9}, + Pages = {125125}, + Publisher = {American Physical Society}, + Title = {Band structure of gold from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.125125}} + +@article{Gat07, + Author = {Gatti, Matteo and Bruneval, Fabien and Olevano, Valerio and Reining, Lucia}, + Date-Added = {2015-03-15 16:51:21 +0000}, + Date-Modified = {2015-03-15 16:51:24 +0000}, + Doi = {10.1103/PhysRevLett.99.266402}, + Issue = {26}, + Journal = {Phys. Rev. Lett.}, + Month = {Dec}, + Numpages = {4}, + Pages = {266402}, + Publisher = {American Physical Society}, + Title = {Understanding Correlations in Vanadium Dioxide from First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Volume = {99}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.99.266402}} + +@article{Shi07, + Author = {Shishkin, M. and Kresse, G.}, + Date-Added = {2015-03-15 16:51:02 +0000}, + Date-Modified = {2015-03-15 16:51:06 +0000}, + Doi = {10.1103/PhysRevB.75.235102}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {9}, + Pages = {235102}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$ calculations for semiconductors and insulators}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Volume = {75}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.75.235102}} + +@article{Lis14, + Author = {Lischner, Johannes and Sharifzadeh, Sahar and Deslippe, Jack and Neaton, Jeffrey B. and Louie, Steven G.}, + Date-Added = {2015-03-15 16:47:26 +0000}, + Date-Modified = {2015-03-15 16:47:30 +0000}, + Doi = {10.1103/PhysRevB.90.115130}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {6}, + Pages = {115130}, + Publisher = {American Physical Society}, + Title = {Effects of self-consistency and plasmon-pole models on $GW$ calculations for closed-shell molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.115130}} + +@article{Car13b, + Author = {Caruso, Fabio and Rinke, Patrick and Ren, Xinguo and Rubio, Angel and Scheffler, Matthias}, + Date-Added = {2015-03-15 16:47:04 +0000}, + Date-Modified = {2015-03-15 16:47:15 +0000}, + Doi = {10.1103/PhysRevB.88.075105}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {15}, + Pages = {075105}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$: All-electron implementation with localized basis functions}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.075105}} + +@article{Pha13b, + Author = {Pham, T. Anh and Nguyen, Huy-Viet and Rocca, Dario and Galli, Giulia}, + Date-Added = {2015-03-15 16:46:37 +0000}, + Date-Modified = {2015-03-15 16:46:52 +0000}, + Doi = {10.1103/PhysRevB.87.155148}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {12}, + Pages = {155148}, + Publisher = {American Physical Society}, + Title = {$GW$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Volume = {87}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.87.155148}} + +@article{Bor14, + Author = {Borghi, Giovanni and Ferretti, Andrea and Nguyen, Ngoc Linh and Dabo, Ismaila and Marzari, Nicola}, + Date-Added = {2015-03-15 16:45:58 +0000}, + Date-Modified = {2015-03-15 16:46:01 +0000}, + Doi = {10.1103/PhysRevB.90.075135}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {16}, + Pages = {075135}, + Publisher = {American Physical Society}, + Title = {Koopmans-compliant functionals and their performance against reference molecular data}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.075135}} + +@article{Kum08, + Author = {K\"ummel, Stephan and Kronik, Leeor}, + Date-Added = {2015-03-15 16:45:28 +0000}, + Date-Modified = {2015-03-15 16:45:32 +0000}, + Doi = {10.1103/RevModPhys.80.3}, + Issue = {1}, + Journal = {Rev. Mod. Phys.}, + Month = {Jan}, + Numpages = {0}, + Pages = {3--60}, + Publisher = {American Physical Society}, + Title = {Orbital-dependent density functionals: Theory and applications}, + Url = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Volume = {80}, + Year = {2008}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/RevModPhys.80.3}} + +@article{Hog13, + Author = {Hogan, Conor and Palummo, Maurizia and Gierschner, Johannes and Rubio, Angel}, + Date-Added = {2015-03-15 16:44:49 +0000}, + Date-Modified = {2017-01-18 03:14:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4773582}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024312}, + Title = {Correlation Effects in the Optical Spectra of Porphyrin Oligomer Chains: Exciton Confinement and Length Dependence}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4773582}} + +@article{Kor12, + Author = {K\"orzd\"orfer, Thomas and Marom, Noa}, + Date-Added = {2015-03-15 16:44:05 +0000}, + Date-Modified = {2015-03-15 16:44:08 +0000}, + Doi = {10.1103/PhysRevB.86.041110}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {5}, + Pages = {041110}, + Publisher = {American Physical Society}, + Title = {Strategy for finding a reliable starting point for ${G}_{0}{W}_{0}$ demonstrated for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.041110}} + +@article{Fab11b, + Author = {Faber, Carina and Attaccalite, Claudio and Olevano, V. and Runge, E. and Blase, X.}, + Date-Added = {2015-03-15 16:43:14 +0000}, + Date-Modified = {2017-01-18 03:16:37 +0000}, + Doi = {10.1103/PhysRevB.83.115123}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {5}, + Pages = {115123}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for DNA and RNA Nucleobases}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115123}} + +@article{Hah05, + Author = {Hahn, P. H. and Schmidt, W. G. and Bechstedt, F.}, + Date-Added = {2015-03-15 16:42:23 +0000}, + Date-Modified = {2015-03-15 16:42:27 +0000}, + Doi = {10.1103/PhysRevB.72.245425}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {17}, + Pages = {245425}, + Publisher = {American Physical Society}, + Title = {Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.72.245425}} + +@article{Mar11c, + Author = {Marom, Noa and Moussa, Jonathan E. and Ren, Xinguo and Tkatchenko, Alexandre and Chelikowsky, James R.}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:41:46 +0000}, + Doi = {10.1103/PhysRevB.84.245115}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {15}, + Pages = {245115}, + Publisher = {American Physical Society}, + Title = {Electronic structure of dye-sensitized TiO${}_{2}$ clusters from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.245115}} + +@article{Mar12b, + Author = {Marom, Noa and Caruso, Fabio and Ren, Xinguo and Hofmann, Oliver T. and K\"orzd\"orfer, Thomas and Chelikowsky, James R. and Rubio, Angel and Scheffler, Matthias and Rinke, Patrick}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:42:00 +0000}, + Doi = {10.1103/PhysRevB.86.245127}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {245127}, + Publisher = {American Physical Society}, + Title = {Benchmark of $GW$ methods for azabenzenes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.245127}} + +@article{Ros10b, + Author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.}, + Date-Added = {2015-03-15 16:41:05 +0000}, + Date-Modified = {2015-03-15 16:41:17 +0000}, + Doi = {10.1103/PhysRevB.81.085103}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {10}, + Pages = {085103}, + Publisher = {American Physical Society}, + Title = {Fully self-consistent GW calculations for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.085103}} + +@article{Leg15, + Author = {Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-03-15 16:10:14 +0000}, + Date-Modified = {2015-03-17 07:58:39 +0000}, + Doi = {10.1021/ar500447q}, + Eprint = {http://dx.doi.org/10.1021/ar500447q}, + Journal = {Acc. Chem. Res.}, + Pages = {530--537}, + Title = {Taking Up the Cyanine Challenge with Quantum Tools}, + Url = {http://dx.doi.org/10.1021/ar500447q}, + Volume = {48}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}} + +@article{Bau14, + Author = {Baumeier, Bj\"{o}rn and Rohlfing, Michael and Andrienko, Denis}, + Date-Added = {2015-03-15 16:07:27 +0000}, + Date-Modified = {2015-03-15 16:07:37 +0000}, + Doi = {10.1021/ct500479f}, + Eprint = {http://dx.doi.org/10.1021/ct500479f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3104-3110}, + Title = {Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding}, + Url = {http://dx.doi.org/10.1021/ct500479f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500479f}} + +@article{Fab13, + Author = {Faber, C. and Boulanger, P. and Duchemin, I. and Attaccalite, C. and Blase, X.}, + Date-Added = {2015-03-15 16:05:02 +0000}, + Date-Modified = {2017-01-18 03:13:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4830236}, + Eid = 194308, + Journal = {J. Chem. Phys.}, + Number = {19}, + Title = {Many-Body Greens Function GW and Bethe-Salpeter Study of the Optical Excitations in a Paradigmatic Model Dipeptide}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4830236}} + +@article{Bet51, + Author = {Salpeter, E. E. and Bethe, H. A.}, + Date-Added = {2015-03-15 15:59:18 +0000}, + Date-Modified = {2015-03-15 15:59:18 +0000}, + Doi = {10.1103/PhysRev.84.1232}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Dec}, + Numpages = {0}, + Pages = {1232--1242}, + Publisher = {American Physical Society}, + Title = {A Relativistic Equation for Bound-State Problems}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Volume = {84}, + Year = {1951}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.84.1232}} + +@article{Lag96, + Author = {Lagalante, Anthony F. and Jacobson, Ryan J. and Bruno, Thomas J.}, + Date-Added = {2015-03-11 08:39:23 +0000}, + Date-Modified = {2015-03-15 17:22:14 +0000}, + Doi = {10.1021/jo9603688}, + Eprint = {http://dx.doi.org/10.1021/jo9603688}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {6404--6406}, + Title = {UV/Vis Spectroscopic Evaluation of 4-Nitropyridine N-Oxide as a Solvatochromic Indicator for the Hydrogen-Bond Donor Ability of Solvents}, + Url = {http://dx.doi.org/10.1021/jo9603688}, + Volume = {61}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo9603688}} + +@article{Col68, + Author = {Collier, S. S. and Slater, D. H. and Calvert, J. G.}, + Date-Added = {2015-03-11 08:36:47 +0000}, + Date-Modified = {2017-05-02 16:09:39 +0000}, + Doi = {10.1111/j.1751-1097.1968.tb08059.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {737--753}, + Publisher = {Blackwell Publishing Ltd}, + Title = {The Photochemistry of the Azoalkanes}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}, + Volume = {7}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}} + +@article{Niu15, + Author = {Niu, Guangle and Liu, Weimin and Wu, Jiasheng and Zhou, Bingjiang and Chen, Jianhong and Zhang, Hongyan and Ge, Jiechao and Wang, Ying and Xu, Haitao and Wang, Pengfei}, + Date-Added = {2015-03-10 18:09:58 +0000}, + Date-Modified = {2015-06-23 06:44:55 +0000}, + Doi = {10.1021/acs.joc.5b00077}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {3170--3175}, + Title = {Aminobenzofuran-Fused Rhodamine Dyes with Deep-Red to Near-Infrared Emission for Biological Applications}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00077}} + +@article{Cha14d, + Author = {Chalmers, Benjamin A. and Saha, Subham and Nguyen, Tri and McMurtrie, John and Sigurdsson, Snorri Th. and Bottle, Steven E. and Masters, Kye-Simeon}, + Date-Added = {2015-03-10 16:31:41 +0000}, + Date-Modified = {2015-06-23 06:44:29 +0000}, + Doi = {10.1021/ol502003a}, + Eprint = {http://dx.doi.org/10.1021/ol502003a}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {5528--5531}, + Title = {TMIO-PyrImid Hybrids are Profluorescent, Site-Directed Spin Labels for Nucleic Acids}, + Url = {http://dx.doi.org/10.1021/ol502003a}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502003a}} + +@article{Tao13, + Author = {Tao, Tao and Ma, Bin-Bin and Peng, Yu-Xin and Wang, Xiao-Xu and Huang, Wei and You, Xiao-Zeng}, + Date-Added = {2015-03-10 07:41:37 +0000}, + Date-Modified = {2015-03-10 16:29:34 +0000}, + Doi = {10.1021/jo401384g}, + Eprint = {http://dx.doi.org/10.1021/jo401384g}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8669-8679}, + Title = {Asymmetrical/Symmetrical D−π--A/D−π--D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores}, + Url = {http://dx.doi.org/10.1021/jo401384g}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401384g}} + +@article{Hen15, + Abstract = {Abstract Furan has often been considered as a more sustainable alternative to thiophene in organic electronics. Herein we demonstrate that replacing thiophene with furan in a phthalimide based molecular semiconductor results in a complete loss of electron mobility when evaluated using organic thin film transistors (OTFTs). Although optical, electronic, thermal, and structural characterization show subtle effects substituting furan for thiophene, theoretical dimer modeling employing the respective single crystal structures of the two molecules reveals a loss of degeneracy between the lowest unoccupied molecular orbital (LUMO) and LUMO+1 molecular orbitals in the bifuran-containing molecule. These results demonstrate that minor changes to molecular structure can result in large differences in device performance. }, + Author = {Arthur D. Hendsbee and Jon-Paul Sun and Theresa M. McCormick and Ian G. Hill and Gregory C. Welch}, + Date-Added = {2015-03-10 07:32:36 +0000}, + Date-Modified = {2015-06-23 11:20:43 +0000}, + Doi = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}, + Issn = {1566-1199}, + Journal = {Org. Elec.}, + Keywords = {Electron and hole charge transport}, + Pages = {118--125}, + Title = {Unusual loss of electron mobility upon furan for thiophene substitution in a molecular semiconductor}, + Url = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Volume = {18}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}} + +@article{Fal95, + Author = {Falk, H. and Mayr, E.}, + Date-Added = {2015-03-10 07:22:56 +0000}, + Date-Modified = {2015-03-10 07:23:02 +0000}, + Doi = {10.1007/BF00807161}, + Issn = {0026-9247}, + Journal = {Monatsh. Chem.}, + Keywords = {Fringelite D; Synthesis; Dissociation; Protonation; Deprotonation; Spectroscopic properties; Association}, + Number = {6-7}, + Pages = {699-710}, + Publisher = {Springer-Verlag}, + Title = {Synthesis and properties of fringelite D (1,3,4,6,8,10,11,13-octahydroxy-phenanthro[1,10,9,8,o,p,q,r,a]perylene-7,14-dione)}, + Url = {http://dx.doi.org/10.1007/BF00807161}, + Volume = {126}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00807161}} + +@article{Li14c, + Abstract = {A simple Y-shaped dimb with AIE properties was designed and synthesized. It showed selective fluorescence turn-on toward Cd2+ ion in MeCN-water (2 : 8{,} v/v) through aggregation{,} and also selective fluorescence turn-off toward Fe3+ ion in MeCN-water (1 : 99{,} v/v) through disaggregation.}, + Author = {Li, Chengming and Gao, Chao and Lan, Jingbo and You, Jingsong and Gao, Ge}, + Date-Added = {2015-03-10 07:11:24 +0000}, + Date-Modified = {2015-03-10 07:11:40 +0000}, + Doi = {10.1039/C4OB01635A}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {9524-9527}, + Publisher = {The Royal Society of Chemistry}, + Title = {An AIE active Y-shaped diimidazolylbenzene: aggregation and disaggregation for Cd2+ and Fe3+ sensing in aqueous solution}, + Url = {http://dx.doi.org/10.1039/C4OB01635A}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4OB01635A}} + +@article{Har14, + Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-03-09 10:14:01 +0000}, + Date-Modified = {2017-05-22 06:17:24 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4892418}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {064113}, + Title = {The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4892418}} + +@article{Kan14, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.}, + Date-Added = {2015-03-09 10:12:05 +0000}, + Date-Modified = {2015-03-09 10:12:11 +0000}, + Doi = {10.1021/ct500495n}, + Eprint = {http://dx.doi.org/10.1021/ct500495n}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3757-3765}, + Title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States}, + Url = {http://dx.doi.org/10.1021/ct500495n}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}} + +@article{Voi14, + Author = {Voityuk, Alexander A.}, + Date-Added = {2015-03-09 10:10:25 +0000}, + Date-Modified = {2015-03-09 10:10:36 +0000}, + Doi = {10.1021/ct500717u}, + Eprint = {http://dx.doi.org/10.1021/ct500717u}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4950-4958}, + Title = {INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules}, + Url = {http://dx.doi.org/10.1021/ct500717u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500717u}} + +@article{Seo14, + Author = {Chan Seok Oh and Jun Yeob Lee}, + Date-Added = {2015-03-01 11:07:49 +0000}, + Date-Modified = {2015-03-01 11:07:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Pyridinepyrazole}, + Number = {0}, + Pages = {25 - 29}, + Title = {High efficiency blue phosphorescent organic light-emitting diodes using 2-(1H-pyrazol-1-yl)pyridin-3-ol ligand based Be compound}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Volume = {101}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}} + +@article{Bey11, + Author = {Beyhan, S. Maya and G{\"o}tz, Andreas W. and Ariese, Freek and Visscher, Lucas and Gooijer, Cees}, + Date-Added = {2015-02-24 13:56:21 +0000}, + Date-Modified = {2015-03-18 13:53:51 +0000}, + Doi = {10.1021/jp109059e}, + Eprint = {http://dx.doi.org/10.1021/jp109059e}, + Journal = {J. Phys. Chem. A}, + Pages = {1493-1499}, + Title = {Computational Study on the Anomalous Fluorescence Behavior of Isoflavones}, + Url = {http://dx.doi.org/10.1021/jp109059e}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp109059e}} + +@article{Nar75, + Author = {N.S. Narasimhan and R.S. Mali}, + Date-Added = {2015-02-24 13:33:13 +0000}, + Date-Modified = {2015-03-18 13:50:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Pages = {1005--1009}, + Title = {Synthetic application of lithiation reactions---VII: New syntheses of linear and angular naphthofurans and benzocoumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Volume = {31}, + Year = {1975}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}} + +@article{Mad06b, + Author = {Madan, Sachin and Cheng, Chien-Hong}, + Date-Added = {2015-02-24 13:32:27 +0000}, + Date-Modified = {2015-03-18 13:51:21 +0000}, + Doi = {10.1021/jo061477h}, + Eprint = {http://dx.doi.org/10.1021/jo061477h}, + Journal = {J. Org. Chem.}, + Pages = {8312-8315}, + Title = {Nickel-Catalyzed Synthesis of Benzocoumarins:  Application to the Total Synthesis of Arnottin I}, + Url = {http://dx.doi.org/10.1021/jo061477h}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo061477h}} + +@article{Zho04, + Author = {Zhou, Q. Jean and Worm, Karin and Dolle, Roland E.}, + Date-Added = {2015-02-24 13:31:41 +0000}, + Date-Modified = {2015-03-18 13:51:08 +0000}, + Doi = {10.1021/jo049343w}, + Eprint = {http://dx.doi.org/10.1021/jo049343w}, + Journal = {J. Org. Chem.}, + Pages = {5147-5149}, + Title = {10-Hydroxy-10,9-boroxarophenanthrenes:  Versatile Synthetic Intermediates to 3,4-Benzocoumarins and Triaryls}, + Url = {http://dx.doi.org/10.1021/jo049343w}, + Volume = {69}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo049343w}} + +@article{Tas14b, + Abstract = {A short and efficient access to a unique type of [small pi]-expanded coumarin is achieved. The strategic placement of naphthalene at the 4-position of coumarin allowed us to fuse these two moieties via aromatic dehydrogenation under Scholl conditions. The intriguing optical properties of this [small pi]-expanded coumarin are discussed on the basis of quantum chemical calculations. The fluorescence quantum yield ([similar]20%) is significantly higher than that obtained for the classical 7-hydroxycoumarin. The ratio of emission versus radiationless deactivation is governed by the following factors: decrease in the oscillator strength of the SS transition (vs. perylene){,} low yield of intersystem crossing and strong internal conversion originating from the activity of the number of vibronic states.}, + Author = {Tasior, Mariusz and Deperasinska, Irena and Morawska, Karolina and Banasiewicz, Marzena and Vakuliuk, Olena and Kozankiewicz, Boleslaw and Gryko, Daniel T.}, + Date-Added = {2015-02-24 13:26:54 +0000}, + Date-Modified = {2015-02-24 13:27:05 +0000}, + Doi = {10.1039/C4CP02003K}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18268-18275}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vertically [small pi]-expanded coumarin - synthesis via the Scholl reaction and photophysical properties}, + Url = {http://dx.doi.org/10.1039/C4CP02003K}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02003K}} + +@article{Sch01b, + Author = {Schiedel, Marc-Steffen and Briehn, Christoph A. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:42 +0000}, + Date-Modified = {2015-03-18 13:50:13 +0000}, + Doi = {10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Issn = {1521-3773}, + Journal = {Angew. Makromol. Chem.}, + Keywords = {coumarins, combinatorial chemistry, cross-coupling, fluorescence, high-throughput screening}, + Pages = {4677--4680}, + Publisher = {WILEY-VCH Verlag GmbH}, + Title = {Single-Compound Libraries of Organic Materials: Parallel Synthesis and Screening of Fluorescent Dyes}, + Url = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24%3C4677::AID-ANIE4677%3E3.0.CO;2-U}} + +@article{Mis09, + Author = {Mishra, Amaresh and Fischer, Markus K. R. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:13 +0000}, + Date-Modified = {2015-03-18 13:50:20 +0000}, + Doi = {10.1002/anie.200804709}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {dyes, dye-sensitized solar cells (DSSCs), electrolytes, semiconductors, solar energy}, + Pages = {2474--2499}, + Publisher = {WILEY-VCH Verlag}, + Title = {Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules}, + Url = {http://dx.doi.org/10.1002/anie.200804709}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200804709}} + +@article{Cli11, + Abstract = {In the Dye Sensitized Solar Cell (DSSC) the dye sensitizer carries out the light harvesting function and is therefore crucial in determining overall cell efficiency. In addition{,} the dye sensitizer can influence many of the key electron transfer processes occurring at the TiO2/dye/electrolyte interface which also determine efficiency. Dye structure can influence and drive forward electron injection into the conduction band of the TiO2. Conversely{,} dye structure can help retard loss electron transfer processes such as charge recombination of injected electrons in the TiO2 with dye cations and also recombination of these electrons with the electrolyte. Therefore tuning dye sensitizer light absorbing properties and control of the aforementioned electron transfer processes through structural design of the dye sensitizer is an important avenue through which optimization of DSSC efficiency should be pursued. In this critical review the latest work focusing on the design of dyes for efficient DSSCs is revised (111 references).}, + Author = {Clifford, John N. and Martinez-Ferrero, Eugenia and Viterisi, Aurelien and Palomares, Emilio}, + Date-Added = {2015-02-24 13:18:36 +0000}, + Date-Modified = {2015-02-24 13:18:39 +0000}, + Doi = {10.1039/B920664G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {1635-1646}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sensitizer molecular structure-device efficiency relationship in dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B920664G}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920664G}} + +@article{Wu13, + Abstract = {The high performance and low cost of dye-sensitized solar cells (DSSCs) have drawn great interest from both academic and industrial circles. The research on exploring novel efficient sensitizers{,} especially on inexpensive metal-free pure organic dyes{,} has never been suspended. The donor-[small pi] bridge-acceptor (D-[small pi]-A) configuration is mainstream in the design of organic sensitizers due to its convenient modulation of the intramolecular charge-transfer nature. Recently{,} it has been found that incorporation of additional electron-withdrawing units (such as benzothiadiazole{,} benzotriazole{,} quinoxaline{,} phthalimide{,} diketopyrrolopyrrole{,} thienopyrazine{,} thiazole{,} triazine{,} cyanovinyl{,} cyano- and fluoro-substituted phenyl) into the [small pi] bridge as internal acceptors{,} termed the D-A-[small pi]-A configuration{,} displays several advantages such as tuning of the molecular energy levels{,} red-shift of the charge-transfer absorption band{,} and distinct improvement of photovoltaic performance and stability. We apply the D-A-[small pi]-A concept broadly to the organic sensitizers containing additional electron-withdrawing units between electron donors and acceptors. This review is projected to summarize the category of pure organic sensitizers on the basis of the D-A-[small pi]-A feature. By comparing the structure-property relationship of typical photovoltaic D-A-[small pi]-A dyes{,} the important guidelines in the design of such materials are highlighted.}, + Author = {Wu, Yongzhen and Zhu, Weihong}, + Date-Added = {2015-02-24 13:18:15 +0000}, + Date-Modified = {2015-02-24 13:18:18 +0000}, + Doi = {10.1039/C2CS35346F}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {2039-2058}, + Publisher = {The Royal Society of Chemistry}, + Title = {Organic sensitizers from D-[small pi]-A to D-A-[small pi]-A: effect of the internal electron-withdrawing units on molecular absorption{,} energy levels and photovoltaic performances}, + Url = {http://dx.doi.org/10.1039/C2CS35346F}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35346F}} + +@article{Pra14, + Author = {Pratap, Ramendra and Ram, Vishnu Ji}, + Date-Added = {2015-02-24 13:16:58 +0000}, + Date-Modified = {2015-03-18 13:50:36 +0000}, + Doi = {10.1021/cr500075s}, + Eprint = {http://dx.doi.org/10.1021/cr500075s}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10476-10526}, + Title = {Natural and Synthetic Chromenes, Fused Chromenes, and Versatility of Dihydrobenzo[h]chromenes in Organic Synthesis}, + Url = {http://dx.doi.org/10.1021/cr500075s}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500075s}} + +@article{Qiu14, + Author = {Qiu, Li and Wang, Xiao and Zhao, Na and Xu, Shiliang and An, Zengjian and Zhuang, Xuhui and Lan, Zhenggang and Wen, Lirong and Wan, Xiaobo}, + Date-Added = {2015-02-23 07:53:02 +0000}, + Date-Modified = {2015-03-10 16:29:44 +0000}, + Doi = {10.1021/jo501402n}, + Eprint = {http://dx.doi.org/10.1021/jo501402n}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11339--11348}, + Title = {Reductive Ring Closure Methodology toward Heteroacenes Bearing a Dihydropyrrolo[3,2-b]pyrrole Core: Scope and Limitation}, + Url = {http://dx.doi.org/10.1021/jo501402n}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501402n}} + +@article{Hor15, + Author = {Horv{\'a}th, Peter and {\v S}ebej, Peter and {\v S}olomek, Tom{\'a}{\v s} and Kl{\'a}n, Petr}, + Date-Added = {2015-02-21 18:57:39 +0000}, + Date-Modified = {2015-03-10 16:30:11 +0000}, + Doi = {10.1021/jo502213t}, + Eprint = {http://dx.doi.org/10.1021/jo502213t}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {1299-1311}, + Title = {Small-Molecule Fluorophores with Large Stokes Shifts: 9-Iminopyronin Analogues as Clickable Tags}, + Url = {http://dx.doi.org/10.1021/jo502213t}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502213t}} + +@article{Fuk14, + Author = {Fukuda, Ryoichi and Ehara, Masahiro}, + Date-Added = {2015-02-20 09:03:21 +0000}, + Date-Modified = {2015-02-20 09:05:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4897561}, + Eid = 154104, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154104}, + Title = {An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster--configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4897561}} + +@article{Tas14, + Author = {Tasior, Mariusz and Poronik, Yevgen M. and Vakuliuk, Olena and Sadowski, Bart{\l}omiej and Karczewski, Maksymilian and Gryko, Daniel T.}, + Date-Added = {2015-02-16 14:36:59 +0000}, + Date-Modified = {2015-03-18 13:51:32 +0000}, + Doi = {10.1021/jo501565r}, + Eprint = {http://dx.doi.org/10.1021/jo501565r}, + Journal = {J. Org. Chem.}, + Pages = {8723-8732}, + Title = {V-Shaped Bis-Coumarins: Synthesis and Optical Properties}, + Url = {http://dx.doi.org/10.1021/jo501565r}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501565r}} + +@article{Mes15, + Abstract = {Abstract A series of novel 1-hydroxycycloalkyl- and cycloalkenylthiophenes (4a--4≿, 4e, 6b, 6d, 6e) and bithiophenes (5a--5e, 7b--7e) were synthesized via Grignard reaction. The conditions control in the Grignard reaction allowed to obtain tertiary alcohols or cycloalkenes selectively. The Vilsmeier--Haack formylation of thiophenes and 2,2′-bithiophenes with alicyclic fragment C4-C5 results formation of unsaturated aldehydes whereas cycloalkenes \{C6\} form 5′-formylbithiophenes as the main isomers. The photophysical properties such as absorption and fluorescence spectra were recorded in different solvents, and relative quantum yields of aldehydes (9a, 9b, 11c--11e) and corresponding carbonitriles (13a, 13b, 15c--15e) were measured. The synthesized compounds showed an intense fluorescence in the 400--520 nm range, moderate quantum yields and large Stokes' shifts values. }, + Author = {Violetta V. Meshkovaya and Alexander V. Yudashkin and Yuri N. Klimochkin}, + Date-Added = {2015-02-16 11:59:45 +0000}, + Date-Modified = {2015-02-16 11:59:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Quantum yield}, + Number = {0}, + Pages = {435--446}, + Title = {Photophysical properties of thiophenes and 2,2′-bithiophenes containing alicyclic moieties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}} + +@article{Che15, + Author = {Cheng, Chi and Gao, Naixun and Yu, Changjiang and Wang, Zhaoyun and Wang, Jun and Hao, Erhong and Wei, Yun and Mu, Xiaolong and Tian, Yanli and Ran, Chongzhao and Jiao, Lijuan}, + Date-Added = {2015-02-16 08:38:29 +0000}, + Date-Modified = {2015-03-10 16:28:36 +0000}, + Doi = {10.1021/ol503379c}, + Eprint = {http://dx.doi.org/10.1021/ol503379c}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {278--281}, + Title = {Diversity-Oriented Facile Access to Highly Fluorescent Membrane-Permeable Benz[c,d]indole N-Heteroarene BF2 Dyes}, + Url = {http://dx.doi.org/10.1021/ol503379c}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol503379c}} + +@article{Guo14, + Author = {Kunpeng Guo and Zhixiang Gao and Jun Cheng and Yang Shao and Xiaoqing Lu and Hua Wang}, + Date-Added = {2015-02-11 18:38:44 +0000}, + Date-Modified = {2015-02-11 18:38:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Solid red emitter}, + Number = {0}, + Pages = {166--171}, + Title = {Linear thiophene-containing Ï€-conjugated aldehydes with aggregation-induced emission for building solid red luminophors}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}} + +@article{Zop13, + Author = {Z{\"o}phel, Lukas and Enkelmann, Volker and M{\"u}llen, Klaus}, + Date-Added = {2015-02-11 15:08:37 +0000}, + Date-Modified = {2015-03-10 16:28:30 +0000}, + Doi = {10.1021/ol303476g}, + Eprint = {http://dx.doi.org/10.1021/ol303476g}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {804--807}, + Title = {Tuning the HOMO--LUMO Gap of Pyrene Effectively via Donor--Acceptor Substitution: Positions 4,5 Versus 9,10}, + Url = {http://dx.doi.org/10.1021/ol303476g}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol303476g}} + +@article{Eha13, + Author = {Ehara, Masahiro and Fukuda, Ryoichi and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-02-10 10:34:40 +0000}, + Date-Modified = {2015-02-10 10:34:51 +0000}, + Doi = {10.1002/jcc.23423}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {charge-transfer, excited states, electron correlation, solvent effect, electron density}, + Number = {29}, + Pages = {2498--2501}, + Title = {Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations}, + Url = {http://dx.doi.org/10.1002/jcc.23423}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23423}} + +@article{Pin10, + Abstract = {Lifetimes of the first electronic excited state (S(1)) of fluorine + and methyl (o-, m-, and p-) substituted phenols and their complexes + with one ammonia molecule have been measured for the 0(0) transition + and for the intermolecular stretching σ(1) levels in complexes using + picosecond pump-probe spectroscopy. Excitation energies to the S(1) + (ππ*) and S(2) (πσ*) states are obtained by quantum chemical calculations + at the MP2 and CC2 level using the aug-cc-pVDZ basis set for the + ground-state and the S(1) optimized geometries. The observed lifetimes + and the energy gaps between the ππ* and πσ* states show a good correlation, + the lifetime being shorter for a smaller energy gap. This propensity + suggests that the major dynamics in the excited state concerns an + excited state hydrogen detachment or transfer (ESHD/T) promoted directly + by a S(1)/S(2) conical intersection, rather than via internal conversion + to the ground-state. A specific shortening of lifetime is found in + the o-fluorophenol-ammonia complex and explained in terms of the + vibronic coupling between the ππ* and πσ* states occurring through + the out-of-plane distortion of the C-F bond.}, + Author = {Pino, G. A. and Oldani, A. N. and Marceca, E. and Fujii, M. and Ishiuchi, S-I. and Miyazaki, M. and Broquier, M. and Dedonder, C. and Jouvet, C.}, + Date-Added = {2015-02-08 17:59:40 +0000}, + Date-Modified = {2015-02-08 17:59:50 +0000}, + Doi = {10.1063/1.3480396}, + Institution = {INFIQC-Dpto. de Fisicoqu{\'\i}mica, Fac. de Cs. Qu{\'\i}micas, Universidad Nacional de C{\'o}rdoba, Ciudad Universitaria, C{\'o}rdoba 5000, Argentina.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {124313}, + Pmid = {20886938}, + Title = {Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ*-πσ* energy gap propensity and ortho-substitution effect.}, + Url = {http://dx.doi.org/10.1063/1.3480396}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3480396}} + +@article{Cor08, + Abstract = {The electronic absorption spectrum of anthracene-9,10-endoperoxide + (APO) has been investigated by means of multiconfigurational multi-state + second order perturbation theory on complete active space self-consistent + field wavefunctions (MS-CASPT2/CASSCF) and two single reference methods: + time-dependent density functional theory (TD-DFT) and coupled cluster + of second order (CC2). After testing several active spaces and basis + sets, a CAS (14,12) active space together with an ANO-S basis set + was found an appropriate choice to describe the vertical singlet + and triplet electronic states of APO. Unfortunately, TD-DFT and CC2 + methods cannot reproduce the MS-CASPT2 and experimental spectrum. + Our MS-CASPT2//CASSCF(14,12)/ANO-S calculations predict a predominant + pi*(OO)sigma*(OO) character for the lowest singlet excited state + S(1) at 3.85 eV. Accordingly, the lowest singlet state of APO should + be responsible for homolysis of the endoperoxide group. The next + two absorbing excited states, experimentally proposed to be responsible + for singlet oxygen production and therefore connected to the biological + interest of APO, have been computed vertically at 4.34 and 4.59 eV + and assigned to pi(CC)pi*(CC) and pi*(OO)pi*(CC) transitions, respectively. + The vertical triplet electronic spectrum follows the singlet vertical + spectrum ordering. The high density of triplet and singlet excited + states of different nature within few eV points to the possibility + of intersystem crossings between potential energy surfaces of different + multiplicity.}, + Author = {Corral, In{\'e}s and Gonz{\'a}lez, Leticia}, + Date-Added = {2015-02-08 17:56:59 +0000}, + Date-Modified = {2015-02-08 17:57:09 +0000}, + Doi = {10.1002/jcc.20949}, + Institution = {Institut f{\"u}r Physikalische Chemie, Friedrich-Schiller-Universit{\"a}t Jena, Helmholtzweg 4, 07743 Jena, Germany.}, + Journal = {J. Comput. Chem.}, + Keywords = {Anthracenes, chemistry; Electrons; Models, Theoretical; Singlet Oxygen; Spectrum Analysis}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {1982--1991}, + Pmid = {18366030}, + Title = {Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra.}, + Url = {http://dx.doi.org/10.1002/jcc.20949}, + Volume = {29}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20949}} + +@article{Mew15, + Author = {Mewes, Jan-Michael and You, Zhi-Qiang and Wormit, Michael and Kriesche, Thomas and Herbert, John Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:19:53 +0000}, + Date-Modified = {2015-06-15 14:20:45 +0000}, + Doi = {10.1021/jp511163y}, + Eprint = {http://dx.doi.org/10.1021/jp511163y}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {5446--5464}, + Title = {Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution}, + Url = {http://dx.doi.org/10.1021/jp511163y}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511163y}} + +@article{Sta09b, + __Markedentry = {[laurent-a:6]}, + Abstract = {Due to the close relation of the polyenyl radicals C(2n+1)H(2n+3) + () and polyene radical cations C(2n)H(2n+2) (+) to the neutral linear + polyenes, one may suspect their excited states to possess substantial + double excitation character, similar to the famous S(1) state of + neutral polyenes and thus to be equally problematic for simple excited + state theories. Using the recently developed unrestricted algebraic-diagrammatic + construction scheme of second order perturbation theory and the equation-of-motion + coupled-cluster method, the vertical excitation energies, their corresponding + oscillator strengths, and the nature of the wave functions of the + lowest excited electronic states of the radicals are calculated and + analyzed in detail. For the polyenyl radicals two one-photon allowed + states are found as D(1) and D(4) states, with two symmetry-forbidden + D(2) and D(3) states in between, while in the polyene radical cations + D(1) and D(2) are allowed and D(3) is forbidden. The order of the + states is conserved with increasing chain length. It is found that + all low-lying excited states exhibit a significant but similar amount + of doubly excited configuration in their wave functions of 15\%-20\%. + Using extrapolation, predictions for the excitation energies of the + five lowest excited states of the polyene radical cations are made + for longer chain lengths.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:24 +0000}, + Doi = {10.1063/1.3246350}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Keywords = {Cations; Electrons; Free Radicals, chemistry; Models, Molecular; Molecular Conformation; Polyenes, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Oct}, + Pages = {144311}, + Pmid = {19831445}, + Title = {Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations.}, + Url = {http://dx.doi.org/10.1063/1.3246350}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3246350}} + +@article{Sta09c, + __Markedentry = {[laurent-a:6]}, + Abstract = {An unrestricted version of the algebraic diagrammatic construction + (ADC) scheme of the polarization propagator in second order perturbation + theory [UADC(2)] is derived via the intermediate state representation. + The accuracy of the extended UADC(2)-x approach is evaluated by comparison + of computed excitation energies of 11 medium-sized radicals with + their corresponding experimental literature values and with excitation + energies computed at equation-of-motion-CCSD (coupled clusters singles + and doubles) level of theory. Overall, our numerical tests show that + UADC(2)-x exhibits an averaged mean deviation in the excitation energies + of only 0.3-0.4 eV compared to experimental gas phase data. It provides + thus an alternative to coupled-cluster based approaches for the calculation + of excited states of medium-sized open-shell molecules.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:14 +0000}, + Doi = {10.1063/1.3048877}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jan}, + Pages = {024104}, + Pmid = {19154016}, + Title = {Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.}, + Url = {http://dx.doi.org/10.1063/1.3048877}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3048877}} + +@article{Ker09, + Author = {Kerkines, Ioannis S. K. and Petsalakis, Ioannis D. and Theodorakopoulos, Giannoula and Klopper, Wim}, + Date-Added = {2015-02-08 11:53:10 +0000}, + Date-Modified = {2015-02-08 11:53:18 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3271347}, + Eid = 224315, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {-}, + Title = {Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3271347}} + +@article{Grz12, + Author = {Grzybowski, Marek and Glodkowska-Mrowka, Eliza and Stoklosa, Tomasz and Gryko, Daniel T.}, + Date-Added = {2015-02-07 06:16:21 +0000}, + Date-Modified = {2015-06-23 06:44:08 +0000}, + Doi = {10.1021/ol300674v}, + Eprint = {http://dx.doi.org/10.1021/ol300674v}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2670-2673}, + Title = {Bright, Color-Tunable Fluorescent Dyes Based on Ï€-Expanded Diketopyrrolopyrroles}, + Url = {http://dx.doi.org/10.1021/ol300674v}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol300674v}} + +@article{Avl06, + Abstract = {3-(1-Naphthyl)perylene was synthesised by a palladium-catalysed cross-coupling reaction of 3-bromoperylene and 1-naphthaleneboronic acid. Oxidative cyclodehydrogenation of 3-(1-naphthyl)perylene selectively afforded terrylene or its isomer{,} benzo[4{,}5]indeno[1{,}2{,}3-cd]perylene. The yield of terrylene{,} an important fluorophore for single molecular spectroscopy{,} was significantly improved in comparison to literature methods. Benzoindenoperylene has an absorption maximum at 508 nm and shows no fluorescence in contrast to terrylene.}, + Author = {Avlasevich, Yuri and Kohl, Christopher and Mullen, Klaus}, + Date-Added = {2015-02-05 11:56:59 +0000}, + Date-Modified = {2015-02-05 11:57:05 +0000}, + Doi = {10.1039/B516264E}, + Issue = {11}, + Journal = {J. Mater. Chem.}, + Pages = {1053-1057}, + Publisher = {The Royal Society of Chemistry}, + Title = {Facile synthesis of terrylene and its isomer benzoindenoperylene}, + Url = {http://dx.doi.org/10.1039/B516264E}, + Volume = {16}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B516264E}} + +@article{Sha13c, + Abstract = {Zethrene{,} a unique polycyclic aromatic hydrocarbon with formally fixed C-C double bonds{,} is predicted to have interesting properties and potential applications as an optical and electronic material. Here we report a novel synthesis of zethrene with improved yield{,} which presumably involves dinaphtho[10]-annulene as an unstable intermediate. With this convenient access to zethrene{,} we used zethrene as a p-type semiconductor in thin film transistors for the first time. It is found that Diels-Alder addition to the bay region of zethrene leads to new derivatives of benzo[pqr]naphtho[8{,}1{,}2-bcd]perylene{,} which behave as n-type organic semiconductors.}, + Author = {Shan, Liang and Liang, Zhixiong and Xu, Xiaomin and Tang, Qin and Miao, Qian}, + Date-Added = {2015-02-05 11:42:27 +0000}, + Date-Modified = {2015-02-05 11:42:36 +0000}, + Doi = {10.1039/C3SC51158H}, + Issue = {8}, + Journal = {Chem. Sci.}, + Pages = {3294-3297}, + Publisher = {The Royal Society of Chemistry}, + Title = {Revisiting zethrene: synthesis{,} reactivity and semiconductor properties}, + Url = {http://dx.doi.org/10.1039/C3SC51158H}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC51158H}} + +@article{Boe07, + Author = {Boens, No{\"e}l and Qin, Wenwu and Basari{\'c}, Nikola and Hofkens, Johan and Ameloot, Marcel and Pouget, Jacques and Lef{\`e}vre, Jean-Pierre and Valeur, Bernard and Gratton, Enrico and vandeVen, Martin and Silva, Norberto D. and Engelborghs, Yves and Willaert, Katrien and Sillen, Alain and Rumbles, Garry and Phillips, David and Visser, Antonie J. W. G. and van Hoek, Arie and Lakowicz, Joseph R. and Malak, Henryk and Gryczynski, Ignacy and Szabo, Arthur G. and Krajcarski, Don T. and Tamai, Naoto and Miura, Atsushi}, + Date-Added = {2015-02-05 10:09:28 +0000}, + Date-Modified = {2015-06-23 06:43:52 +0000}, + Doi = {10.1021/ac062160k}, + Eprint = {http://dx.doi.org/10.1021/ac062160k}, + Journal = {Anal. Chem.}, + Number = {5}, + Pages = {2137-2149}, + Title = {Fluorescence Lifetime Standards for Time and Frequency Domain Fluorescence Spectroscopy}, + Url = {http://dx.doi.org/10.1021/ac062160k}, + Volume = {79}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac062160k}} + +@article{Pet09, + Abstract = {Tetracene (Tc) and rubrene (Rub) are two prototype fluorescent molecules. Both molecules exhibit the same 'fluorescent backbone', but due to the additional phenyl groups, the backbone of Rub is twisted, whereas it is planar for Tc. In agreement with earlier investigations, optical spectroscopy of the respective solutions reveals that the S 0 →S 1 transition in Rub is red-shifted with respect to Tc by ~2000 cm −1 and that Rub exhibits a considerably larger Stokes shift. In order to unravel the physical origin of these differences, we have performed a detailed normal coordinate analysis and frequency calculations using density functional theory (DFT) in conjunction with linear response time-dependent DFT (TD-DFT) energy scan calculations. The calculations yield dimensionless normal coordinate displacements of the excited-state origin that were employed for the calculation of the vibrational finestructure of the absorption and fluorescence spectra of Tc and Rub. The purely theoretical displacements were subsequently refined through fitting to the experimental spectra using the time-dependent theory of electronic spectroscopy. The analysis reveals that the ~2000 cm −1 red shift of the 0--0 vibronic band of Rub relative to Tc is mainly caused by the inductive effect of the phenyl substituents that leads to destabilization of the donor molecular orbital (MO) (the highest occupied molecular orbital (HOMO)). The large Stokes shift of 820 cm −1 observed for Rub is found to originate mainly from unresolved vibrational progressions involving low-frequency modes that are characterized by appreciable displacements in the excited state. The analysis shows that the spectra of Rub are strongly subject to temperature induced broadening, whereas for Tc this is much less significant.}, + Author = {T Petrenko and O Krylova and F Neese and M Sokolowski}, + Date-Added = {2015-02-05 09:57:03 +0000}, + Date-Modified = {2015-02-05 09:57:12 +0000}, + Journal = {New. J. Phys.}, + Number = {1}, + Pages = {015001}, + Title = {Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study}, + Url = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}, + Volume = {11}, + Year = {2009}, + Bdsk-Url-1 = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}} + +@article{Gua14, + Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia}, + Date-Added = {2015-02-04 14:34:05 +0000}, + Date-Modified = {2015-02-04 14:34:17 +0000}, + Doi = {10.1021/ct500723s}, + Eprint = {http://dx.doi.org/10.1021/ct500723s}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5528-5537}, + Title = {Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study}, + Url = {http://dx.doi.org/10.1021/ct500723s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500723s}} + +@article{Cam10, + Author = {Cammi, Roberto and Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2015-02-04 14:33:02 +0000}, + Date-Modified = {2015-02-04 14:35:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3456540}, + Eid = 024104, + Journal = {J. Chem. Phys.}, + Pages = {024104}, + Title = {Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3456540}} + +@article{Fuk11, + Author = {Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi and Cammi, Roberto}, + Date-Added = {2015-02-04 14:32:23 +0000}, + Date-Modified = {2015-02-04 14:36:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3562211}, + Eid = 104109, + Journal = {J. Chem. Phys.}, + Pages = {104109}, + Title = {Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster--configuration interaction method in the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3562211}} + +@article{Nue96, + Author = {N{\"u}esch, F. and Moser, J. E. and Shklover, V. and Gr{\"a}tzel, M.}, + Date-Added = {2015-02-03 15:27:33 +0000}, + Date-Modified = {2015-02-03 15:27:50 +0000}, + Doi = {10.1021/ja953042+}, + Eprint = {http://dx.doi.org/10.1021/ja953042+}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {5420--5431}, + Title = {Merocyanine Aggregation in Mesoporous Networks}, + Url = {http://dx.doi.org/10.1021/ja953042+}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja953042+}} + +@article{Pri15, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Fabrizio, Alberto and Floryan, Leonard and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2015-01-29 08:48:48 +0000}, + Date-Modified = {2015-01-29 08:48:57 +0000}, + Doi = {10.1021/jz5022087}, + Eprint = {http://dx.doi.org/10.1021/jz5022087}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {13-21}, + Title = {Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds}, + Url = {http://dx.doi.org/10.1021/jz5022087}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz5022087}} + +@article{Chi14d, + Abstract = {We compare the solvatochromic shifts measured experimentally and obtained theoretically for the emission of several substitued fluorophores (indole{,} benzofurazan{,} naphthalimide...). Our theoretical protocol relies on time-dependent density functional theory and uses several variations of the polarisable continuum model. In particular{,} we compare the merits of the linear-response and the corrected linear response approaches{,} the latter being used for both energetic and structural calculations. It turns out that performing fully-consistent corrected linear response calculations yields the smallest mean signed and absolute errors for the solvatochromic shifts{,} although optimizing the excited-state structures at the linear-response level only induces limited increase of the average deviations. In contrast{,} for auxochromic effects{,} the average errors provided by the two solvation models are very similar.}, + Author = {Chibani, Siwar and Budzak, Simon and Medved{'}, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2015-01-23 13:59:51 +0000}, + Date-Modified = {2015-01-23 13:59:56 +0000}, + Doi = {10.1039/C4CP03919J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26024-26029}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full cLR-PCM calculations of the solvatochromic effects on emission energies}, + Url = {http://dx.doi.org/10.1039/C4CP03919J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03919J}} + +@article{Car14, + Abstract = {Abstract In this work, we present an efficient approximation to compute excitation energies in solution when coupled cluster (CC) methods are combined with a polarizable solvation model. Two formalisms exist to compute excited state energies with polarizable solvation models: state-specific (SS) and linear-response (LR). The former more accurately describes the solute--solvent polarization in the excited state, but is computationally intensive. The \{LR\} formalism is efficient, but lacks proper relaxation effects. An approximate method, called corrected-LR (cLR), was originally formulated in the context of time-dependent density functional theory and the polarizable continuum model of solvation (PCM), and was shown to be able to recover most of the relaxation contributions of the \{SS\} formalism at a cost similar to LR. We have expanded the cLR idea to \{CC\} theory, and introduced an extra approximation that further reduces the computational effort with negligible loss of accuracy. The test cases reported in this contribution clearly show that the cLR-CC-PCM method is able to estimate transition energies in very close agreement with the \{SS\} formalism at a cost that is similar (in fact, slightly smaller) than the \{LR\} formalism. The average SS--LR difference is of the order of 0.10--0.20 eV for nonequilibrium calculations, and 0.30--0.55 eV for equilibrium calculations. The SS--cLR average difference is, on the other hand, 0.01--0.02 eV for nonequilibrium calculations, and 0.05--0.15 eV for equilibrium calculations. Therefore, the cLR approach is a promising alternative for computing excited state energies in solution with computationally intensive \{CC\} methods. }, + Author = {Marco Caricato}, + Date-Added = {2015-01-23 13:08:06 +0000}, + Date-Modified = {2015-01-23 14:59:06 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Solution}, + Pages = {99--105}, + Title = {A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}} + +@article{Lun13, + Author = {Lunkenheimer, Bernd and K{\"o}hn, Andreas}, + Date-Added = {2015-01-23 12:58:59 +0000}, + Date-Modified = {2015-01-23 12:59:09 +0000}, + Doi = {10.1021/ct300763v}, + Eprint = {http://dx.doi.org/10.1021/ct300763v}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {977-994}, + Title = {Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)}, + Url = {http://dx.doi.org/10.1021/ct300763v}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300763v}} + +@article{Car12b, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:53:21 +0000}, + Date-Modified = {2015-01-23 12:53:29 +0000}, + Doi = {10.1021/ct300382a}, + Eprint = {http://dx.doi.org/10.1021/ct300382a}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5081-5091}, + Title = {Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method}, + Url = {http://dx.doi.org/10.1021/ct300382a}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300382a}} + +@article{Car12, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:52:47 +0000}, + Date-Modified = {2015-01-23 12:52:57 +0000}, + Doi = {10.1021/ct3006997}, + Eprint = {http://dx.doi.org/10.1021/ct3006997}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4494-4502}, + Title = {Absorption and Emission Spectra of Solvated Molecules with the EOM--CCSD--PCM Method}, + Url = {http://dx.doi.org/10.1021/ct3006997}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3006997}} + +@article{Aut07b, + Author = {Autschbach, Jochen}, + Date-Added = {2015-01-22 14:13:54 +0000}, + Date-Modified = {2015-01-22 14:14:12 +0000}, + Doi = {10.1021/ed084p1840}, + Eprint = {http://dx.doi.org/10.1021/ed084p1840}, + Journal = {J. Chem. Educ.}, + Number = {11}, + Pages = {1840}, + Title = {Why the Particle-in-a-Box Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes}, + Url = {http://dx.doi.org/10.1021/ed084p1840}, + Volume = {84}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed084p1840}} + +@misc{Turbomole, + Date-Added = {2015-01-20 14:25:55 +0000}, + Date-Modified = {2016-06-11 13:26:31 +0000}, + Title = {TURBOMOLE V6.6 2014, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from {\tt http://www.turbomole.com} (accessed 13 June 2016).}} + +@article{Hub14, + Abstract = {Thermodynamic and kinetic aspects of excited state intramolecular proton transfer (ESIPT) are investigated in 11 chromophores harboring an intramolecular N-HN hydrogen bond [pyridyl pyrazole{,} pyridyl pyrrole{,} azaindole{,} pyridyl indole{,} pyrroloquinoline{,} and an analogue of the Blue Fluorescent Protein (BFP) chromophore] with the help of quantum mechanical calculations. For pyridyl pyrazoles{,} simulated spectra are used to help the interpretation of experimental ones and the effects of several substituents are investigated. Then it is shown that Time-Dependent Density Functional Theory fails to satisfactorily describe the energetic aspects of ESIPT for the BFP chromophore analogue. Equation-of-Motion Coupled Cluster theory is thus used to reach accurate insights for this challenging case.}, + Author = {Hubin, Pierre O. and Laurent, Adele D. and Vercauteren, Daniel P. and Jacquemin, Denis}, + Date-Added = {2015-01-20 12:49:29 +0000}, + Date-Modified = {2015-01-20 12:49:32 +0000}, + Doi = {10.1039/C4CP03223C}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {25288-25295}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of ESIPT in a panel of chromophores presenting N-HN intramolecular hydrogen bonds}, + Url = {http://dx.doi.org/10.1039/C4CP03223C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03223C}} + +@article{Cha14c, + Abstract = {In this work{,} we illustrate how Time-Dependent Density Functional Theory (TD-DFT){,} that has become an everyday black-box tool for assessing the nature of electronic excited states{,} can be used to reach an accurate and thorough analysis of experimental optical spectra for a series of organic molecules recently proposed as building blocks for organic electronic devices. The results that yield insights regarding band shapes and extinction coefficients are shown to provide more relevant information than that obtained by the popular vertical approximation. Cases with several overlapping vibronic bands are also discussed. For the vast majority of treated molecules (10 out of 11) the agreement between the theoretical and experimental 0-0 energies and band topologies are really excellent{,} paving the way towards more refined theoretical designs of new organic electronic chromophores.}, + Author = {Charaf-Eddin, Azzam and Cauchy, Thomas and Felpin, Francois-Xavier and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:59:19 +0000}, + Date-Modified = {2015-01-20 09:59:22 +0000}, + Doi = {10.1039/C4RA10731D}, + Issue = {98}, + Journal = {RSC Adv.}, + Pages = {55466-55472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vibronic spectra of organic electronic chromophores}, + Url = {http://dx.doi.org/10.1039/C4RA10731D}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10731D}} + +@article{Chi15a, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:00:10 +0000}, + Date-Modified = {2015-06-04 12:08:01 +0000}, + Doi = {10.1021/jp509700c}, + Eprint = {http://dx.doi.org/10.1021/jp509700c}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25522826}, + Pages = {5417--5425}, + Title = {Excited States of Ladder-Type Ï€-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach}, + Url = {http://dx.doi.org/10.1021/jp509700c}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp509700c}} + +@article{Bic12, + Author = {Biczysko, Malgorzata and Bloino, Julien and Brancato, Giuseppe and Cacelli, Ivo and Cappelli, Chiara and Ferretti, Alessandro and Lami, Alessandro and Monti, Susanna and Pedone, Alfonso and Prampolini, Giacomo and Puzzarini, Cristina and Santoro, Fabrizio and Trani, Fabio and Villani, Giovanni}, + Date-Added = {2015-01-19 14:34:12 +0000}, + Date-Modified = {2015-01-19 14:34:12 +0000}, + Doi = {10.1007/s00214-012-1201-3}, + Eid = {1201}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Computational spectroscopy; Integrated approaches; QM/MM/PCM; DFT; Post-Hartree--Fock; CCSD(T); Composite schemes; Hybrid models; Molecular dynamics; Force fields; Time-independent approaches; Time-dependent approaches; Solvent effects; Vertical excitation energies; Electronic spectra; Spectra line-shape; Vibronic transitions; UV--vis; Resonance Raman; Vibrational spectra; IR intensities; Anharmonicity}, + Language = {English}, + Number = {4}, + Publisher = {Springer-Verlag}, + Title = {Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case}, + Url = {http://dx.doi.org/10.1007/s00214-012-1201-3}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-012-1201-3}} + +@article{Bar14b, + Author = {Barnes, Lo{\"\i}c and Abdul-Al, Saleh and Allouche, Abdul-Rahman}, + Date-Added = {2015-01-11 16:07:20 +0000}, + Date-Modified = {2015-01-11 16:07:32 +0000}, + Doi = {10.1021/jp5078032}, + Eprint = {http://dx.doi.org/10.1021/jp5078032}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25350349}, + Number = {46}, + Pages = {11033--11046}, + Title = {TDDFT Assessment of Functionals for Optical 0--0 Transitions in Small Radicals}, + Url = {http://dx.doi.org/10.1021/jp5078032}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5078032}} + +@article{Moo14, + Author = {Moore, Barry and Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen and Jacquemin, Denis}, + Date-Added = {2015-01-11 16:00:09 +0000}, + Date-Modified = {2015-01-11 16:00:21 +0000}, + Doi = {10.1021/ct500712w}, + Eprint = {http://dx.doi.org/10.1021/ct500712w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4599-4608}, + Title = {Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals}, + Url = {http://dx.doi.org/10.1021/ct500712w}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500712w}} + +@article{Mic10, + Author = {Michalski, R. and Sikora, A. and Adamus, J. and Marcinek, A.}, + Date-Added = {2015-01-10 16:18:09 +0000}, + Date-Modified = {2015-01-10 16:18:20 +0000}, + Doi = {10.1021/jp9096343}, + Eprint = {http://dx.doi.org/10.1021/jp9096343}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19916511}, + Number = {2}, + Pages = {861--866}, + Title = {Dihalide and Pseudohalide Radical Anions as Oxidizing Agents in Nonaqueous Solvents}, + Url = {http://dx.doi.org/10.1021/jp9096343}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9096343}} + +@article{Sha78, + Author = {Shaw, A. W. and Vosper, A.J.}, + Date-Added = {2015-01-10 12:08:54 +0000}, + Date-Modified = {2015-01-10 12:10:01 +0000}, + Journal = {Dalton Trans.}, + Pages = {961--964}, + Title = {Dinitrogen Trioxide. Part X1.l The Electronic Spectrum of Dinitrogen Trioxide}, + Year = {1972}} + +@article{Nie80b, + Author = {Nielsen, Egon S. and Jorgensen, Poul and Oddershede, Jens}, + Date-Added = {2015-01-08 10:21:17 +0000}, + Date-Modified = {2018-03-21 10:11:01 +0000}, + Doi = {http://dx.doi.org/10.1063/1.440119}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6238--6246}, + Title = {Transition Moments and Dynamic Polarizabilities in a Second Order Polarization Propagator Approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440119}} + +@article{Sha15, + Author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\'s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and DiStasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas-C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`e}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"u}ck, David and Su, Yu-Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi-Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and Aspuru-Guzik, Al{\'a}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng-Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao-Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and Van Voorhis, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and Head-Gordon, Martin}, + Date-Added = {2015-01-08 10:18:14 +0000}, + Date-Modified = {2016-05-27 07:32:53 +0000}, + Doi = {10.1080/00268976.2014.952696}, + Eprint = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Journal = {Mol. Phys.}, + Pages = {184-215}, + Title = {Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package}, + Url = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.952696}} + +@article{Kry13, + Author = {Krylov, Anna I. and Gill, Peter M.W.}, + Date-Added = {2015-01-08 10:17:15 +0000}, + Date-Modified = {2015-01-08 10:17:27 +0000}, + Doi = {10.1002/wcms.1122}, + Issn = {1759-0884}, + Journal = {Wiley Inter. Rev.: Comput. Mol. Sc.}, + Number = {3}, + Pages = {317--326}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Q-Chem: an engine for innovation}, + Url = {http://dx.doi.org/10.1002/wcms.1122}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1122}} + +@article{Maj14, + Author = {Majumdar, P. and Yuan, X. and Li, S. and Le Guennic, B. and Ma, J. and Zhang, C. and Jacquemin, D. and Zhao, J.}, + Comment = {P}, + Date-Added = {2014-12-11 17:13:09 +0000}, + Date-Modified = {2014-12-11 17:13:13 +0000}, + Doi = {10.1039/C4TB00284A}, + File = {:Users/boris/bibliography/leguennic/leguennic_2014h.pdf:PDF}, + Journal = {J. Mater. Chem. B}, + Keywords = {Iridium, Bodipy, NIR, Luminescence}, + Owner = {bleguenn}, + Pages = {2838-2854}, + Timestamp = {2014.02.20}, + Title = {Cyclometalated Ir(III) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials}, + Volume = {2}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TB00284A}} + +@article{Wur08, + Author = {W\"urthner, F. and Archetti, G. and Schmidt, R. and Kuball, H.-G.}, + Date-Added = {2014-12-10 07:28:05 +0000}, + Date-Modified = {2014-12-10 07:28:14 +0000}, + Doi = {10.1002/anie.200800279}, + File = {:Users/boris/bibliography/cyanine/wurthner_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {4529-4532}, + Timestamp = {2014.12.09}, + Title = {Solvent Effect on Color, Band Shape, and Charge-Density Distribution for Merocyanine Dyes Close to the Cyanine Limit}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800279}} + +@article{Dah71, + Author = {D\"ahne, S. and Radeglia, R.}, + Date-Added = {2014-12-10 07:27:13 +0000}, + Date-Modified = {2014-12-10 07:27:28 +0000}, + File = {:Users/boris/bibliography/cyanine/dahne_1971a.pdf:PDF}, + Journal = {Tetrahedron}, + Keywords = {Cyanine, Polymethine}, + Owner = {bleguenn}, + Pages = {3673-3693}, + Timestamp = {2014.12.09}, + Title = {Revision der Lewis-Calvin-Regel zur Charakterisierung Vinyloger Polyen- und Polymethin{\"a}hnlicher Verbindungen}, + Volume = {27}, + Year = {1971}} + +@article{Ter10, + Author = {Terenziani, Francesca and Przhonska, Olga V. and Webster, Scott and Padilha, Lazaro A. and Slominsky, Yuriy L. and Davydenko, Iryna G. and Gerasov, Andriy O. and Kovtun, Yuriy P. and Shandura, Mykola P. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W. and Painelli, Anna}, + Date-Added = {2014-12-05 10:50:49 +0000}, + Date-Modified = {2014-12-05 10:50:58 +0000}, + Doi = {10.1021/jz100430x}, + Eprint = {http://dx.doi.org/10.1021/jz100430x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {12}, + Pages = {1800-1804}, + Title = {Essential-State Model for Polymethine Dyes: Symmetry Breaking and Optical Spectra}, + Url = {http://dx.doi.org/10.1021/jz100430x}, + Volume = {1}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz100430x}} + +@article{Hu13b, + Abstract = {Polymethine dyes (PDs) with absorption bands in the near-infrared region undergo symmetry breaking in polar solvents. To investigate how symmetry breaking affects nonlinear optical responses of PDs{,} an extensive and challenging experimental characterization of a cationic 2-azaazulene polymethine dye{,} including linear absorption{,} fluorescence{,} two-photon absorption and excited-state absorption{,} has been performed in two solvents with different polarity. Based on this extensive set of experimental data{,} a three-electronic-state model{,} accounting for the coupling of electronic degrees of freedom to molecular vibrations and polar solvation{,} has been reliably parameterized and validated for this dye{,} fully rationalizing optical spectra in terms of spectral position{,} intensities and bandshapes. In low-polarity solvents where the dye is mainly in its symmetric form{,} a nominally forbidden two-photon absorption band is observed{,} due to a vibronic activation mechanism. Inhomogeneous broadening plays a major role in polar solvents: absorption spectra represent the weighted sum of contributions from states with a variable amount of symmetry breaking{,} leading to a complex evolution of linear and nonlinear optical spectra with solvent polarity. In more polar solvents{,} the dominant role of the asymmetric form leads to the activation of two-photon absorption as a result of the symmetry lowering. The subtle interplay between the two mechanisms for two-photon absorption activation{,} vibronic coupling and polar solvation{,} can be fully accounted for within the proposed microscopic model allowing a detailed interpretation of the optical spectra of PDs.}, + Author = {Hu, Honghua and Przhonska, Olga V. and Terenziani, Francesca and Painelli, Anna and Fishman, Dmitry and Ensley, Trenton R. and Reichert, Matthew and Webster, Scott and Bricks, Julia L. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2014-12-05 10:41:58 +0000}, + Date-Modified = {2014-12-05 10:42:09 +0000}, + Doi = {10.1039/C3CP50811K}, + Issue = {20}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7666-7678}, + Publisher = {The Royal Society of Chemistry}, + Title = {Two-photon absorption spectra of a near-infrared 2-azaazulene polymethine dye: solvation and ground-state symmetry breaking}, + Url = {http://dx.doi.org/10.1039/C3CP50811K}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50811K}} + +@article{Tol97, + Author = {Tolbert, Laren M. and Zhao, Xiaodong}, + Date-Added = {2014-12-05 10:40:57 +0000}, + Date-Modified = {2014-12-05 10:41:05 +0000}, + Doi = {10.1021/ja9626953}, + Eprint = {http://dx.doi.org/10.1021/ja9626953}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {3253-3258}, + Title = {Beyond the Cyanine Limit:  Peierls Distortion and Symmetry Collapse in a Polymethine Dye}, + Url = {http://dx.doi.org/10.1021/ja9626953}, + Volume = {119}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja9626953}} + +@article{Hu13, + Author = {Hu, Chong and Sun, Wen and Cao, Jianfang and Gao, Pan and Wang, Jingyun and Fan, Jiangli and Song, Fengling and Sun, Shiguo and Peng, Xiaojun}, + Date-Added = {2014-12-05 10:40:03 +0000}, + Date-Modified = {2014-12-10 07:41:50 +0000}, + Doi = {10.1021/ol401838p}, + Eprint = {http://dx.doi.org/10.1021/ol401838p}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {4022-4025}, + Title = {A Ratiometric Near-Infrared Fluorescent Probe for Hydrazine and Its in Vivo Applications}, + Url = {http://dx.doi.org/10.1021/ol401838p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401838p}} + +@article{Wan13d, + Abstract = {We describe the design and synthesis of a cyanine-based near-infrared ratiometric fluorescent probe{,} HS-Cy{,} for H2S detection{,} which features rapid response{,} high sensitivity{,} and mitochondria targeting. After a rapid quenching at 780 nm by initial nucleophilic addition on the aldehyde group{,} HS-Cy experienced a polymethine [small pi]-electron conjugation modulation triggered by a second nucleophilic addition on the ester{,} releasing the cyanine fluorophore which underwent tautomerism from enol form to ketone form. Therefore{,} gradual emergence of a new peak at 625 nm was observed{,} constructing a ratiometric signal for H2S with a detection limit of 5.0-10 nM{,} which is the most sensitive among the reported H2S-sensing fluorescent probes. HS-Cy was proven to selectively locate into mitochondria with faster trapping kinetics towards H2S. Based on this{,} the endogenously generated H2S in human A549 cells was ratiometrically detected and imaged by HS-Cy.}, + Author = {Wang, Xu and Sun, Juan and Zhang, Weihong and Ma, Xiaoxu and Lv, Jianzheng and Tang, Bo}, + Date-Added = {2014-12-05 10:38:51 +0000}, + Date-Modified = {2014-12-05 10:39:08 +0000}, + Doi = {10.1039/C3SC50369K}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {2551-2556}, + Publisher = {The Royal Society of Chemistry}, + Title = {A near-infrared ratiometric fluorescent probe for rapid and highly sensitive imaging of endogenous hydrogen sulfide in living cells}, + Url = {http://dx.doi.org/10.1039/C3SC50369K}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC50369K}} + +@article{Bel12b, + Abstract = {Spectroscopic properties{,} two-photon absorption (TPA) and excited state absorption (ESA){,} of two organic cyanine dyes and of a ruthenium based organometallic cyanine are compared in order to rationalize their similar ns-optical power limiting (OPL) efficiency in the telecommunication wavelength range. The TPA contribution to the ns-OPL behavior is higher for both organic cyanines{,} while the main process is a TPA-induced ESA in the case of the organometallic system{,} in which the ruthenium induces a broadening of the NIR-ESA band and resulting in a strong spectral overlap between TPA and ESA spectra.}, + Author = {Bellier, Quentin and Makarov, Nikolay S. and Bouit, Pierre-Antoine and Rigaut, Stephane and Kamada, Kenji and Feneyrou, Patrick and Berginc, Gerard and Maury, Olivier and Perry, Joseph W. and Andraud, Chantal}, + Date-Added = {2014-12-05 10:37:44 +0000}, + Date-Modified = {2014-12-05 10:37:49 +0000}, + Doi = {10.1039/C2CP40779E}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15299-15307}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths}, + Url = {http://dx.doi.org/10.1039/C2CP40779E}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP40779E}} + +@article{Hal10, + Abstract = {All-optical switching applications require materials with large third-order nonlinearities and low nonlinear optical losses. We present a design approach that involves enhancing the real part of the third-order polarizability (γ) of cyanine-like molecules through incorporation of polarizable chalcogen atoms into terminal groups, while controlling the molecular length to obtain favorable one- and two-photon absorption resonances that lead to suitably low optical loss and appreciable dispersion enhancement of the real part of γ. We implemented this strategy in a soluble bis(selenopyrylium) heptamethine dye that exhibits a real part of γ that is exceptionally large throughout the wavelength range used for telecommunications, and an imaginary part of γ, a measure of nonlinear loss, that is smaller by two orders of magnitude. This combination is critical in enabling low-power, high-contrast optical switching.}, + Author = {Hales, Joel M. and Matichak, Jonathan and Barlow, Stephen and Ohira, Shino and Yesudas, Kada and Br{\'e}das, Jean-Luc and Perry, Joseph W. and Marder, Seth R.}, + Date-Added = {2014-12-05 10:37:09 +0000}, + Date-Modified = {2014-12-05 10:37:12 +0000}, + Doi = {10.1126/science.1185117}, + Eprint = {http://www.sciencemag.org/content/327/5972/1485.full.pdf}, + Journal = {Science}, + Number = {5972}, + Pages = {1485-1488}, + Title = {Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit}, + Url = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Volume = {327}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1185117}} + +@article{qchem2006, + Author = {Y. Shao and L. Fusti-Molnar and Y. Jung and J. Kussmann and C. Ochsenfeld and S. Brown and A. T. B. Gilbert and L. V. Slipchenko and S. V. Levchenko and D. P. O'Neill and R. A. Distasio Jr and R. C. Lochan and T. Wang and G.J.O. Beran and N.A. Besley and J.M. Herbert and C.Y. Lin and T. {Van Voorhis} and S.H. Chien and A. Sodt and R.P. Steele and V.A. Rassolov and P. Maslen and P.P. Korambath and R.D. Adamson and B. Austin and J. Baker and E.F.C. Bird and H. Daschel and R.J. Doerksen and A. Dreuw and B.D. Dunietz and A.D. Dutoi and T.R. Furlani and S.R. Gwaltney and A. Heyden and S. Hirata and C.-P. Hsu and G.S. Kedziora and R.Z. Khalliulin and P. Klunziger and A.M. Lee and W.Z. Liang and I. Lotan and N. Nair and B. Peters and E.I. Proynov and P.A. Pieniazek and Y.M. Rhee and J. Ritchie and E. Rosta and C.D. Sherrill and A.C. Simmonett and J.E. Subotnik and H.L. {Woodcock III} and W. Zhang and A.T. Bell and A.K. Chakraborty and D.M. Chipman and F.J. Keil and A. Warshel and W.J. Hehre and H.F. {Schaefer III} and J. Kong and A.I. Krylov and P.M.W. Gill and M. Head-Gordon}, + Date-Added = {2014-11-25 13:36:05 +0000}, + Date-Modified = {2014-11-25 13:36:05 +0000}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {chibani-s}, + Pages = {3172-3191}, + Timestamp = {2014.06.24}, + Title = {Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package}, + Volume = {8}, + Year = {2006}} + +@article{Li14b, + Author = {Li, Hao and Nieman, Reed and Aquino, Ad{\'e}lia J. A. and Lischka, Hans and Tretiak, Sergei}, + Date-Added = {2014-11-25 13:14:20 +0000}, + Date-Modified = {2014-11-25 13:14:37 +0000}, + Doi = {10.1021/ct500072f}, + Eprint = {http://dx.doi.org/10.1021/ct500072f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3280-3289}, + Title = {Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes}, + Url = {http://dx.doi.org/10.1021/ct500072f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500072f}} + +@article{Dae14, + Abstract = {Abstract The excited-state dynamics simulations of 2-(2′-hydroxyphenyl)benzoxazole (HBO) and hydrated \{HBO\} were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular \{PT\} through hydrogen-bonded network occur. \{PT\} time of free \{HBO\} is ultrafast at 28 fs, whereas, the \{PT\} time of HBO(H2O) takes longer with time range of 43--193 fs depending on the initial structure. The slow \{PT\} process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. }, + Author = {Rathawat Daengngern and Nawee Kungwan}, + Date-Added = {2014-11-25 13:14:03 +0000}, + Date-Modified = {2015-12-04 13:29:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {147--154}, + Title = {Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Volume = {609}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}} + +@article{Chr95, + Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. }, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2014-11-25 13:04:51 +0000}, + Date-Modified = {2017-01-18 03:07:25 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {409--418}, + Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Volume = {243}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + +@article{Hat00, + Author = {H\"attig, C. and Weigend, F.}, + Date-Added = {2014-11-25 12:58:59 +0000}, + Date-Modified = {2017-04-26 13:09:53 +0000}, + Journal = Jcp, + Pages = {5154--5161}, + Title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation}, + Volume = 113, + Year = 2000} + +@article{Kra13, + Author = {Krauter, Caroline M. and Pernpointner, Markus and Dreuw, Andreas}, + Date-Added = {2014-11-24 15:23:39 +0000}, + Date-Modified = {2015-03-10 16:27:48 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4776675}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044107}, + Title = {Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4776675}} + +@article{Rhe07, + Abstract = { Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state analogues of ground state scaled second-order M{\o}ller−Plesset (MP2) methods. The first approach employs two parameters to scale the two spin components of the direct term of CIS(D), starting from the two-parameter spin-component scaled (SCS) MP2 ground state, and is termed SCS−CIS(D). An efficient resolution-of-the-identity (RI) implementation of this approach is described. The second approach employs a single parameter to scale only the opposite-spin direct term of CIS(D), starting from the one-parameter scaled opposite-spin (SOS) MP2 ground state, and is called SOS−CIS(D). By utilizing auxiliary basis expansions and a Laplace transform, a fourth-order algorithm for SOS−CIS(D) is described and implemented. The parameters that describe SCS−CIS(D) and SOS−CIS(D) are optimized based on a training set that includes valence excitations of various organic molecules and Rydberg transitions of water and ammonia, and they significantly improve upon CIS(D) itself. The accuracy of the two methods is found to be comparable. This arises from a strong correlation between the same-spin and the opposite-spin portions of the excitation energy terms. The methods are successfully applied to the zincbacteriochlorin−bacteriochlorin charge-transfer transition, for which time-dependent density functional theory, with presently available exchange-correlation functionals, is known to fail. The methods are also successfully applied to describe various electronic transitions outside of the training set. The efficiency of the SOS−CIS(D) and the auxiliary basis implementation of CIS(D) and SCS−CIS(D) are confirmed with a series of timing tests. }, + Author = {Rhee, Young Min and Head-Gordon, Martin}, + Date-Added = {2014-11-24 15:19:48 +0000}, + Date-Modified = {2016-05-27 07:33:20 +0000}, + Doi = {10.1021/jp068409j}, + Eprint = {http://dx.doi.org/10.1021/jp068409j}, + Journal = {J. Phys. Chem. A}, + Pages = {5314-5326}, + Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods}, + Url = {http://dx.doi.org/10.1021/jp068409j}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}} + +@article{Hea99, + Author = {Head-Gordon, Martin and Oumi, Manabu and Maurice, David}, + Date-Added = {2014-11-24 15:17:13 +0000}, + Date-Modified = {2014-11-24 15:17:20 +0000}, + Doi = {10.1080/00268979909482996}, + Eprint = {http://dx.doi.org/10.1080/00268979909482996}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {593-602}, + Title = {Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction}, + Url = {http://dx.doi.org/10.1080/00268979909482996}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268979909482996}} + +@article{Fil14, + Author = {Filatov, Michael and Huix-Rotllant, Miquel}, + Date-Added = {2014-11-10 17:47:15 +0000}, + Date-Modified = {2014-11-10 18:05:39 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4887087}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024112}, + Title = {Assessment of Density Functional Theory Based $\Delta$SCF and Linear Response Methods for Longest Wavelength Excited States of Extended $\Pi$-Conjugated Molecular Systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4887087}} + +@article{Bou14c, + Author = {Boulanger, Paul and Chibani, Siwar and Le Guennic, Boris and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2014-11-07 14:43:37 +0000}, + Date-Modified = {2014-11-07 14:43:53 +0000}, + Doi = {10.1021/ct500552e}, + Eprint = {http://dx.doi.org/10.1021/ct500552e}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4548-4556}, + Title = {Combining the Bethe--Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples}, + Url = {http://dx.doi.org/10.1021/ct500552e}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500552e}} + +@article{Cha14b, + Abstract = {We have investigated with first principle approaches the optical signatures of derivatives combining a BODIPY core and cyanine-like side chains. More precisely{,} we computed the 0-0 energies with a Time-Dependent Density Functional Theory (TD-DFT) procedure systematically including both vibrational and continuum solvent effects. However{,} despite its refinement{,} this protocol yields large deviations compared to experimental references. For this reason{,} we turned towards a mixed protocol where the potential energy surfaces of both the ground and the first electronically excited states are evaluated with TD-DFT whereas the vertical transition energies (both absorption and emission) are determined with the CIS(D)/SOS-CIS(D) approaches{,} that include a perturbative correction for the double excitations. The pros and cons of such a mixed method are discussed in the framework of these challenging dyes.}, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-11-07 09:41:50 +0000}, + Date-Modified = {2014-11-07 09:42:52 +0000}, + Doi = {10.1039/C4RA09494H}, + Issue = {90}, + Journal = {RSC Adv.}, + Pages = {49449-49456}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-States of BODIPY-Cyanines: Ultimate TD-DFT Challenges?}, + Url = {http://dx.doi.org/10.1039/C4RA09494H}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA09494H}} + +@article{Val14, + Abstract = {Abstract The electronic excited states of \{BF2\} dipyrromethene (2BrDPM, DPMI, DPMII, \{PM567\} and 4PhDPM) complexes were investigated using the extended multi-configuration quasi-degenerate at the second order of perturbation theory (XMCQDPT2) and the second-order approximate coupled-cluster (CC2) methods. The excitation energies calculated by \{CC2\} are significantly overestimated by 0.42--0.59 eV because of the substantial contributions of double excitation levels to excited states (>10%). However, the calculated \{XMCQDPT2\} excitation energies agree well with experimental ones within the accuracy 0.11--0.20 eV. The very low lasing efficiency (7.8--8.4%) of 4PhDPM compound was explained by the T1 â†’ T4 and T1 â†’ T5 reabsorptions at \{XMCQDPT2\} level of theory. The molecular photonics of pyrromethenes are studied using a combination of the first-principle and semi-empirical calculations. The main mechanism for the deactivation of the energy of the first singlet excited electronic state is the radiative electronic transition for DPMI, DPMII, \{PM567\} and 4PhDPM compounds. Also, the main mechanism for the quenching of fluorescence in considered complexes (except \{DPMII\} compound) is the internal conversion. The processes of the internal conversion and intersystem crossing compete with each other in \{DPMII\} compound. The measured and calculated fluorescence quantum yields agree well for all considered molecules. }, + Author = {R.R. Valiev and A.N. Sinelnikov and Y.V. Aksenova and R.T. Kuznetsova and M.B. Berezin and A.S. Semeikin and V.N. Cherepanov}, + Date-Added = {2014-11-06 09:05:45 +0000}, + Date-Modified = {2014-11-06 10:00:37 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.042}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Quantum yields}, + Number = {0}, + Pages = {323 - 329}, + Title = {The Computational and Experimental Investigations of Photophysical and Spectroscopic Properties of BF2 Dipyrromethene Complexes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Volume = {117}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.042}} + +@misc{zzz-clr-6, + Date-Added = {2014-09-25 09:03:58 +0000}, + Date-Modified = {2014-09-25 09:03:58 +0000}, + Note = {Note that for the 5-Br-{\bfseries I}, the LR-PCM-TD-PBE0 frequency calculations returns a weak imaginary frequency for the planar ($C_s$) structure. As i) the gas phase calculations yield a proper $C_s$ minimum; ii) LR-PCM-TD-DFT geometry optimisations starting with a twisted ($C_1$) structure failed to converged (spurious excited-states), we have sticked to the $C_s$ structure for that compound.}} + +@misc{zzz-clr-5, + Date-Added = {2014-09-24 16:30:44 +0000}, + Date-Modified = {2014-09-24 16:30:44 +0000}, + Note = {We use the usual transition energies//geometry notation throughout.}} + +@article{Alb14, + Author = {Alberto, Marta E. and De Simone, Bruna C. and Mazzone, Gloria and Quartarolo, Angelo D. and Russo, Nino}, + Date-Added = {2014-09-24 14:23:57 +0000}, + Date-Modified = {2016-12-08 10:07:34 +0000}, + Doi = {10.1021/ct500426h}, + Eprint = {http://dx.doi.org/10.1021/ct500426h}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4006-4013}, + Title = {Theoretical Determination of Electronic Spectra and Intersystem Spin--Orbit Coupling: The Case of Isoindole-BODIPY Dyes}, + Url = {http://dx.doi.org/10.1021/ct500426h}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500426h}} + +@article{Nak14, + Author = {Nakanishi, Kentaro and Sasamori, Takahiro and Kuramochi, Kouji and Tokitoh, Norihiro and Kawabata, Takeo and Tsubaki, Kazunori}, + Date-Added = {2014-09-11 13:26:13 +0000}, + Date-Modified = {2015-03-10 16:28:16 +0000}, + Doi = {10.1021/jo500085a}, + Eprint = {http://dx.doi.org/10.1021/jo500085a}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2625-2631}, + Title = {Synthesis and Properties of Butterfly-Shaped Expanded Naphthofuran Derivatives}, + Url = {http://dx.doi.org/10.1021/jo500085a}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo500085a}} + +@article{Roy14, + Abstract = {The design{,} synthesis and fluoride sensing ability of a 7-nitro-2{,}1{,}3-benzoxadiazole (NBD) based chemodosimeter is reported. Theoretical calculations were used to design a more applicable off-on response{,} by choosing NBD as the accurate fluorophore. Reaction of the NBD-probe with 300 equivalents of tetrabutyl ammonium fluoride (TBAF) exhibited a response time of 80 minutes and the reaction was selective to F- and sensing of the ion was marked by a 110-fold enhancement of green fluorescence. The off-on fluorescence characteristics of the probe enabled its application in live-cell imaging of intracellular F- ions.}, + Author = {Roy, Arundhati and Datar, Avdhoot and Kand, Dnyaneshwar and Saha, Tanmoy and Talukdar, Pinaki}, + Date-Added = {2014-09-11 12:59:25 +0000}, + Date-Modified = {2014-09-11 12:59:30 +0000}, + Doi = {10.1039/C3OB41886C}, + Issue = {13}, + Journal = {Org. Biomol. Chem.}, + Pages = {2143-2149}, + Publisher = {The Royal Society of Chemistry}, + Title = {A fluorescent off-on NBD-probe for F- sensing: theoretical validation and experimental studies}, + Url = {http://dx.doi.org/10.1039/C3OB41886C}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41886C}} + +@article{Gor14, + Abstract = {The validity of the chromane helicity rule correlating the sense of twist within the dihydropyran ring with the CD sign of the 1Lb band observed at ca. 290 nm in their electronic circular dichroism (ECD) spectra is examined using a set of natural (S)-trolox derivatives. To investigate both the scope and the limitations of the rule a combination of ECD spectroscopy{,} especially the temperature dependence of the ECD spectra{,} single crystal X-ray diffraction analyses{,} and density functional theory (DFT) calculations was used. A thorough conformational analysis supported by the X-ray data led to the identification of predominant conformers. Then{,} a comparison of the experimental ECD spectra with the spectra simulated by TDDFT calculations allowed for a reasonable interpretation of the accumulated data. The results clearly indicated that to avoid the possibility of erroneous conclusions the chromane helicity rule should be used with great caution. This is likely related to the conformational flexibility of tested compounds by which conformers of different helicities can be produced. Therefore{,} based on the results presented here{,} it is strongly recommended that the conclusions derived from analysis of experimental data are supported with the appropriate theoretical computations.}, + Author = {Gorecki, Marcin and Suszczynska, Agata and Woznica, Magdalena and Baj, Aneta and Wolniak, Michal and Cyranski, Michal K. and Witkowski, Stanislaw and Frelek, Jadwiga}, + Date-Added = {2014-09-11 12:58:56 +0000}, + Date-Modified = {2014-09-11 12:59:04 +0000}, + Doi = {10.1039/C3OB42376J}, + Issue = {14}, + Journal = {Org. Biomol. Chem.}, + Pages = {2235-2254}, + Publisher = {The Royal Society of Chemistry}, + Title = {Chromane helicity rule - scope and challenges based on an ECD study of various trolox derivatives}, + Url = {http://dx.doi.org/10.1039/C3OB42376J}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB42376J}} + +@article{Lon13, + Abstract = {In this work{,} compound 1 has been rationally designed and synthesized as a new fluorescent probe for biological thiols. Notably{,} probe 1 has almost no background fluorescence ([capital Phi]f < 0.0001) in aqueous solutions; however{,} it exhibited fluorescence turn-on response to thiols with high sensitivity (a 246-fold fluorescence enhancement and a low detection limit of 0.22 [small mu ]M for Cys). Moreover{,} probe 1 showed excellent thiol specificity over other biologically relevant species. The kinetic studies indicated that the probe responded to thiols rapidly{,} and the pseudo-first-order rate constants of probe 1 reaction with Cys{,} Hcy{,} and GSH were determined to be 1.85842{,} 0.67656{,} and 0.51519 min-1{,} respectively. A possible detection mechanism was proposed to involve the Michael addition of the thiol to the [small alpha]{,}[small beta]-unsaturated ketone{,} followed by a cleavage of the hemiketal group{,} thereby leading to the formation of a fluorescent 7-hydroxyl coumarin derivative. Furthermore{,} the optical responses of probe 1 to thiols were studied by TD-DFT calculations. Finally{,} probe 1 has been successfully applied to the detection of biological thiols in human blood serum. And the intracellular imaging applications established that probe 1 can be used to detect different concentrations of intracellular thiols in living cells.}, + Author = {Long, Lingliang and Zhou, Liping and Wang, Lin and Meng, Suci and Gong, Aihua and Du, Fengyi and Zhang, Chi}, + Date-Added = {2014-09-11 12:58:39 +0000}, + Date-Modified = {2014-09-11 12:58:43 +0000}, + Doi = {10.1039/C3OB41741G}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {8214-8220}, + Publisher = {The Royal Society of Chemistry}, + Title = {A coumarin-based fluorescent probe for biological thiols and its application for living cell imaging}, + Url = {http://dx.doi.org/10.1039/C3OB41741G}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41741G}} + +@article{Jon13, + Abstract = {A synthetic{,} structural and theoretical investigation into the solid-state{,} solution and gas phase structure(s) of six 2-acylmethyl-4{,}4-dimethyl-2-oxazolines is reported. Four of these materials{,} viz. [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]benzenemethanol (3a){,} [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]-(4-nitrobenzene)methanol (3b){,} 1-(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)-3{,}3-dimethyl-1-buten-2-ol (3d) and (E)-1-phenyl-2-((3aR)-3{,}3a{,}8{,}8a-tetrahydro-2H-indeno[1{,}2-d]oxazol-2-ylidene)ethanone (3f) have been characterised in the solid-state by single crystal X-ray diffraction studies. These data represent the first solid-state structural studies of this class of compounds and details the first synthesis and full characterisation of chiral derivative 3f. All four of these materials are shown to exist in the solid phase in the enamine tautomeric form (e.g.{,} 3a is best described as 2-[4{,}4-dimethyl-2-oxazolidinylidene]-1-phenylethanone) and it is suggested (NMR{,} IR) that this isomeric form is likely also retained in solution (e.g.{,} CDCl3) as the more stable isomer. An investigation of the relative gas phase stabilities of the three possible (i.e.{,} the (Z)-enol{,} keto and enamine) isomers of all five compounds by DFT at the B3LYP/6-311G(d) level of theory confirms the latter as the most stable form. The energy differences between the enamine and keto tautomers have been calculated to be the lowest for derivative 3d. These results are compared and contrasted with the previously reported NMR studies of such compounds which have identified the keto form as being a minor (albeit solution) tautomer. Equilibrium solution tautomer distributions for 3d are found to be solvent dependent. The protonated form of 3a{,} isolated as the HSO4- salt (i.e.4a){,} has been further characterised in the solid state by single crystal X-ray diffraction. These data represent the first example of a protonated oxazoline to be structurally elucidated and confirms that upon protonation{,} the keto (oxazoline) tautomer is the energetically favoured form in the solid-state. This observation is further supported by DFT studies for the gas phase protonated forms of such materials. Further DFT (B3LYP/6-311G(d)) calculations employing the SM8 or SMD solvation models were then applied to address the observed solution isomeric distribution for 3d; these results corroborate the gas phase theoretical treatment and also yield values that predict the higher solution stability of the enamine form as observed{,} although they fail to account for the existence of the keto form as a minor solution state tautomer. To access the availability of an enol-form{,} via hypothetical de-protonation to the enolate{,} compound 3a was treated with hydrated Cu(NO3)2 in EtOH solution. The resulting isolated green-coloured product (5){,} the first metal derivative of this entire class of ligands{,} is best described (IR{,} X-ray diffraction) as a coordinated enolate complex{,} i.e.{,} Cu(3a-H)2. Complex 5 crystallizes in the P21/c space group with four molecules in the unit cell. The coordination geometry around the formal Cu2+ metal centre is determined to be highly distorted square planar in nature ([small tau]4 = 0.442). TD-DFT is used to give a reasonable explanation for the intensity of the absorbance band observed in the visible region for solutions of 5. These latter experiments strongly suggest that the title class of compounds may have considerable potential as ligands in coordination chemistry and/or metal-mediated catalysis.}, + Author = {Jones, Roderick C. and Herasymchuk, Khrystyna and Mahdi, Tayseer and Petrov, Anna and Resanovic, Sanja and Vaughan, Douglas G. and Lough, Alan J. and Quail, J. Wilson and Koivisto, Bryan D. and Wylie, R. Stephen and Gossage, Robert A.}, + Date-Added = {2014-09-11 12:58:13 +0000}, + Date-Modified = {2014-09-11 12:58:17 +0000}, + Doi = {10.1039/C3OB25867J}, + Issue = {21}, + Journal = {Org. Biomol. Chem.}, + Pages = {3484-3493}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic{,} spectroscopic{,} crystallographic and theoretical treatment}, + Url = {http://dx.doi.org/10.1039/C3OB25867J}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB25867J}} + +@misc{zzz-ot-3, + Date-Added = {2014-09-04 07:52:29 +0000}, + Date-Modified = {2014-09-04 07:52:29 +0000}, + Note = {For fluorescence, Santoro and coworkers reported that the accuracy of the intensities in the stick spectrum to be more sensitive to the accuracy ($\nu^3$ dependency) than their absorption counterpart, \cite{San07a,San07b,San08b} which in turn could affect after convolution the positions of the bands.}} + +@article{Chi14c, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, D.}, + Date-Added = {2014-08-28 08:21:14 +0000}, + Date-Modified = {2014-11-07 09:20:52 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4574--4582}, + Title = {Improving the Accuracy of Excited State Simulations of BODIPY and aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach}, + Volume = {10}, + Year = {2014}} + +@article{Ing05, + Author = {Ingrosso, Francesca and Ladanyi, Branka M. and Mennucci, Benedetta and Elola, M. Dolores and Tomasi, Jacopo}, + Date-Added = {2014-08-21 06:50:19 +0000}, + Date-Modified = {2014-08-21 06:50:28 +0000}, + Doi = {10.1021/jp0456032}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0456032}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 16851393}, + Number = {8}, + Pages = {3553-3564}, + Title = {Solvation Dynamics in Acetonitrile:  A Study Incorporating Solute Electronic Response and Nuclear Relaxation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0456032}} + +@article{Cer13b, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Mathieu Fanuel and Azzam Charaf-Eddin and Denis Jacquemin}, + Date-Added = {2014-08-21 06:25:44 +0000}, + Date-Modified = {2015-03-18 13:54:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {122--126}, + Title = {Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Volume = {556}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}} + +@misc{zzz-clr-4, + Date-Added = {2014-08-20 12:30:52 +0000}, + Date-Modified = {2014-08-20 12:30:52 +0000}, + Note = {For the large and quite floppy {\bfseries BF4}, standard optimization thresholds have been applied.}} + +@article{Cor14, + Author = {In{\'e}s Corral and Leticia Gonz{\'a}lez and Benedetta Mennucci}, + Date-Added = {2014-08-19 12:46:39 +0000}, + Date-Modified = {2014-08-19 12:47:40 +0000}, + Doi = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Note = {Special Issue: \emph{Excited states: From isolated molecules to complex environments Excited states}}, + Pages = {v}, + Title = {Preface}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}} + +@article{Bud14, + Author = {Budzak, Simon and Medved, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-08-19 11:48:50 +0000}, + Date-Modified = {2014-08-19 12:10:00 +0000}, + Doi = {10.1021/jp5057623}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp5057623}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {5652--5656}, + Title = {Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp5057623}} + +@article{Jac14b, + Author = {Jacquemin, Denis and Chibani, Siwar and Le Guennic, Boris and Mennucci, Benedetta}, + Date-Added = {2014-08-18 14:43:10 +0000}, + Date-Modified = {2016-05-27 07:33:10 +0000}, + Doi = {10.1021/jp504591t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp504591t}, + Journal = {J. Phys. Chem. A}, + Pages = {5343-5348}, + Title = {Solvent Effects on Cyanine Derivatives: A PCM Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp504591t}} + +@article{Rin09b, + Author = {Rinke, Patrick and Janotti, Anderson and Scheffler, Matthias and Van de Walle, Chris G.}, + Date-Added = {2014-07-30 19:14:25 +0000}, + Date-Modified = {2014-07-30 19:14:35 +0000}, + Doi = {10.1103/PhysRevLett.102.026402}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {4}, + Pages = {026402}, + Publisher = {American Physical Society}, + Title = {Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $GW$ Approach for the Silicon Self-Interstitial}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Volume = {102}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.102.026402}} + +@article{Boc10, + Author = {Bockstedte, Michel and Marini, Andrea and Pankratov, Oleg and Rubio, Angel}, + Date-Added = {2014-07-30 19:12:38 +0000}, + Date-Modified = {2014-07-30 19:12:45 +0000}, + Doi = {10.1103/PhysRevLett.105.026401}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {4}, + Pages = {026401}, + Publisher = {American Physical Society}, + Title = {Many-Body Effects in the Excitation Spectrum of a Defect in SiC}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.026401}} + +@article{Gro01, + Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.}, + Date-Added = {2014-07-30 19:10:46 +0000}, + Date-Modified = {2014-07-30 19:10:52 +0000}, + Doi = {10.1103/PhysRevLett.86.472}, + Issue = {3}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {0}, + Pages = {472--475}, + Publisher = {American Physical Society}, + Title = {High Accuracy Many-Body Calculational Approaches for Excitations in Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Volume = {86}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.86.472}} + +@misc{zzz-bse-3, + Date-Added = {2014-07-30 19:05:18 +0000}, + Date-Modified = {2015-05-20 06:42:59 +0000}, + Note = {$\%T_1$ gives the weight of the single excitations in the coupled cluster calculations. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Tam14a, + Author = {Tamblyn, Isaac and Refaely-Abramson, Sivan and Neaton, Jeffrey B and Kronik, Leeor}, + Date-Added = {2014-07-23 10:38:15 +0000}, + Date-Modified = {2014-09-04 07:52:15 +0000}, + Doi = {10.1021/jz5010939}, + Journal = jpl, + Note = {doi: 10.1021/jz5010939}, + Pages = {2734--2741}, + Title = {{Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional}}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz5010939}} + +@incollection{Aut08a, + Address = {Chichester, UK}, + Author = {Autschbach, J.}, + Booktitle = {Computational Inorganic and Bioinorganic Chemistry}, + Date-Added = {2014-07-23 10:37:57 +0000}, + Date-Modified = {2014-07-23 10:37:57 +0000}, + Editor = {Solomon, E. I. and Scott, R. A. and King, R. B}, + Pages = {71-90}, + Publisher = {John Wiley \& Sons}, + Series = {Encyclopedia of Inorganic Chemistry}, + Title = {Spectroscopic Properties obtained from Time--Dependent Density Functional Theory (TD-DFT)}, + Url = {http://dx.doi.org/10.1002/0470862106.ia600}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/0470862106.ia600}} + +@incollection{Eli09, + Address = {Hoboken, NJ}, + Author = {P. Elliott and K. Burke and F. Furche}, + Booktitle = {Reviews of Computational Chemistry}, + Date-Added = {2014-07-23 10:37:47 +0000}, + Date-Modified = {2014-07-23 10:37:47 +0000}, + Editor = {K. B. Lipkowitz and T. R. Cundari}, + Publisher = {Wiley}, + Title = {Excited states from time-dependent density functional theory}, + Year = {2009}} + +@article{Ste12b, + Author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer}, + Date-Added = {2014-07-23 10:37:09 +0000}, + Date-Modified = {2014-07-23 10:37:09 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {3740-3744}, + Title = {Curvature and frontier orbital energies in density functional theory}, + Url = {http://dx.doi.org/10.1021/jz3015937}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz3015937}} + +@article{Zhe14, + Author = {H. Zhekova and M. Krykunov and J. Autschbach and T. Ziegler}, + Date-Added = {2014-07-22 19:15:17 +0000}, + Date-Modified = {2014-11-10 18:43:25 +0000}, + Journal = {J. Chem. Theory Comput.}, + Owner = {chibani-s}, + Pages = {3299--3307}, + Timestamp = {2014.07.16}, + Title = {Applications of Time Dependent and Time Independent Density Functional Theory to the First $\pi$ to $\pi^\star$ Transition in Cyanine Dyes}, + Volume = {10}, + Year = {2014}} + +@misc{zzz-ot-2, + Date-Added = {2014-07-21 14:19:55 +0000}, + Date-Modified = {2014-07-21 14:19:55 +0000}, + Note = {For the sake of clarity, we have used the same notation as in previous works for the molecules belonging to this 0-0 benchmark set, but using the {\bfseries 00-} prefix to avoid confusion with the molecules used in the vibronic set. Note that many compounds are common to both sets.}} + +@article{Avi13b, + Author = {Avila Ferrer, Francisco J. and Barone, Vincenzo and Cappelli, Chiara and Santoro, Fabrizio}, + Date-Added = {2014-07-15 14:16:43 +0000}, + Date-Modified = {2014-07-15 14:16:56 +0000}, + Doi = {10.1021/ct400197y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400197y}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3597-3611}, + Title = {Duschinsky, Herzberg--Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400197y}} + +@article{Bal13b, + Author = {Balmer, Franziska A. and Ottiger, Philipp and Pfaffen, Chantal and Leutwyler, Samuel}, + Date-Added = {2014-07-15 14:14:59 +0000}, + Date-Modified = {2014-07-15 14:15:14 +0000}, + Doi = {10.1021/jp4069043}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4069043}, + Journal = {J. Phys. Chem. A}, + Number = {41}, + Pages = {10702-10713}, + Title = {Structure and Intermolecular Vibrations of Perylene·trans-1,2-Dichloroethene, a Weak Charge-Transfer Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4069043}} + +@misc{zzz-ot-4, + Date-Added = {2014-07-15 10:45:34 +0000}, + Date-Modified = {2014-09-04 07:53:23 +0000}, + Note = {There was an error in the values obtained for B3LYP in that original work -- it has been corrected here.}} + +@article{Gui13c, + Author = {Guido, Ciro A. and Br{\'e}mond, Eric and Adamo, Carlo and Cortona, Pietro}, + Date-Added = {2014-07-15 08:10:50 +0000}, + Date-Modified = {2014-07-15 08:11:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4775591}, + Eid = 021104, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {-}, + Title = {Communication: One third: A new recipe for the PBE0 paradigm}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4775591}} + +@article{Aus12, + Author = {Austin, Amy and Petersson, George A. and Frisch, Michael J. and Dobek, Frank J. and Scalmani, Giovanni and Throssell, Kyle}, + Date-Added = {2014-07-15 08:10:14 +0000}, + Date-Modified = {2014-07-15 08:10:23 +0000}, + Doi = {10.1021/ct300778e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300778e}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {4989-5007}, + Title = {A Density Functional with Spherical Atom Dispersion Terms}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300778e}} + +@misc{zzz-ot-1, + Date-Added = {2014-07-15 08:03:45 +0000}, + Date-Modified = {2014-07-15 08:04:41 +0000}, + Note = {Note that for {\bfseries XL} with APF-D, a small residual imaginary mode was present irrespective of the selected computational parameters.}} + +@article{Jac14a, + Abstract = { Using a set of 40 conjugated molecules, we assess the performance of an ``optimally tuned'' range-separated hybrid functional in reproducing the experimental 0--0 energies. The selected protocol accounts for the impact of solvation using a corrected linear-response continuum approach and vibrational corrections through calculations of the zero-point energies of both ground and excited-states and provides basis set converged data thanks to the systematic use of diffuse-containing atomic basis sets at all computational steps. It turns out that an optimally tuned long-range corrected hybrid form of the Perdew--Burke--Ernzerhof functional, LC-PBE*, delivers both the smallest mean absolute error (0.20 eV) and standard deviation (0.15 eV) of all tested approaches, while the obtained correlation (0.93) is large but remains slightly smaller than its M06-2X counterpart (0.95). In addition, the efficiency of two other recently developed exchange-correlation functionals, namely SOGGA11-X and ωB97X-D, has been determined in order to allow more complete comparisons with previously published data. }, + Author = {Jacquemin, Denis and Moore, Barry and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen}, + Date-Added = {2014-07-15 07:44:41 +0000}, + Date-Modified = {2014-07-15 08:10:33 +0000}, + Doi = {10.1021/ct5000617}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5000617}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1677-1685}, + Title = {Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0--0 Electronic Excitation Energies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5000617}} + +@article{Whi73, + Author = {Whitten, J. L.}, + Date-Added = {2014-06-20 12:03:41 +0000}, + Date-Modified = {2014-06-20 12:05:31 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1679012}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4496-4501}, + Title = {Coulombic potential energy integrals and approximations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1679012}} + +@article{Pal09b, + Author = {Palummo, Maurizia and Hogan, Conor and Sottile, Francesco and Bagal{\'a}, Paolo and Rubio, Angel}, + Date-Added = {2014-06-20 12:00:29 +0000}, + Date-Modified = {2017-01-18 03:11:23 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3204938}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084102}, + Title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3204938}} + +@article{Gar11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2014-06-20 12:00:01 +0000}, + Date-Modified = {2014-06-20 12:00:06 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Bei03, + Author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, + Date-Added = {2014-06-20 11:57:03 +0000}, + Date-Modified = {2017-07-20 07:37:16 +0000}, + Journal = {Phys. Rev. Lett.}, + Number = {7}, + Pages = {076401}, + Title = {Excited-State Forces Within a First-Principle Green's Function Formalism}, + Volume = {90}, + Year = {2003}} + +@article{Wei06, + Abstract = {A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunction with orbital basis sets of split valence{,} triple zeta valence and quadruple zeta valence quality with errors of typically below ca. 0.15 kJ mol-1 per atom; this was demonstrated in conjunction with the recently developed orbital basis sets of types def2-SV(P){,} def2-TZVP and def2-QZVPP for a large set of small molecules representing (nearly) each element in all of its common oxidation states. These auxiliary bases are slightly more than three times larger than orbital bases of split valence quality. Compared to non-approximated treatments{,} computation times for the Coulomb part are reduced by a factor of ca. 8 for def2-SV(P) orbital bases{,} ca. 25 for def2-TZVP and ca. 100 for def2-QZVPP orbital bases.}, + Author = {Weigend, Florian}, + Date-Added = {2014-06-20 11:52:38 +0000}, + Date-Modified = {2014-06-20 11:52:41 +0000}, + Doi = {10.1039/B515623H}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1057-1065}, + Publisher = {The Royal Society of Chemistry}, + Title = {Accurate Coulomb-fitting basis sets for H to Rn}, + Url = {http://dx.doi.org/10.1039/B515623H}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B515623H}} + +@article{Bru06, + Author = {Bruneval, Fabien and Vast, Nathalie and Reining, Lucia}, + Date-Added = {2014-06-20 11:51:06 +0000}, + Date-Modified = {2017-01-18 03:19:16 +0000}, + Doi = {10.1103/PhysRevB.74.045102}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {15}, + Pages = {045102}, + Publisher = {American Physical Society}, + Title = {Effect of Self-Consistency on Quasiparticles in Solids}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Volume = {74}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.74.045102}} + +@article{Fab11, + Author = {Faber, Carina and Janssen, Jonathan Laflamme and C\^ot\'e, Michel and Runge, E. and Blase, X.}, + Date-Added = {2014-06-20 11:48:51 +0000}, + Date-Modified = {2017-01-18 03:13:25 +0000}, + Doi = {10.1103/PhysRevB.84.155104}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Numpages = {5}, + Pages = {155104}, + Publisher = {American Physical Society}, + Title = {Electron-Phonon Coupling in the C${}_{60}$ Fullerene Within the Many-Body $GW$ Approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Volume = {84}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.155104}} + +@article{Bla11b, + Author = {Blase, X. and Attaccalite, C. and Olevano, V.}, + Date-Added = {2014-06-20 11:48:22 +0000}, + Date-Modified = {2017-01-18 03:16:24 +0000}, + Doi = {10.1103/PhysRevB.83.115103}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115103}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115103}} + +@article{Duc13, + Author = {Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-06-20 11:44:47 +0000}, + Date-Modified = {2017-01-18 03:15:01 +0000}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Pages = {245412}, + Title = {Resonant Hot Charge-Transfer Excitations in Fullerene-Porphyrin Complexes: Many-Body Bethe-Salpeter Study}, + Volume = {87}, + Year = {2013}} + +@article{Roc10, + Author = {Dario Rocca and Deyu Lu and Giulia Galli}, + Date-Added = {2014-06-20 11:41:53 +0000}, + Date-Modified = {2017-01-18 03:12:11 +0000}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164109}, + Publisher = {AIP}, + Title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory}, + Volume = {133}, + Year = {2010}} + +@article{Ma10, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2014-06-20 11:41:43 +0000}, + Date-Modified = {2014-06-20 11:41:43 +0000}, + Doi = {10.1021/ct900528h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900528h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {257-265}, + Title = {Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900528h}} + +@article{Tia05b, + Author = {Murilo L. Tiago and James R. Chelikowsky}, + Date-Added = {2014-06-20 11:41:19 +0000}, + Date-Modified = {2017-01-18 03:10:14 +0000}, + Journal = {Solid State Commun.}, + Number = {6}, + Pages = {333 - 337}, + Title = {First-Principles GW-BSE Excitations in Organic Molecules}, + Volume = {136}, + Year = {2005}} + +@article{Ben98, + Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + Date-Added = {2014-06-20 11:39:04 +0000}, + Date-Modified = {2014-06-20 11:39:08 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4514--4517}, + Publisher = {American Physical Society}, + Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An \textit{Ab Initio} Calculation}, + Volume = {80}, + Year = {1998}} + +@article{Str88, + Author = {G. Strinati}, + Date-Added = {2014-06-20 11:34:48 +0000}, + Date-Modified = {2014-06-20 11:36:05 +0000}, + Journal = {Riv. Nuovo Cimento Soc. Ital. Fis.}, + Number = {12}, + Pages = {1--86}, + Title = {Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors}, + Volume = {11}, + Year = {1988}} + +@article{Roh98, + Author = {Rohlfing, Michael and Louie, Steven G.}, + Date-Added = {2014-06-20 11:31:13 +0000}, + Date-Modified = {2014-06-20 11:31:19 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {3320-3323}, + Title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, + Volume = {80}, + Year = {1998}} + +@article{Str82b, + Author = {Strinati, G.}, + Date-Added = {2014-06-20 11:30:51 +0000}, + Date-Modified = {2014-06-20 11:30:55 +0000}, + Doi = {10.1103/PhysRevLett.49.1519}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {0}, + Pages = {1519--1522}, + Publisher = {American Physical Society}, + Title = {Dynamical Shift and Broadening of Core Excitons in Semiconductors}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Volume = {49}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.49.1519}} + +@article{Han79, + Author = {Hanke, W. and Sham, L. J.}, + Date-Added = {2014-06-20 11:30:06 +0000}, + Date-Modified = {2014-06-20 11:30:10 +0000}, + Issue = {5}, + Journal = {Phys. Rev. Lett.}, + Pages = {387--390}, + Publisher = {American Physical Society}, + Title = {Many-Particle Effects in the Optical Excitations of a Semiconductor}, + Volume = {43}, + Year = {1979}} + +@article{Mar59, + Author = {Martin, Paul C. and Schwinger, Julian}, + Date-Added = {2014-06-20 11:25:26 +0000}, + Date-Modified = {2014-06-20 11:25:30 +0000}, + Doi = {10.1103/PhysRev.115.1342}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Sep}, + Pages = {1342--1373}, + Publisher = {American Physical Society}, + Title = {Theory of Many-Particle Systems. I}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Volume = {115}, + Year = {1959}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.115.1342}} + +@article{God88, + Author = {Godby, R. W. and Schl\"uter, M. and Sham, L. J.}, + Date-Added = {2014-06-20 11:22:52 +0000}, + Date-Modified = {2017-01-18 03:20:46 +0000}, + Issue = {17}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Pages = {10159--10175}, + Publisher = {American Physical SHanociety}, + Title = {Self-Energy Operators and Exchange-Correlation Potentials in Semiconductors}, + Volume = {37}, + Year = {1988}} + +@article{Hyb86, + Author = {Hybertsen, Mark S. and Louie, Steven G.}, + Date-Added = {2014-06-20 11:22:32 +0000}, + Date-Modified = {2017-01-18 03:20:26 +0000}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Pages = {5390--5413}, + Title = {Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies}, + Volume = {34}, + Year = {1986}} + +@article{Str80, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:20:38 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {290--294}, + Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal}, + Volume = {45}, + Year = {1980}} + +@article{Str82, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:21:46 +0000}, + Journal = {Phys. Rev. B}, + Pages = {2867--2888}, + Title = {Dynamical aspects of correlation corrections in a covalent crystal Dynamical aspects of correlation corrections in a covalent crystal}, + Volume = {25}, + Year = {1982}} + +@article{Hed65, + Author = {Hedin, Lars}, + Date-Added = {2014-06-20 11:18:56 +0000}, + Date-Modified = {2014-06-20 12:06:07 +0000}, + Issue = {3A}, + Journal = {Phys. Rev. A}, + Pages = {796--823}, + Title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem}, + Volume = {139}, + Year = {1965}} + +@misc{zzz-clr-0, + Date-Added = {2014-06-20 05:28:20 +0000}, + Date-Modified = {2014-06-20 05:28:42 +0000}, + Note = {These values have been determined with the cLR approach on cLR optimized geometries.}} + +@article{Bou13, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:50:21 +0000}, + Date-Modified = {2014-06-19 07:50:30 +0000}, + Doi = {10.1021/ct400097b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2368-2379}, + Title = {Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400097b}} + +@article{Bou14b, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:49:56 +0000}, + Date-Modified = {2016-09-13 06:34:02 +0000}, + Doi = {10.1021/ct5003797}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5003797}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3969--3979}, + Title = {Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5003797}} + +@article{Gui13, + Abstract = { We analyze potentials and limits of the Time-Dependent Density Functional Theory (TD-DFT) approach for the determination of excited-state geometries of organic molecules in gas-phase and in solution. Three very popular DFT exchange-correlation functionals, two hybrids (B3LYP and PBE0) and one long-range corrected (CAM-B3LYP), are here investigated, and the results are compared to the correlated RI-CC2 wave function approach. Solvent effects are further analyzed by means of a polarizable continuum model. A total of 15 organic chromophores (including both small molecules and larger push--pull systems) are considered as prototypes of n → Ï€* and Ï€ → Ï€* singlet excitations. Our analysis allows to point out specific correlations between the accuracy of the various functionals and the type of excitation and/or the type of chemical bonds involved. We find that while the best ground-state geometries are obtained with PBE0 and B3LYP, CAM-B3LYP yields the most accurate description of electronic and geometrical characteristics of excited states, both in gas-phase and in solution. }, + Author = {Guido, Ciro A. and Knecht, Stefan and Kongsted, Jacob and Mennucci, Benedetta}, + Date-Added = {2014-06-19 07:38:28 +0000}, + Date-Modified = {2014-06-19 07:38:37 +0000}, + Doi = {10.1021/ct400021c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400021c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2209-2220}, + Title = {Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400021c}} + +@article{Val10, + Abstract = { We present a systematic investigation of the structural relaxation in the excited state of model retinal chromophores in the gas phase using the complete-active-space self-consistent theory (CASSCF), multiconfigurational second-order perturbation theory (CASPT2), quantum Monte Carlo (QMC), and coupled cluster (CC) methods. In contrast to the CASSCF photoisomerization mechanism of bond inversion followed by torsion around formal double bonds, we find that the other approaches predict an initial skeletal relaxation which does not lead to bond inversion but to a rather flexible retinal chromophore with longer bonds and with the bond-length pattern of the ground state being partly preserved. The relaxation proceeds then preferentially via partial torsion around formal single bonds and does not reach a conical intersection region. Our findings are compatible with solution experiments which point to the existence of multiple minima and relaxation pathways, some of which are nonreactive, do not lead to photoproducts via conical intersection, and are dominant in solution. Our results also demonstrate the importance of a balanced description of dynamical and static correlation in the excited-state gradients and raise serious concerns on the common use of the CASSCF method to investigate structural properties of photoexcited retinal systems. }, + Author = {Valsson, Omar and Filippi, Claudia}, + Date-Added = {2014-06-19 06:52:39 +0000}, + Date-Modified = {2014-06-19 06:52:46 +0000}, + Doi = {10.1021/ct900692y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900692y}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1275-1292}, + Title = {Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900692y}} + +@article{Fra14, + Author = {Frath, Denis and Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-06-12 06:27:49 +0000}, + Date-Modified = {2016-05-27 09:34:33 +0000}, + Doi = {10.1002/anie.201305554}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, dyes/pigments, energy transfer, fluorescence, ligands}, + Pages = {2290--2310}, + Publisher = {WILEY-VCH Verlag}, + Title = {Luminescent Materials: Locking Ï€-Conjugated and Heterocyclic Ligands with Boron(III)}, + Url = {http://dx.doi.org/10.1002/anie.201305554}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201305554}} + +@article{Gra13, + Author = {Markus Graser and Holger Kopacka and Klaus Wurst and Markus Ruetz and Christoph R. Kreutz and Thomas M{\"u}ller and Christa Hirtenlehner and Uwe Monkowius and G{\"u}nther Kn{\"o}r and Benno Bildstein}, + Date-Added = {2014-06-11 18:14:42 +0000}, + Date-Modified = {2014-06-11 18:14:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ica.2013.05.034}, + Issn = {0020-1693}, + Journal = {Inorg. Chim. Acta}, + Keywords = {Fluorescence}, + Number = {0}, + Pages = {116 - 120}, + Title = {Efficient fluorophores based on pyridyl-enolato and enamido difluoroboron complexes: Simple alternatives to boron-dipyrromethene (bodipy) dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Volume = {405}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ica.2013.05.034}} + +@article{Pas14, + Author = {Pascal, Simon and Haefele, Alexandre and Monnereau, Cyrille and Charaf-Eddin, Azzam and Jacquemin, Denis and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2014-06-01 08:38:22 +0000}, + Date-Modified = {2014-06-16 11:42:09 +0000}, + Doi = {10.1021/jp501358q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501358q}, + Journal = {J. Phys. Chem. A}, + Number = {23}, + Pages = {4038--4047}, + Title = {Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501358q}} + +@article{Yak09, + Author = {Yakubovskyi, V. P. and Shandura, M. P. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:07:20 +0000}, + Date-Modified = {2014-05-28 18:09:23 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {3227--3243}, + Title = {Boradipyrromethenecyanines}, + Year = {2009}} + +@article{Sha12, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Gerasov, A. O. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:05:43 +0000}, + Date-Modified = {2014-05-28 18:06:37 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {1825--1834}, + Title = {α-Polymethine-Substituted Boron Dipyrromethenes -- BODIPY-Based NIR Cyanine-Like Dyes}, + Year = {2012}} + +@article{Sha13b, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Zatsikha, Y. V. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:04:01 +0000}, + Date-Modified = {2014-05-28 18:04:57 +0000}, + Journal = {Dyes Pigm.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {113-118}, + Title = {Anionic, cationic and merocyanine polymethine dyes based on dipyrromethene core}, + Volume = {98}, + Year = {2013}} + +@article{Zat13a, + Abstract = {A number of polymethine dyes based on a BODIPY nucleus annelated with a pyridone ring have been synthesized. The merocyanines of this series are long-wavelength and intensive dyes. Obtained for the first time{,} asymmetrical anionic boradipyrromethenecyanines are also interesting from another viewpoint. These compounds are able to exist in several equilibrium forms which belong to polymethine or boradipyrromethene chromophoric systems. This results in the appearance of multicomponent bands in absorption and fluorescence spectra that may be used in the design of dual fluorescent probes.}, + Author = {Zatsikha, Yuriy V. and Yakubovskyi, Viktor P. and Shandura, Mykola P. and Kovtun, Yuriy P.}, + Date-Added = {2014-05-26 09:46:20 +0000}, + Date-Modified = {2014-05-26 09:46:32 +0000}, + Doi = {10.1039/C3RA42633E}, + Issue = {46}, + Journal = {RSC Adv.}, + Pages = {24193-24201}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boradipyrromethenecyanines on the base of a BODIPY nucleus annelated with a pyridone ring: a new approach to long-wavelength dual fluorescent probe design}, + Url = {http://dx.doi.org/10.1039/C3RA42633E}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42633E}} + +@article{Zat13b, + Author = {Yuriy V. Zatsikha and Viktor P. Yakubovskyi and Mykola P. Shandura and Igor Ya Dubey and Yuriy P. Kovtun}, + Date-Added = {2014-05-26 09:45:25 +0000}, + Date-Modified = {2014-05-26 09:45:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2013.01.050}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Fluorophores}, + Number = {10}, + Pages = {2233 - 2238}, + Title = {An efficient method of chemical modification of \{BODIPY\} core}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2013.01.050}} + +@article{Fan14b, + Author = {Fang, Changfeng and Oruganti, Baswanth and Durbeej, Bo}, + Date-Added = {2014-05-26 09:42:10 +0000}, + Date-Modified = {2014-06-17 14:36:30 +0000}, + Doi = {10.1021/jp501974p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501974p}, + Journal = {J. Phys. Chem. A}, + Pages = {4157--4171}, + Title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501974p}} + +@article{Cam03, + Author = {Cammi, R. and Frediani, L. and Mennucci, B and Ruud, K.}, + Date-Added = {2014-05-20 19:16:03 +0000}, + Date-Modified = {2014-05-20 19:19:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {5818--5827}, + Title = {MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited state polarizabilities of para-nitroaniline in solution}, + Volume = {119}, + Year = {2003}} + +@article{Sav13, + Author = {Savarese, Marika and Netti, Paolo A. and Adamo, Carlo and Rega, Nadia and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:52 +0000}, + Date-Modified = {2014-05-20 11:50:06 +0000}, + Doi = {10.1021/jp406301p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp406301p}, + Journal = {J. Phys. Chem. B}, + Number = {50}, + Pages = {16165-16173}, + Title = {Exploring the Metric of Excited State Proton Transfer Reactions}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp406301p}} + +@article{Sav14, + Abstract = {The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to characterize both the ground and excited state potential energy surfaces along the proton shuttling coordinate{,} and to assess the nature of the emitting species in the presence of an excess of 1-MeId. As a result{,} the tautomerism of CouOH is found to be photo-activated and{,} from a mechanistic point of view{,} the calculations clearly show that the overall driving force of the entire shuttling is the coumarin photoacidity{,} which is responsible for both the first proton transfer event and the strengthening of the following chain mechanism of base to base proton hopping.}, + Author = {Savarese, Marika and Netti, Paolo A. and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:01 +0000}, + Date-Modified = {2014-05-20 11:49:04 +0000}, + Doi = {10.1039/C4CP00068D}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8661-8666}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory}, + Url = {http://dx.doi.org/10.1039/C4CP00068D}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP00068D}} + +@article{Che14b, + Abstract = {The sensing mechanism of the aqueous fluoride chemosensor N-(3-(benzo[d]thiazol-2-yl)-4-(tert-butyldiphenyl + silyloxy)phenyl)-benzamide (BTTPB) has been studied in detail by + DFT/TDDFT methods. The desilylation reaction which has a moderate + transition barrier of 17.6 kcal mol-1 and the excited state intramolecular + proton transfer (ESIPT) of the desilylation reaction product (3-BTHPB) + work together for the fluorescent sensing mechanism. The constructed + potential energy curves among the optimized 3-BTHPB (enol form) and + 3-BTHPB-e (keto form) geometries on the S0 and S1 states{,} indicated + that the ESIPT is a low barrier process (0.1 kcal mol-1){,} and the + energies of the optimized geometries showed that the ESIPT process + is exothermic. The calculated vertical excitation energies in the + ground state and the first singlet excited state reproduced the experimental + UV-Vis absorbance and fluorescence emission spectra well.}, + Author = {Chen, Jun-Sheng and Zhou, Pan-Wang and Zhao, Li and Chu, Tian-Shu}, + Date-Added = {2014-05-20 11:05:40 +0000}, + Date-Modified = {2014-05-20 11:05:49 +0000}, + Doi = {10.1039/C3RA44900A}, + Issue = {1}, + Journal = {RSC Adv.}, + Pages = {254-259}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT/TDDFT Study of the Excited State Intramolecular Proton Transfer based Sensing Mechanism for the Aqueous Fluoride Chemosensor BTTPB}, + Url = {http://dx.doi.org/10.1039/C3RA44900A}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA44900A}} + +@article{Vek12, + Abstract = {Studies of 2-(1H-pyrazol-5-yl)pyridine (PPP) and its derivatives 2-(4-methyl-1H-pyrazol-5-yl)pyridine + (MPP) and 2-(3-bromo-1H-pyrazol-5-yl)pyridine (BPP) by stationary + and time-resolved UV/Vis spectroscopic methods, and quantum chemical + computations show that this class of compounds provides a rare example + of molecules that exhibit three types of photoreactions: 1) excited-state + intramolecular proton transfer (ESIPT) in the syn form of MPP, 2) + excited-state intermolecular double-proton transfer (ESDPT) in the + dimers of PPP in nonpolar media, as well as 3) solvent-assisted double-proton + transfer in hydrogen-bonded 1:1 complexes of PPP and MPP with alcoholic + partners. The excited-state processes are manifested by the appearance + of a dual luminescence and a bimodal irreversible kinetic coupling + of the two fluorescence bands. Ground-state syn--anti equilibria + are detected and discussed. The fraction of the higher-energy anti + form varies for different derivatives and is strongly dependent on + the solvent polarity and hydrogen-bond donor or acceptor abilities.}, + Author = {Vetokhina, V. and Dobek, K. and Kijak, M. and Kaminska, I. I. and Muller, K. and Thiel, W. R. and Waluk, J. and Herbich, J.}, + Date-Added = {2014-05-20 11:02:08 +0000}, + Date-Modified = {2014-05-20 11:02:14 +0000}, + Doi = {10.1002/cphc.201200602}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, hydrogen bonds, kinetics, photochemistry, proton transfer}, + Number = {16}, + Pages = {3661--3671}, + Publisher = {WILEY-VCH Verlag}, + Title = {Three Modes of Proton Transfer in One Chromophore: Photoinduced Tautomerization in 2-(1H-Pyrazol-5-yl)Pyridines, Their Dimers and Alcohol Complexes}, + Url = {http://dx.doi.org/10.1002/cphc.201200602}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201200602}} + +@article{Ciu13, + Abstract = {Six imidazole derivatives characterized by the presence in their molecules of a sulphonamido group and able to display excited state intramolecular proton transfer (ESIPT) have been synthesized in a straightforward manner and the dynamics of their excited states investigated in detail in solvents of different polarity and proticity: toluene (TOL){,} dichloromethane (DCM) and methanol (MeOH). With the exception of one compound{,} these ESIPT-capable molecules are highly luminescent. The major emitting species at room temperature is the ketimine (K) tautomer but the weak emission from the enamide (E) form was detected in several cases. In general{,} the luminescence quantum yields ([curly or open phi]fl) of the K form range between 0.4 and 0.6 with lifetimes of several nanoseconds{,} with radiative rate constants kr of the order of 108 s-1. The lifetime of the E form{,} and hence of the ESIPT process{,} range between [small tau] <10 ps up to 190 ps. At 77 K{,} in addition to hypsochromically shifted fluorescence bands from the E and/or K tautomers{,} E phosphorescence emissions with lifetimes in the range of seconds (0.4-2.5 s) are also detected. The triplet excited state absorbance of these molecules was probed in DCM and MeOH and both E (between 450-520 nm) and K (at about 420 nm) forms were identified. The triplet lifetimes at room temperature in air-free solutions are in the microsecond range{,} whereas the reaction rates with oxygen are of the order of 109 M-1 s-1.}, + Author = {Ciuciu, Adina I. and Flamigni, Lucia and Skonieczny, Kamil and Gryko, Daniel T.}, + Date-Added = {2014-05-20 09:26:16 +0000}, + Date-Modified = {2014-05-20 09:26:20 +0000}, + Doi = {10.1039/C3CP52291A}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16907-16916}, + Publisher = {The Royal Society of Chemistry}, + Title = {Blue-green emitting sulphonamido-imidazole derivatives: ESIPT based excited state dynamics}, + Url = {http://dx.doi.org/10.1039/C3CP52291A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52291A}} + +@article{Spo14, + Author = {Sp{\"o}rkel, Lasse and Cui, Ganglong and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2014-05-20 09:18:32 +0000}, + Date-Modified = {2014-05-20 09:18:40 +0000}, + Doi = {10.1021/jp4120749}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4120749}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {152-157}, + Title = {Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4120749}} + +@article{Wal03, + Author = {Waluk, Jacek}, + Date-Added = {2014-05-20 09:18:19 +0000}, + Date-Modified = {2014-05-20 09:18:27 +0000}, + Doi = {10.1021/ar0200549}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar0200549}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {832-838}, + Title = {Hydrogen-Bonding-Induced Phenomena in Bifunctional Heteroazaaromatics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Volume = {36}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar0200549}} + +@article{Mor11b, + Author = {Morgan, Philip J. and Fleisher, Adam J. and Vaquero-Vara, Vanesa and Pratt, David W. and Thummel, Randolph P. and Kijak, Micha{\l} and Waluk, Jacek}, + Date-Added = {2014-05-20 09:17:37 +0000}, + Date-Modified = {2014-05-20 09:18:01 +0000}, + Doi = {10.1021/jz2008787}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz2008787}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2114-2117}, + Title = {Excited-State Proton Transfer in syn-2-(2′-Pyridyl)pyrrole Occurs on the Nanosecond Time Scale in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz2008787}} + +@article{Yu03, + Author = {Yu, Wei-Shan and Cheng, Chung-Chih and Cheng, Yi-Ming and Wu, Pei-Chi and Song, Yi-Hwa and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:17:19 +0000}, + Date-Modified = {2014-05-20 09:17:26 +0000}, + Doi = {10.1021/ja035382y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja035382y}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 12952455}, + Number = {36}, + Pages = {10800-10801}, + Title = {Excited-State Intramolecular Proton Transfer in Five-Membered Hydrogen-Bonding Systems:  2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Volume = {125}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja035382y}} + +@article{Lin12, + Author = {Lin, Tsung-Yi and Tang, Kuo-Chun and Yang, Shen-Han and Shen, Jiun-Yi and Cheng, Yi-Ming and Pan, Hsiao-An and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:16:52 +0000}, + Date-Modified = {2014-05-20 09:17:00 +0000}, + Doi = {10.1021/jp300340t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp300340t}, + Journal = {J. Phys. Chem. A}, + Number = {18}, + Pages = {4438-4444}, + Title = {The Empirical Correlation between Hydrogen Bonding Strength and Excited-State Intramolecular Proton Transfer in 2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp300340t}} + +@article{Nos08, + Author = {Nosenko, Y. and Wiosna-Sa{\l}yga, G. and Kunitski, M. and Petkova, I. and Singh, A. and Buma, W. J. and Thummel, R. P. and Brutschy, B. and Waluk, J.}, + Date-Added = {2014-05-20 09:16:35 +0000}, + Date-Modified = {2014-05-20 11:50:28 +0000}, + Doi = {10.1002/anie.200801350}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {conical intersection, excited state proton transfer, femtochemistry, photochemistry, tautomerism}, + Number = {32}, + Pages = {6037--6040}, + Publisher = {WILEY-VCH Verlag}, + Title = {Proton transfer with a twist? Femtosecond Dynamics of 7-(2-pyridyl)indole in Condensed Phase and in Supersonic Jets}, + Url = {http://dx.doi.org/10.1002/anie.200801350}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200801350}} + +@article{Fan14, + Author = {Fang, Xinxiu and Wang, Yan and Wang, Dan and Zhao, Guiyan and Zhang, Wenwen and Ren, Aimin and Wang, Haiyu and Xu, Jingwei and Gao, Bing-Rong and Yang, Wei}, + Date-Added = {2014-05-20 09:15:59 +0000}, + Date-Modified = {2014-05-20 11:53:13 +0000}, + Doi = {10.1021/jz402280w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz402280w}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {92-98}, + Title = {Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N--H···N Hydrogen Bond}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz402280w}} + +@article{Kij07, + Abstract = { Excitation of 2-(2`-pyridyl)pyrrole, a molecule with a weak intramolecular + hydrogen bond, leads to proton transfer from the pyrrole to the pyridine + nitrogen atom. The reaction occurs even for a cold molecule isolated + in a molecular beam. The process is highly vibrational-mode-selective. + Only those vibrations that strengthen the hydrogen bond are observed + in the excitation spectrum of the tautomeric emission. On the contrary, + excitation of out-of-plane modes hinders the reaction. Excited-state + intramolecular proton transfer (ESIPT) in the jet occurs via tunneling. + H/D isotope effects of 30−60 or higher are observed, with the values + crucially dependent on the mode of vibrational excitation. }, + Author = {Kijak, M. and Nosenko, Y. and Singh, A. and Thummel, R. P. and Waluk, J.}, + Date-Added = {2014-05-20 09:13:41 +0000}, + Date-Modified = {2014-05-20 09:13:46 +0000}, + Doi = {10.1021/ja068109f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja068109f}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {2738-2739}, + Title = {Mode-Selective Excited-State Proton Transfer in 2-(2'-Pyridyl)pyrrole Isolated in a Supersonic Jet}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja068109f}} + +@article{Che07d, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:12:49 +0000}, + Date-Modified = {2014-05-20 09:12:58 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4534-4535}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@article{Lae88, + Abstract = {The femtosecond kinetics associated with intramolecular proton transfer + in the electronically excited state of aromatic molecules is investigated. + The initial enol structure of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is excited by a femtosecond \{UV\} pulse at 315 nm and the + risetime of the emission of the \{HBT\} keto tautomer is studied + by a probe pulse at 630 nm. The observed time constant of 170 $\pm$ + 20 fs is related to the formation of the keto tautomer in non-polar + solvents.}, + Author = {F. Laermer and T. Elsaesser and W. Kaiser}, + Date-Added = {2014-05-20 09:12:37 +0000}, + Date-Modified = {2015-12-04 13:29:57 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {119--124}, + Title = {Femtosecond Spectroscopy of Excited-State Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Volume = {148}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}} + +@article{Coh67, + Abstract = {The -salicylideneanilines studied all luminesce in solution on irradiation + with near-ultraviolet light. The intensity of the emission is very + low at room temperature in most cses{,} but becomes appreciable at + low temperatures ({,} below -100[degree]) even when the solvent is + still fluid. The intensity is greater in polar than in non-polar + solvents. The anils exist in solution in two interconvertible forms; + this is indicated by the presence in the absorption spectrum of two + bands{,} lying in the ultraviolet and visible{,} respectively{,} + the relative intensities of which vary with the experimental conditions. + The emission is the {"}mirror{"} of the long-wavelength absorption + band{,} irrespective of the wavelength of the exciting light. When + the long-wavelength absorption is vanishingly small the result is + an apparently anomalously large Stokes shift. An attempt to find + a long-lived component in the total luminescence was unsuccessful.}, + Author = {Cohen, M. D. and Flavian, S.}, + Date-Added = {2014-05-20 09:12:23 +0000}, + Date-Modified = {2014-05-20 09:12:29 +0000}, + Doi = {10.1039/J29670000317}, + Issue = {0}, + Journal = {J. Chem. Soc. B}, + Pages = {317-321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Topochemistry. Part XXIV. The Luminescence Properties of N-Salicylideneaniline and Related Anils in Solution}, + Url = {http://dx.doi.org/10.1039/J29670000317}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J29670000317}} + +@article{Als90, + Abstract = {Flash-excitation of degassed solutions of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) in an inert solvent leads to the metastable triplet state of + \{HBT\} and to a cis → trans isomerization of the \{HBT\} keto + tautomer. Both processes proceed from the first excited singlet state + of the \{HBT\} keto tautomer, 1K*. The trans-keto tautomer is not + formed below 150 K, whereas the triplet yield increases at lower + temperatures, like the fluorescence yield. Besides fluorescence, + intersystem crossing and cis → trans isomerization, an additional + deactivation channel of 1K* is proposed in order to explain the different + temperature dependencies of the quantum yields of fluorescence and + cis → trans isomerization. It is suggested that in the singlet + ground state the keto-trans isomer decays by a second-order reaction + to the enol form, 1E, by mutual hydrogen exchange: 2 1Ktr → 2 1Etr + → 2 1Ecis. }, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2014-05-20 09:12:00 +0000}, + Date-Modified = {2015-12-04 13:30:07 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {609--616}, + Title = {Triplet State Formation and Cis Trans Isomerization in the Excited Singlet State of the Keto Tautomer of 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Volume = {174}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}} + +@article{Loc11, + Author = {S. Lochbrunner and T. Schultz and M. Schmitt and J. P. Shaffer and M. Z. Zgierski and Albert Stolow}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:52 +0000}, + Doi = {10.1063/1.1345876}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; photoelectron spectra; time resolved spectra; excited states; isomerisation; chemical exchanges; nonradiative transitions; ab initio calculations}, + Number = {6}, + Pages = {2519-2522}, + Publisher = {AIP}, + Title = {Dynamics of Excited-State Proton Transfer Systems via Time-Resolved Photoelectron Spectroscopy}, + Url = {http://link.aip.org/link/?JCP/114/2519/1}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/2519/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1345876}} + +@article{Loc03, + Abstract = { A detailed analysis of the excited-state intramolecular proton transfer + (ESIPT) of 2-(2`-hydroxyphenyl)benzothiazole and the associated + wave packet motion is presented. It is based on the evolution of + the emission spectrum observed by UV−vis pump−probe absorption + measurements with a cross correlation of 35 fs. The rise of the emission + is delayed by 33 fs and reveals the time the wave packet needs to + evolve along the reaction coordinate. Four decisive molecular motions + and their role during the process are identified by the frequencies + and phases extracted from the oscillatory signal contributions. A + novel model is developed that describes the ESIPT as a ballistic + wave packet motion consisting of three major components:  First, + the H-chelate ring contracts by in-plane bending of the whole molecule, + resulting in an acceleration along the corresponding normal mode. + The time scale of the motion is given by the inertia of the participating + atoms. When the ON distance is sufficiently shortened, the electronic + configuration changes, new bonds are formed, and a new equilibrium + geometry results. The molecule is now displaced with respect to this + geometry and begins to oscillate in those modes that have large projections + on the displacement. The proton is shifted passively toward the nitrogen + by the initial contraction of the ring and stays there because of + the electronic configuration change. }, + Author = {Lochbrunner, Stefan and Wurzer, Alexander J. and Riedle, Eberhard}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:46 +0000}, + Doi = {10.1021/jp035203z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035203z}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10580-10590}, + Title = {Microscopic Mechanism of Ultrafast Excited-State Intramolecular Proton Transfer:  A 30-fs Study of 2-(2`-Hydroxyphenyl)benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035203z}} + +@article{Lub13, + Author = {Luber, Sandra and Adamczyk, Katrin and Nibbering, Erik T. J. and Batista, Victor S.}, + Date-Added = {2014-05-20 09:10:55 +0000}, + Date-Modified = {2015-12-03 13:49:19 +0000}, + Doi = {10.1021/jp403342w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403342w}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {5269-5279}, + Title = {Photoinduced Proton Coupled Electron Transfer in 2-(2′-Hydroxyphenyl)-Benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403342w}} + +@article{Ben13, + Abstract = { The synthesis, structural, and optical properties of a series of + luminescent N-alkylated 2-(2′-hydroxyphenyl)benzimidazole (HBI) + or N-arylated 9,10-phenanthroimidazole (HPI) borate complexes are + described. The optical properties of these complexes as well as their + corresponding ligands were evaluated in solution and the solid state. + Efficient emission in the blue-green region was obtained with quantum + yields up to 91% in CH2Cl2 and 27% in the solid state. These emissions + originate from excited state intramolecular proton transfer (ESIPT) + for the ligands and from a singlet excited state for the borate complexes. + }, + Author = {Benelhadj, Karima and Massue, Julien and Retailleau, Pascal and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-05-20 09:10:04 +0000}, + Date-Modified = {2014-05-20 09:10:10 +0000}, + Doi = {10.1021/ol400849a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol400849a}, + Journal = {Org. Lett.}, + Note = {Errata: ibidem, {\bfseries 2014}, \emph{16}, 2298--2298.}, + Number = {12}, + Pages = {2918-2921}, + Title = {2-(2'-Hydroxyphenyl)benzimidazole and 9,10-Phenanthroimidazole Chelates and Borate Complexes: Solution- and Solid-State Emitters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol400849a}} + +@article{Su02, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) reaction dynamics + in o-hydroxyacetophenone (OHAP) has been investigated in a supersonic + molecular beam using femtosecond time-resolved multiphoton ionization + mass spectrometry. The observed transients exhibit a biexponential + decay and a rapidly damped oscillation with a period of ∼600 fs. + The combinations of experimental and theoretical results suggested + that the oscillation is due to a coherent vibrational motion that + follows the molecular transformation from the initial enol configuration + to the final keto form during the ESIPT reaction. }, + Author = {Su, Charlene and Lin, Jui-Ying and Hsieh, Re-Ming R. and Cheng, Po-Yuan}, + Date-Added = {2014-05-20 09:09:14 +0000}, + Date-Modified = {2014-05-20 09:09:19 +0000}, + Doi = {10.1021/jp026944n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp026944n}, + Journal = {J. Phys. Chem. A}, + Number = {50}, + Pages = {11997-12001}, + Title = {Coherent Vibrational Motion during the Excited-State Intramolecular Proton Transfer Reaction in o-Hydroxyacetophenone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp026944n}} + +@article{Dou96, + Abstract = {In this article we discuss the progress made in understanding intermolecular + and intermolecular reactions of proton (or hydrogen-atom) transfer. + Femtosecond real-time probing, together with spectroscopic studies, + in molecular beams are presented with selected examples of reactions. + Reaction rates, tunneling dynamics and the nature of the reaction + coordinate are examined and related to two-state multidimensional + potential energy surfaces.}, + Author = {Abderrazzak Douhal and Francoise Lahmani and Ahmed H. Zewail}, + Date-Added = {2014-05-20 09:09:05 +0000}, + Date-Modified = {2015-12-04 13:30:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {477--498}, + Title = {Proton-Transfer Reaction Dynamics}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Volume = {207}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}} + +@article{Her92, + Author = {Herek, J. L. and Pedersen, S. and Banares, L. and Zewail, A. H.}, + Date-Added = {2014-05-20 09:08:55 +0000}, + Date-Modified = {2014-05-20 09:09:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.463331}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {9046-9061}, + Title = {Femtosecond Real Time Probing of Reactions. IX. Hydrogen Atom Transfer}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.463331}} + +@article{Nsi86, + Author = {Nishiya, Teruhiko and Yamauchi, Seigo and Hirota, Noboru and Baba, Masaaki and Hanazaki, Ichiro}, + Date-Added = {2014-05-20 09:08:33 +0000}, + Date-Modified = {2014-05-20 09:08:38 +0000}, + Doi = {10.1021/j100280a053}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100280a053}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5730-5735}, + Title = {Fluorescence Studies of Intramolecularly Hydrogen-Bonded o-Hydroxyacetophenone, Salicylamide, and Related Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Volume = {90}, + Year = {1986}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100280a053}} + +@article{Hei81, + Author = {Heimbrook, Lou Ann and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.441873}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5201-5203}, + Title = {Dual fluorescence excitation spectra of methyl salicylate in a free jet}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Volume = {75}, + Year = {1981}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.441873}} + +@article{Hei83, + Author = {Heimbrook, LouAnn and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:10 +0000}, + Doi = {10.1021/j100225a022}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100225a022}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {280-289}, + Title = {Lowest Excited Singlet State of Hydrogen-Bonded Methyl Salicylate}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100225a022}} + +@article{Shy03, + Abstract = {Picosecond time-resolved fluorescence spectroscopy has been applied + to the studies of excited-state intramolecular proton transfer (ESIPT) + dynamics in two 4`-(dialkylamino)-3-hydroxyflavone derivatives + (unsubstituted and substituted at the 6-position) in ethyl acetate + and dichloromethane. In all the studied cases, the fluorescence decay + kinetics of both short-wavelength normal (N*) and long-wavelength + tautomer (T*) bands can be characterized by the same two lifetime + components, which are constant over the all wavelength range of the + emission. In the meantime, the preexponential factor of the short-lifetime + component changes its sign, being positive for the N* and negative + for the T* emission band. Moreover, the two preexponential factors + of the T* emission decay are the same in magnitude but opposite in + sign. These features are characteristic of a fast reversible two-state + ESIPT reaction. Reconstruction of time-resolved spectra allows observing + the evolution of these spectra with the appearance, rapid growth, + and stabilization (in less than 200 ps) of the relative intensities + of the two emission bands. A detailed kinetic model was applied for + the analysis of these data, which involved the determination of radiative + and nonradiative decay rate constants of both N* and T* forms and + of forward and reverse rate constants for transitions between them. + We show that ESIPT reaction in the studied conditions occurs on the + scale of tens of picoseconds and thus is uncoupled with dielectric + relaxations in the solvent occurring at subpicosecond times. Moreover, + the radiative and nonradiative deactivation processes were found + to be much slower than the ESIPT reaction, suggesting that the relative + intensities of the two emission bands are mainly governed by the + ESIPT equilibrium. Therefore, both electrochromic and solvatochromic + effects on the relative intensities of the two emission bands in + 4`-(dialkylamino)-3-hydroxyflavones result from the shifts in the + ESIPT equilibrium.}, + Author = {Shynkar, Vasyl V. and Mely, Yves and Duportail, Guy and Piemont, Etienne and Klymchenko, Andrey S. and Demchenko, Alexander P.}, + Date-Added = {2014-05-20 06:43:27 +0000}, + Date-Modified = {2014-05-20 06:43:31 +0000}, + Doi = {10.1021/jp035855n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035855n}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {9522-9529}, + Title = {Picosecond Time-Resolved Fluorescence Studies Are Consistent with Reversible Excited-State Intramolecular Proton Transfer in 4-(Dialkylamino)-3-hydroxyflavones}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035855n}} + +@article{Bad04b, + Abstract = {We studied the mechanisms of excited-state intramolecular proton transfer + (ESIPT) and ground-state back proton transfer (BPT) in 3-hydroxyflavone + (3HF) at cryogenic temperatures. The focus was on substituents that + change the distribution of electronic density on the chromophore + and their influence on these reaction rates. Shpol'skii spectroscopy + was applied for comparative studies of three compounds:  3HF, 3-hydroxy-4`-methoxyflavone + (3HF-4`OMe), and 2-furyl-3-hydroxychromone (3HC−F). By comparing + the spectral bandwidths with those of deuterated analogues, we could + distinguish the lifetime broadening components in the high-resolution + excitation and emission spectra, from which the time constants of + the ESIPT and BPT reactions were calculated. The time constants for + the ESIPT reaction were 0.093 ps for 3HF, 0.21 ps for 3HF-4`OMe, + and slower than 0.6 ps for 3HC−F. For the same compounds, the BPT + rates were 0.21, 0.47, and >2 ps, respectively. No change in bandwidth + was observed over the temperature range 4−20 K, in agreement with + a tunneling mechanism. Estimates for the barrier heights and proton-transfer + distances are given. In addition, a systematic change in O−H bond + strengths between ground and excited states was calculated from the + isotope effect, observed as the shifts of the 0−0 bands in the + excitation and emission spectra upon deuteration. The substantial + effect of electron donating substituents on the rates of ESIPT and + BPT reactions is in agreement with these changes.}, + Author = {Bader, Arjen N. and Pivovarenko, Vasyl G. and Demchenko, Alexander P. and Ariese, Freek and Gooijer, Cees}, + Date-Added = {2014-05-20 06:43:00 +0000}, + Date-Modified = {2014-05-20 06:43:09 +0000}, + Doi = {10.1021/jp048925e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048925e}, + Journal = {J. Phys. Chem. B}, + Number = {29}, + Pages = {10589-10595}, + Title = {Excited State and Ground State Proton Transfer Rates of 3-Hydroxyflavone and Its Derivatives Studied by Shpol'skii Spectroscopy: The Influence of Redistribution of Electron Density}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048925e}} + +@article{Ash10, + Author = {Ash, Sankarlal and De, SankarPrasad and Pyne, Santanu and Misra, Ajay}, + Date-Added = {2014-05-20 06:42:38 +0000}, + Date-Modified = {2014-05-20 06:42:48 +0000}, + Doi = {10.1007/s00894-009-0578-y}, + Issn = {1610-2940}, + Journal = {J. Mol. Mod.}, + Keywords = {B3LYP; DFT; Excited state intramolecular proton transfer; 3-hydroxy-flavone; Potential energy}, + Language = {English}, + Number = {5}, + Pages = {831-839}, + Publisher = {Springer-Verlag}, + Title = {Excited State Intramolecular Proton Transfer in 3-Hydroxy Flavone and 5-Hydroxy Flavone: A DFT Based Comparative Study}, + Url = {http://dx.doi.org/10.1007/s00894-009-0578-y}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-009-0578-y}} + +@article{Pot04, + Abstract = {The absorption and fluorescence properties of three monoaza crown + ether (either 15-crown-5 or 18-crown-6 substituted at the 4′-position) + 3-hydroxy- and 3-methoxy-flavone compounds in the presence of protons, + alkali metal and alkaline earth cations are reported. The corresponding + 4′-dimethylamino-flavones were also studied for comparison. All + the compounds protonate in moderate acid (tens of mM H+) with significant + changes in emission only being observed for the 3-methoxy derivatives. + The crown ether compounds bind the alkaline earths with binding constants + of the order of 104 dm3 mol−1 and with two moles of metal + ion being bound at high concentrations.}, + Author = {Xavier Poteau and Ginagunta Saroja and Cathrin Spies and Robert G Brown}, + Date-Added = {2014-05-20 06:42:24 +0000}, + Date-Modified = {2015-12-03 13:49:49 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {431-439}, + Title = {The Photophysics of Some 3-Hydroxyflavone Derivatives in the Presence of Protons, Alkali Metal and Alkaline Earth Cations}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Volume = {162}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}} + +@article{Ito82, + Author = {Itoh, Michiya and Tokumura, Kunihiro and Tanimoto, Yoshifumi and Okada, Yoko and Takeuchi, Hiroshi and Obi, Kinichi and Tanaka, Ikuzo}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:57 +0000}, + Doi = {10.1021/ja00379a017}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00379a017}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4146-4150}, + Title = {Time-Resolved and Steady-State Fluorescence Studies of the Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Volume = {104}, + Year = {1982}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00379a017}} + +@article{Ito83, + Author = {Itoh, Michiya and Fujiwara, Yoshihisa}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:59 +0000}, + Doi = {10.1021/j100246a002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100246a002}, + Journal = {J. Phys. Chem.}, + Number = {23}, + Pages = {4558-4560}, + Title = {Two-Step Laser Excitation Fluorescence Study of the Ground- and Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100246a002}} + +@article{Cho93, + Author = {Chou, Pi Tai and Martinez, Marty L. and Clements, John H.}, + Date-Added = {2014-05-20 06:41:05 +0000}, + Date-Modified = {2014-05-20 06:41:13 +0000}, + Doi = {10.1021/j100113a024}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100113a024}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2618-2622}, + Title = {Reversal of Excitation Behavior of Proton-Transfer vs. Charge-Transfer by Dielectric Perturbation of Electronic Manifolds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100113a024}} + +@article{Mcm84, + Abstract = {The isolated-site low-temperature crystal matrix (dilute solutions + in heptane and in octane) ( Shpol ' skii matrix) is shown to be operative + for the spectroscopic study of 3- hydroxyflavone luminescence. The + observed luminescence is demonstrated to be unique proton-transfer + fluorescence from the excited tautomer. A separate study at higher + concentrations of aggregated molecule luminescence and excitation + spectra distinguishes these for 3- hydroxyflavone from isolated-molecule + spectra. The application of the Shpol ' skii matrix low-temperature + spectroscopy technique is suggested for other large heteroaromatic + molecules, such as biomolecules containing polar groups that impart + low solubility in nonaqueous solvents.}, + Author = {McMorrow, D and Kasha, M}, + Date-Added = {2014-05-20 06:40:40 +0000}, + Date-Modified = {2014-05-20 06:40:47 +0000}, + Eprint = {http://www.pnas.org/content/81/11/3375.full.pdf+html}, + Journal = {Proc. Natl. Acad. Sci. USA}, + Number = {11}, + Pages = {3375-3378}, + Title = {Proton-Transfer Spectroscopy of 3-Hydroxyflavone in an Isolated-Site Crystal Matrix}, + Url = {http://www.pnas.org/content/81/11/3375.abstract}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://www.pnas.org/content/81/11/3375.abstract}} + +@article{Fel82, + Author = {Felker, P. M. and Lambert, Wm. R. and Zewail, A. H.}, + Date-Added = {2014-05-20 06:39:12 +0000}, + Date-Modified = {2014-05-20 06:39:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.443943}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1603-1605}, + Title = {Picosecond Excitation of Jet Cooled Hydrogen Bonded Systems: Dispersed Fluorescence and Time Resolved Studies of Methyl Salicylate}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.443943}} + +@article{Sen79, + Abstract = {The yellow-green luminescence of 3-hydroxyflavone and quercetin at + room temperature in solution arises from a tautomer of the molecules + produced by excited state proton-transfer across a barrier in the + double-minimum hydrogen-bonding potential. At 77 K in 2-methylbutane + rigid matrix, a normal UV-violet fluorescence is observed in correspondence + with the \{UV\} absorption. Excitation spectra and deuteration effects + confirm the mechanism.}, + Author = {Pradeep K. Sengupta and Michael Kasha}, + Date-Added = {2014-05-20 06:38:57 +0000}, + Date-Modified = {2014-05-20 06:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {382-385}, + Title = {Excited State Proton-Transfer Spectroscopy of 3-Hydroxyflavone and Quercetin}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Volume = {68}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}} + +@article{Lah97, + Abstract = { The influence of methyl and methoxy substitution in the para position + of the phenolic OH functional group on the intramolecular proton-transfer + properties of electronically excited salicylic acid (ESIPT) has been + investigated both in solution and in the isolated gas-phase conditions + provided by supersonic cooling. The dual fluorescence observed for + 5-methylsalicylic acid (5-MeSA) in alkane solutions has been attributed + for its blue part to the excited tautomer resulting from the intramolecular + proton-transfer process and for its UV component to the dimer. A + single fluorescence emission peaking at 400 nm is observed in alkane + solutions of 5-methoxysalicylic acid (5-MeOSA). In the presence of + proton acceptors such as diethyl ether, the 5-MeSA solution emits + only in the blue region while 5-MeOSA exhibits two fluorescence bands + at 400 and 475 nm. This behavior shows that the ESIPT process is + promoted by complexation with proton-accepting molecules. In the + supersonic expansion, the excitation and dispersed emission spectra + of 5-MeSA are very similar to those previously observed for unsubstituted + salicylic acid and show that the ESIPT mechanism takes place without + barrier, in agreement with the model of a distorted potential surface + in the excited state. In contrast, the 5-MeOSA excitation and dispersed + fluorescence spectra present a mirror-image relationship that indicates + that the molecule keeps a similar geometry in the ground and excited + state. In this case the ESIPT reaction is prevented. Complexation + with diethyl ether and acetone does not give rise to a dual fluorescence + as in solutions but results in a broad emission extending toward + the visible. This result may be explained by a modification of the + excited potential energy surface along the tautomerization coordinate + without introducing an energy barrier in the proton-transfer reaction. + }, + Author = {Lahmani, F. and Zehnacker-Rentien, A.}, + Date-Added = {2014-05-20 06:37:22 +0000}, + Date-Modified = {2014-05-20 06:37:27 +0000}, + Doi = {10.1021/jp9712516}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9712516}, + Journal = {J. Phys. Chem. A}, + Number = {35}, + Pages = {6141-6147}, + Title = {Effect of Substitution on the Photoinduced Intramolecular Proton Transfer in Salicylic Acid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Volume = {101}, + Year = {1997}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9712516}} + +@article{Bis95c, + Author = {Bisht, Prem B. and Petek, Hrvoje and Yoshihara, Keitaro and Nagashima, Umpei}, + Date-Added = {2014-05-20 06:37:00 +0000}, + Date-Modified = {2014-05-20 06:37:10 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470565}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5290-5307}, + Title = {Excited State Enol-Keto Tautomerization in Salicylic Acid: A Supersonic Free Jet Study}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470565}} + +@article{Muh96, + Abstract = {Resonant two-color photoionization spectroscopy has been used for + the first time to study a compound which exhibits an enol → keto + reaction after electronic excitation. Detecting only photoelectrons + with zero kinetic energy (ZEKE), we observe two energy thresholds + for ionization from selected vibronic levels of the jet-cooled molecule. + The thresholds are assigned to the excited enol and keto forms. The + implications for the ultrafast time-resolved spectroscopy of the + reaction are discussed.}, + Author = {A. Muhlpfordt and U. Even and N.P. Ernsting}, + Date-Added = {2014-05-20 06:31:50 +0000}, + Date-Modified = {2014-05-20 06:31:55 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {178-184}, + Title = {Zero-Kinetic-Energy Photoelectron Spectroscopy and Excited-State Intramolecular Proton Transfer in a Double Benzoxazole}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Volume = {263}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}} + +@article{Pad13c, + Author = {Patil, V. S. and Padalkar, V. S. and Tathe, A. B. and Gupta, V. D. and Sekar, N.}, + Date-Added = {2014-05-20 06:02:03 +0000}, + Date-Modified = {2014-05-20 06:02:08 +0000}, + Journal = {J. Fluoresc.}, + Pages = {1019-1029}, + Volume = {23}, + Year = {2013}} + +@article{Pad13b, + Author = {Padalkar, V. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:41 +0000}, + Date-Modified = {2014-05-20 06:01:51 +0000}, + Journal = {Proc. Comput. Sci.}, + Pages = {797-805}, + Volume = {18}, + Year = {2013}} + +@article{Wan09, + Author = {Wang, R. and Liu, D. and Xu, K. and Li, J.}, + Date-Added = {2014-05-20 06:01:23 +0000}, + Date-Modified = {2014-05-20 06:01:26 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {61-69}, + Volume = {205}, + Year = {2009}} + +@article{Pad14, + Author = {Padalkar, V. S. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:02 +0000}, + Date-Modified = {2014-05-20 06:01:08 +0000}, + Journal = {J. Luminesc.}, + Pages = {527-538}, + Volume = {146}, + Year = {2014}} + +@article{Rod05b, + Author = {Rodembusch, F. S. and Leusin, F. P. and da Costa Medina, L. F. and Brandelli, A. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:33 +0000}, + Date-Modified = {2014-05-20 06:00:44 +0000}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {254-259}, + Volume = {4}, + Year = {2005}} + +@article{Rod07b, + Author = {Rodembusch, F. S. and Leusin, F. P. and Campo, L. F. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:07 +0000}, + Date-Modified = {2014-05-20 06:00:16 +0000}, + Journal = {J. Luminesc.}, + Pages = {728-734}, + Volume = {126}, + Year = {2007}} + +@article{Rod05, + Author = {Rodembusch, F. S. and Leusin, F. P. and Bordignon, L. B. and Gallas, M. R. and Stefani, V.}, + Date-Added = {2014-05-20 05:59:45 +0000}, + Date-Modified = {2014-05-20 05:59:49 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {81-92}, + Volume = {173}, + Year = {2005}} + +@article{Seo05, + Author = {Seo, J. and Kim, S. and Park, S. and Park, S. Y.}, + Date-Added = {2014-05-20 05:59:07 +0000}, + Date-Modified = {2014-05-20 05:59:21 +0000}, + Journal = {Bull. Korean. Chem. Soc.}, + Pages = {1706-1710}, + Volume = {26}, + Year = {2005}} + +@article{Cat92, + Author = {Catalan, J. and Mena, E. and Meutermans, W. and Elguero, J.}, + Date-Added = {2014-05-16 10:22:45 +0000}, + Date-Modified = {2014-05-16 10:22:55 +0000}, + Doi = {10.1021/j100188a013}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100188a013}, + Journal = {J. Phys. Chem.}, + Number = {9}, + Pages = {3615-3621}, + Title = {Solvatochromism of a typical merocyanine: stilbazolium betaine and its 2,6-di-tert-butyl derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100188a013}} + +@article{Che14, + Author = {Chen, Kathy J. and Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2014-05-15 11:31:27 +0000}, + Date-Modified = {2014-05-15 11:31:37 +0000}, + Doi = {10.1021/jp412071e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp412071e}, + Journal = {J. Phys. Chem. C}, + Number = {8}, + Pages = {4334-4345}, + Title = {Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp412071e}} + +@article{Sak05b, + Author = {Sakai, Ken Ichi and Tsuzuki, Takeo and Itoh, Yoshihiro and Ichikawa, Musubu and Taniguchi, Yoshio}, + Date-Added = {2014-05-14 14:49:02 +0000}, + Date-Modified = {2015-12-04 11:44:03 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1868885}, + Eid = 081103, + Journal = {Appl. Phys. Lett.}, + Number = {8}, + Pages = {081103}, + Title = {Using proton-transfer laser dyes for organic laser diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Volume = {86}, + Year = {2005}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1868885}} + +@article{Par05, + Author = {Park, Sanghyuk and Kwon, Oh-Hoon and Kim, Sehoon and Park, Sangwoo and Choi, Moon-Gun and Cha, Myoungsik and Park, Soo Young and Jang, Du-Jeon}, + Date-Added = {2014-05-14 14:45:18 +0000}, + Date-Modified = {2014-05-14 14:45:31 +0000}, + Doi = {10.1021/ja0508727}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0508727}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16011371}, + Number = {28}, + Pages = {10070-10074}, + Title = {Imidazole-Based Excited-State Intramolecular Proton-Transfer Materials:  Synthesis and Amplified Spontaneous Emission from a Large Single Crystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0508727}} + +@article{Che12d, + Abstract = {By using the substituent effect to tune the palladium(ii)-involved reactivity{,} a new probe is found to respond quantitatively to Pd(ii). Unexpectedly{,} the probe gave an emission band in the desirable near-infrared (NIR) region (780 nm){,} thus providing the first NIR sensor for palladium detection.}, + Author = {Chen, Weihua and Wright, Brian D. and Pang, Yi}, + Date-Added = {2014-05-14 14:42:48 +0000}, + Date-Modified = {2014-05-14 14:43:03 +0000}, + Doi = {10.1039/C2CC30240C}, + Issue = {32}, + Journal = {Chem. Commun.}, + Pages = {3824-3826}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rational design of a NIR-emitting Pd(ii) sensor via oxidative cyclization to form a benzoxazole ring}, + Url = {http://dx.doi.org/10.1039/C2CC30240C}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC30240C}} + +@article{Pat13, + Author = {Vikas S. Patil and Vikas S. Padalkar and Abhinav B. Tathe and N. Sekar}, + Date-Added = {2014-05-14 14:40:20 +0000}, + Date-Modified = {2014-05-14 14:40:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT}, + Number = {3}, + Pages = {507 - 517}, + Title = {ESIPT-inspired benzothiazole fluorescein: Photophysics of microenvironment pH and viscosity}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}} + +@article{Ben14, + Author = {Benelhadj, K. and Muzuzu, W. and Massue, J. and Retailleau, P. and Charaf-Eddin, A. and Laurent, A. D. and Jacquemin, D. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2014-05-14 13:17:22 +0000}, + Date-Modified = {2015-01-20 12:36:47 +0000}, + Journal = {Chem. Eur. J.}, + Pages = {12843--12857}, + Title = {White Emitters by Tuning the Excited State Intramolecular Proton Transfer (ESIPT) Fluorescence Emission in 2-(2'-Hydroxybenzofuran)benzoxazole (HBBO) Dyes}, + Volume = {20}, + Year = {2014}} + +@misc{zzz-clr-3, + Date-Added = {2014-05-05 16:35:08 +0000}, + Date-Modified = {2014-05-05 16:35:08 +0000}, + Note = {These values are the cLR-LR fluorescence energy differences determined on optimal LR geometries.}} + +@misc{zzz-clr-2, + Date-Added = {2014-04-17 12:16:23 +0000}, + Date-Modified = {2014-04-17 12:16:23 +0000}, + Note = {Note that for butadiene, the first excited-state is not planar, but this contraint was applied to avoid problematic convergence of the calculations.}} + +@article{Cha14, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-04-15 06:58:51 +0000}, + Date-Modified = {2014-07-01 15:27:56 +0000}, + Doi = {10.1007/s00214-014-1456-y}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {BORICO; Dyes; Vibronic effects; Time-dependent density functional theory}, + Language = {English}, + Number = {3}, + Pages = {1456}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Optical Signatures of Borico Dyes: a TD-DFT Analysis}, + Url = {http://dx.doi.org/10.1007/s00214-014-1456-y}, + Volume = {133}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-014-1456-y}} + +@article{Jac11f, + Author = {Jacquemin, Denis}, + Date-Added = {2014-04-10 08:54:46 +0000}, + Date-Modified = {2014-04-10 08:54:55 +0000}, + Doi = {10.1021/jp200940x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp200940x}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2442-2445}, + Title = {New Cyanine Dyes or Not? Theoretical Insights for Model Chains}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp200940x}} + +@article{Bou14, + Author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-04-08 13:39:13 +0000}, + Date-Modified = {2014-04-08 13:39:25 +0000}, + Doi = {10.1021/ct401101u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct401101u}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1212-1218}, + Title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe--Salpeter Approach}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct401101u}} + +@article{Jor12, + Author = {Jorgensen, William L. and Schyman, Patric}, + Date-Added = {2014-03-28 07:47:08 +0000}, + Date-Modified = {2014-03-28 07:48:17 +0000}, + Doi = {10.1021/ct300180w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300180w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3895-3901}, + Title = {Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300180w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300180w}} + +@article{dalton, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:12:27 +0000}, + Date-Modified = {2017-04-26 13:20:07 +0000}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {269--284}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Jon96, + Author = {Jonsson, Dan and Norman, Patrick and Luo, Yi and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:11:49 +0000}, + Date-Modified = {2014-03-26 10:12:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.471911}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {581-587}, + Title = {Response theory for static and dynamic polarizabilities of excited states}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.471911}} + +@article{Dal13, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:10:41 +0000}, + Date-Modified = {2017-04-26 13:20:11 +0000}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {n/a--n/a}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Sad91, + Author = {Sadlej, AndrzejJ.}, + Date-Added = {2014-03-26 10:09:19 +0000}, + Date-Modified = {2014-03-26 10:09:27 +0000}, + Doi = {10.1007/BF01127101}, + Issn = {0040-5744}, + Journal = {Theor. Chim. Acta}, + Keywords = {Polarized basis sets; Molecular electric properties; Dipole moments and polarizabilities of the second-row hydrides; Basis set polarization approach}, + Language = {English}, + Number = {2}, + Pages = {123-140}, + Publisher = {Springer-Verlag}, + Title = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties}, + Url = {http://dx.doi.org/10.1007/BF01127101}, + Volume = {79}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01127101}} + +@article{Ruu04, + Author = {Ruud, Kenneth and Mennucci Benedetta and Cammi Roberto and Frediani Luca}, + Date-Added = {2014-03-26 10:06:29 +0000}, + Date-Modified = {2014-03-26 10:07:07 +0000}, + Issue = {3}, + Journal = {J. Comput. Methods Sc. Eng.}, + Pages = {381--397}, + Title = {The calculation of excited-state polarizabilities of solvated molecules}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {4}, + Year = {2004}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Fer10, + Author = {Ferrighi, Lara and Frediani, Luca and Ruud, Kenneth}, + Date-Added = {2014-03-26 10:05:12 +0000}, + Date-Modified = {2014-03-26 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3291026}, + Eid = {024107}, + Journal = {J. Chem. Phys.}, + Pages = {024107}, + Title = {Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3291026}} + +@article{Gup10, + Author = {Gupta, Kartick and Ghanty, Tapan K. and Ghosh, Swapan K.}, + Date-Added = {2014-03-26 10:04:11 +0000}, + Date-Modified = {2014-03-26 10:04:25 +0000}, + Doi = {10.1039/B916502A}, + Issue = {12}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2929--2934}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state polarizabilities of methanol clusters}, + Url = {http://dx.doi.org/10.1039/B916502A}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B916502A}} + +@article{Car13, + Author = {Caricato, Marco}, + Date-Added = {2014-03-26 10:01:59 +0000}, + Date-Modified = {2014-03-26 10:02:28 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4821087}, + Eid = 114103, + Journal = {J. Chem. Phys.}, + Pages = {114103}, + Title = {Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4821087}} + +@article{Fis12, + Author = {Fi{\v{s}}anov{\'a}, Jana and {\v C}ernu{\v s}{\'a}k, Ivan and Kell{\"o}, Vladim{\'\i}r}, + Date-Added = {2014-03-26 09:59:54 +0000}, + Date-Modified = {2014-03-26 10:00:07 +0000}, + Doi = {10.1007/s00894-012-1477-1}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {α,β-unsaturated carbonyl group; Biological activity; Dipole moments and polarizabilities; 2-cyclopenten-1-one; Electronic excited states; Model IR spectra; Vertical and adiabatic excitation energies}, + Language = {English}, + Number = {10}, + Pages = {4751--4759}, + Publisher = {Springer-Verlag}, + Title = {Ab initio calculations of molecular properties of low--lying electronic states of 2--cyclopenten--1--one -- link with biological activity}, + Url = {http://dx.doi.org/10.1007/s00894-012-1477-1}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-012-1477-1}} + +@article{Pas12, + Author = {Pa{\v s}teka, Luk{\'a}{\v s} F. and Melicher{\v c}{\'\i}k, Miroslav and Neogr{\'a}dy, Pavel and Urban, Miroslav}, + Date-Added = {2014-03-26 09:59:32 +0000}, + Date-Modified = {2014-03-26 09:59:44 +0000}, + Doi = {10.1080/00268976.2012.668970}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268976.2012.668970}, + Journal = {Mol. Phys.}, + Number = {18}, + Pages = {2219--2237}, + Title = {CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268976.2012.668970}} + +@article{Plu12, + Author = {Pluta, T. and Kolaski, M. and Medved', M. and Budz{\'a}k, {\v S}.}, + Date-Added = {2014-03-26 09:58:03 +0000}, + Date-Modified = {2014-03-26 09:58:45 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {24--29}, + Title = {Dipole moment and polarizability of the low-lying excited states of uracil}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Volume = {546}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}} + +@article{Pon83, + Author = {Ponder, M. and Mathies, R.}, + Date-Added = {2014-03-26 09:57:32 +0000}, + Date-Modified = {2014-03-26 09:58:58 +0000}, + Doi = {10.1021/j150643a010}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j150643a010}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {5090--5098}, + Title = {Excited-state polarizabilities and dipole moments of diphenylpolyenes and retinal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j150643a010}} + +@article{Mar13, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2014-03-26 09:56:36 +0000}, + Date-Modified = {2014-03-26 09:56:51 +0000}, + Doi = {10.1021/ct400329u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400329u}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3649--3659}, + Title = {Uniform Treatment of Solute--Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400329u}} + +@article{Rei94, + Author = {Reichardt, Christian}, + Date-Added = {2014-03-26 09:56:11 +0000}, + Date-Modified = {2014-03-26 09:56:26 +0000}, + Doi = {10.1021/cr00032a005}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00032a005}, + Journal = {Chem. Rev.}, + Number = {8}, + Pages = {2319--2358}, + Title = {Solvatochromic Dyes as Solvent Polarity Indicators}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Volume = {94}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00032a005}} + +@article{Bub97, + Author = {Bublitz, Gerold U. and Boxer, Steven G.}, + Date-Added = {2014-03-26 09:54:24 +0000}, + Date-Modified = {2014-03-26 09:54:48 +0000}, + Journal = {Ann. Rev. Phys. Chem.}, + Pages = {213--242}, + Title = {Stark spectroscopy: applications in chemistry, biology, and materials science}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {48}, + Year = {1997}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Li10b, + Abstract = {Density functional theory is now the method of choice for calculating the electronic structure of complex systems{,} and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange-correlation energy. In the present paper we consider TDDFT calculations of electronic excitation energies and oscillator strengths. We show that the M06-2X and M08-HX density functionals perform as well as and better than the range-separated CAM-B3LYP functional for charge transfer excitations with intermediate spatial overlap but have better performance for bond energies{,} noncovalent interactions{,} and chemical reaction barrier heights for representative systems; we conclude that M06-2X and M08-HX should be preferred for studies requiring the exploration of potential energy surfaces as well as electronic excitation energies{,} provided that those excitations with the longest-range charge transfer are excluded.}, + Author = {Li, Ruifang and Zheng, Jingjing and Truhlar, Donald G.}, + Date-Added = {2014-03-20 07:15:34 +0000}, + Date-Modified = {2014-05-05 16:21:28 +0000}, + Doi = {10.1039/C0CP00549E}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {12697--12701}, + Publisher = {The Royal Society of Chemistry}, + Title = {Density Functional Approximations for Charge Transfer Excitations with Intermediate Spatial Overlap}, + Url = {http://dx.doi.org/10.1039/C0CP00549E}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP00549E}} + +@article{Chi14a, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Mennucci, Benedetta and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-03-11 16:11:00 +0000}, + Date-Modified = {2014-03-11 16:11:00 +0000}, + Doi = {10.1021/ct4009848}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4009848}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {805-815}, + Title = {Optical Signatures of OBO Fluorophores: A Theoretical Analysis}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4009848}} + +@article{Lau14, + Author = {Laurent, A. D. and Adamo, C. and Jacquemin, D.}, + Date-Added = {2014-03-10 13:59:52 +0000}, + Date-Modified = {2014-06-26 09:08:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {28}, + Pages = {14334--14356}, + Title = {Dye Chemistry with Time-Dependent Density Functional Theory}, + Volume = {16}, + Year = {2014}} + +@article{Sin87, + Author = {Sinha, H. K. and Dogra, S. K. and Krishnamurthy, M.}, + Date-Added = {2014-03-09 09:10:30 +0000}, + Date-Modified = {2014-03-09 09:11:41 +0000}, + Journal = {Bull. Chem. Soc. Jpn.}, + Pages = {4401--4407}, + Title = {Excited-State and Ground-State Proton-Transfer Reactions in 5-Aminoindole}, + Volume = {60}, + Year = {1987}} + +@article{Sen00, + Author = {Bidisa Sengupta and Jayanti Guharay and Pradeep K Sengupta}, + Date-Added = {2014-03-06 15:39:30 +0000}, + Date-Modified = {2014-03-06 15:39:48 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Low temperature emission}, + Number = {6}, + Pages = {1213--1221}, + Title = {Luminescence behaviour of 5-hydroxyindole in different environments}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Volume = {56}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}} + +@article{Jen98b, + Abstract = {Electropolymerisation of the 5-substituted indole monomers{,} 5-cyanoindole{,} indole-5-carboxylic acid{,} 5-chloroindole{,} 5-bromoindole and 5-methoxyindole results in a redox-active film consisting of a cyclic trimer and chains of linked cyclic trimer (polymer). The monomer{,} trimer and polymer species are fluorescent and have been studied using steady state fluorescence spectroscopy in solution at room temperature. The excitation and emission spectra of the trimer species show a significant shift to longer wavelength compared to the monomer{,} consistent with the greater extent of electron delocalisation. The emission properties of the 5-substituted indole monomers are very dependent upon solvent polarity and the nature of the 5-substituent; in contrast{,} the trimer species show little dependence. Controlling the electrochemical conditions allows variation of the relative proportions of trimer and polymer species. The excitation and emission spectra of the polymer species are shifted to longer wavelength{,} are broader and are of lower intensity than those of the trimer.}, + Author = {Jennings, Peter and Jones, Anita C. and Mount, Andrew R.}, + Date-Added = {2014-03-06 15:21:23 +0000}, + Date-Modified = {2014-03-06 15:21:34 +0000}, + Doi = {10.1039/A806721J}, + Issue = {24}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {3619-3624}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescence properties of electropolymerised 5-substituted indoles in solution}, + Url = {http://dx.doi.org/10.1039/A806721J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A806721J}} + +@phdthesis{Sun74, + Author = {Sun, M.}, + Date-Added = {2014-03-06 12:44:55 +0000}, + Date-Modified = {2014-03-06 12:45:46 +0000}, + School = {Texas Tech University}, + Title = {The excited state dipole moments and high resolution luminescence spectroscopy of indoles}, + Year = {1974}} + +@article{Uch02b, + Abstract = {Nine 5-substituted benzofurazans including the non-substituted benzofurazan were synthesized{,} and measurements of the fluorescence{,} photolysis{,} transient absorption{,} and time-resolved thermal lensing signal were performed in order to understand the relaxation processes of these compounds. The results indicated that the main relaxation process was a photoreaction from an excited singlet state and the rate of the primary bond cleavage in the excited state tended to increase in the compound in which the S2 ? S0 absorption band is located close to the S1 ? S0 absorption band. These results suggest that the reactive state might be the S2 state{,} and that the interaction between the S1 and S2 states promotes the photoreaction. The separation of the S1 state from the S2 state decreases the rate of photoreaction{,} resulting in an increase in the [capital Phi]f values. The [capital Phi]f values of the 5-substituted benzofurazans in cyclohexane and acetonitrile were compared with their [capital Delta]E(S1{,} S2) (energy gap between the S1 and S2 states) values calculated by using a combination of AM1(EXCITED) and AM1-CAS/CI(CI = 6) for geometric optimization and calculation of the energy levels{,} respectively. The [capital Delta]E(S1{,} S2) values correlated well with the [capital Phi]f values in each solvent{,} thus enabling us to predict the fluorescence properties of the 5-substituted benzofurazans based on their chemical structures.}, + Author = {Uchiyama, Seiichi and Takehira, Kazuyuki and Kohtani, Shigeru and Santa, Tomofumi and Nakagaki, Ryoichi and Tobita, Seiji and Imai, Kazuhiro}, + Date-Added = {2014-03-06 09:23:43 +0000}, + Date-Modified = {2014-03-06 09:23:50 +0000}, + Doi = {10.1039/B202367A}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4514-4522}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical study of 5-substituted benzofurazan compounds as fluorogenic probes}, + Url = {http://dx.doi.org/10.1039/B202367A}, + Volume = {4}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202367A}} + +@article{Duu61, + Author = {van Duuren, B. L.}, + Date-Added = {2014-03-06 09:14:45 +0000}, + Date-Modified = {2014-03-06 09:15:12 +0000}, + Doi = {10.1021/jo01066a079}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo01066a079}, + Journal = {J. Org. Chem.}, + Number = {8}, + Pages = {2954--2960}, + Title = {Solvent Effects in the Fluorescence of Indole and Substituted Indoles1}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Volume = {26}, + Year = {1961}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo01066a079}} + +@article{Pap08, + Author = {Pappenfus, Ted M. and Hermanson, Bethany J. and Helland, Tyler J. and Lee, Garett G. W. and Drew, Steven M. and Mann, Kent R. and McGee, Kari A. and Rasmussen, Seth C.}, + Date-Added = {2014-02-27 08:05:07 +0000}, + Date-Modified = {2014-02-27 08:05:14 +0000}, + Doi = {10.1021/ol8002018}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8002018}, + Journal = {Org. Lett.}, + Note = {PMID: 18348567}, + Number = {8}, + Pages = {1553-1556}, + Title = {Reduced Band Gap Dithieno[3,2-b:2`,3`-d]pyrroles: New n-Type Organic Materials via Unexpected Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8002018}} + +@article{Xia05, + Author = {Xiao, Kai and Liu, Yunqi and Qi, Ting and Zhang, Wei and Wang, Fang and Gao, Jianhua and Qiu, Wenfeng and Ma, Yongqiang and Cui, Guanglei and Chen, Shiyan and Zhan, Xiaowei and Yu, Gui and Qin, Jingui and Hu, Wenping and Zhu, Daoben}, + Date-Added = {2014-02-27 07:58:30 +0000}, + Date-Modified = {2014-02-27 07:58:38 +0000}, + Doi = {10.1021/ja052816b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja052816b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16173758}, + Number = {38}, + Pages = {13281-13286}, + Title = {A Highly Ï€-Stacked Organic Semiconductor for Field-Effect Transistors Based on Linearly Condensed Pentathienoacene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja052816b}} + +@article{Yan14, + Author = {Yanai, Naoyuki and Mori, Takamichi and Shinamura, Shoji and Osaka, Itaru and Takimiya, Kazuo}, + Date-Added = {2014-02-26 16:28:38 +0000}, + Date-Modified = {2014-02-27 16:32:06 +0000}, + Doi = {10.1021/ol403234q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403234q}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {240-243}, + Title = {Dithiophene-Fused Tetracyanonaphthoquinodimethanes (DT-TNAPs): Synthesis and Characterization of Ï€-Extended Quinoidal Compounds for n-Channel Organic Semiconductor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403234q}} + +@article{Sun14, + Author = {Sun, H. and Autschbach, J.}, + Date-Added = {2014-02-22 02:40:24 +0000}, + Date-Modified = {2014-07-15 08:13:07 +0000}, + Journal = jctc, + Owner = {jochena}, + Pages = {1035--1047}, + Timestamp = {2014.01.28}, + Title = {Electronic energy gaps for $\pi$-conjugated oligomers and polymers calculated with density functional theory}, + Url = {http://dx.doi.org/10.1021/ct4009975}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4009975}} + +@misc{zzz-clr-1, + Date-Added = {2014-02-19 10:45:57 +0000}, + Date-Modified = {2014-02-19 10:45:57 +0000}, + Note = {We have used ethylene as test molecule. We have first checked that the computed forces actually corresponded to numerical derivatives of the cLR performed by hand. Next we have performed a manual scan of the double bond length with vertical cLR and confirmed that the minimal point was indeed the one reached at the end of the corresponding geometry optimization.}} + +@article{Gle13, + Author = {Gledhill, Jonathan D. and Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2014-02-15 12:22:27 +0000}, + Date-Modified = {2014-02-15 12:22:35 +0000}, + Doi = {10.1021/ct400592a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400592a}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4414-4420}, + Title = {Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400592a}} + +@misc{zzz-clr-7, + Date-Added = {2014-02-11 15:32:57 +0000}, + Date-Modified = {2014-09-25 09:32:19 +0000}, + Note = {Those calculations have been performed with the 6-311+G(2d,p) atomic basis set, considering PBE0/6-31G(d) geometries and varying the functional used to determine the vertical emission energies.}} + +@article{Ban85c, + Author = {Banerjee, A. and Adams, N. and Simons, J. and Shepard, R.}, + Date-Added = {2014-02-11 15:29:24 +0000}, + Date-Modified = {2014-02-11 15:30:15 +0000}, + Journal = JPC, + Pages = {52--57}, + Title = {Search for Stationary Points on Surfaces}, + Volume = 89, + Year = 1985} + +@article{Chi14b, + Author = {Chibani, Siwar and Laurent, Adele D. and Blondel, Aymeric and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-02-11 15:09:17 +0000}, + Date-Modified = {2014-05-11 10:51:57 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1848-1851}, + Title = {Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Volume = {10}, + Year = {2014}} + +@article{Lau14b, + Author = {Laurent, A. D. and Houari, Y. and Carvalho, P. H. P. R. and Neto, B. A. D. and Jacquemin, D.}, + Date-Added = {2014-02-11 13:54:27 +0000}, + Date-Modified = {2014-05-20 11:54:22 +0000}, + Journal = {RSC Adv.}, + Pages = {14189--14192}, + Title = {ESIPT or not ESIPT ? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light}, + Volume = {4}, + Year = {2014}} + +@article{Shi10c, + Abstract = { In this paper we present the synthesis, structures, characterization, and applications to field-effect transistors (FETs) of naphtho[1,2-b:5,6-b′]dithiophene (NDT) and -diselenophene (NDS) derivatives. Treatment of 1,5-dichloro-2,6-diethynylnaphthalenes, easily derived from commercially available 2,6-dihydroxynaphthalene, with sodium chalcogenide afforded a straightforward access to NDTs and NDSs including the parent and dioctyl and diphenyl derivatives. Physicochemical evaluations of NDT and NDS derivatives showed that these heteroarenes have a similar electronic structure with isomeric [1]benzothieno[2,3-b][1]benzothiophene (BTBT) and [1]benzoselenopheneno[2,3-b][1]benzoselenophene (BSBS) derivatives, respectively. Although attempts to fabricate solution-processed field-effect transistors (FETs) with soluble dioctyl-NDT (C8-NDT) and -NDS (C8-NDS) failed, diphenyl derivatives (DPh-NDT and DPh-NDS) afforded vapor-processed FETs showing field-effect mobility as high as 0.7 cm2 V−1 s−1. These results indicated that NDT and NDS are new potential heteroarene core structures for organic semiconducting materials. }, + Author = {Shinamura, Shoji and Miyazaki, Eigo and Takimiya, Kazuo}, + Date-Added = {2014-02-07 16:44:27 +0000}, + Date-Modified = {2014-02-27 16:32:31 +0000}, + Doi = {10.1021/jo902545a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo902545a}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1228-1234}, + Title = {Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b′]dithiophene and -diselenophene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo902545a}} + +@article{Lee13, + Abstract = { Proton transfer is one of the most important elementary reactions + in chemistry and biology. The role of proton in the course of proton + transfer, whether it is active or passive, has been the subject of + intense investigations. Here we demonstrate the active role of proton + in the excited state intramolecular proton transfer (ESIPT) of 10-hydroxybenzo[h]quinoline + (HBQ). The ESIPT of HBQ proceeds in 12 $\pm$ 6 fs, and the rate is slowed + down to 25 $\pm$ 5 fs for DBQ where the reactive hydrogen is replaced + by deuterium. The results are consistent with the ballistic proton + wave packet transfer within the experimental uncertainty. This ultrafast + proton transfer leads to the coherent excitation of the vibrational + modes of the product state. In contrast, ESIPT of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is much slower at 62 fs and shows no isotope dependence implying + complete passive role of the proton. }, + Author = {Lee, Junghwa and Kim, Chul Hoon and Joo, Taiha}, + Date-Added = {2014-02-04 17:06:08 +0000}, + Date-Modified = {2014-02-04 17:06:11 +0000}, + Doi = {10.1021/jp311884b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311884b}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Owner = {houari-y}, + Pages = {1400-1405}, + Timestamp = {2014.02.04}, + Title = {Active Role of Proton in Excited State Intramolecular Proton Transfer Reaction}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311884b}} + +@article{Sud13, + Abstract = {We identified electronic ground state proton transfer reactions of + 4[prime or minute]-N{,}N-diethylamino-3-hydroxyflavone (DEAHF) in + ionic liquids (ILs) of imidazolium-based cations with tetrafluoroborate. + We found unique slow dynamics of the tautomeric reaction of DEAHF + in ILs of imidazolium-based cations with tetrafluoroborate.}, + Author = {Suda, Kayo and Terazima, Masahide and Kimura, Yoshifumi}, + Date-Added = {2014-02-04 17:05:51 +0000}, + Date-Modified = {2014-02-04 17:05:56 +0000}, + Doi = {10.1039/C3CC40943K}, + Issue = {38}, + Journal = {Chem. Commun.}, + Owner = {houari-y}, + Pages = {3976-3978}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {Anomalous Ground-State Proton Transfer of 4[prime or minute]-n{,}n-diethylamino-3-hydroxyflavone in Ionic Liquids of Imidazolium-based Cations with Tetrafluoroborate}, + Url = {http://dx.doi.org/10.1039/C3CC40943K}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC40943K}} + +@article{Seo04, + Abstract = { In this work, we report a peculiar positive solvatochromism in the + keto emission of the acceptor-substituted 2-(2`-hydroxyphenyl)benzoxazoles + (HBO), which originates from the excited-state intramolecular proton + transfer (ESIPT) followed by the intramolecular charge transfer (ICT) + and subsequent solvent relaxation. This transient evolution of enhanced + ICT characteristic triggered by ESIPT, which is first observed in + this work, is responsible for the novel concept of a fast hyperpolarizability + modulator as well as the unique solvatochromic behavior. }, + Author = {Seo, Jangwon and Kim, Sehoon and Park, Soo Young}, + Date-Added = {2014-02-04 17:05:35 +0000}, + Date-Modified = {2014-02-04 17:05:38 +0000}, + Doi = {10.1021/ja047815i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja047815i}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Owner = {houari-y}, + Pages = {11154-11155}, + Timestamp = {2014.02.04}, + Title = {Strong Solvatochromic Fluorescence from the Intramolecular Charge-Transfer State Created by Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Volume = {126}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja047815i}} + +@article{Hsi11, + Abstract = { Initiated by excited-state intramolecular proton transfer (ESIPT) + reaction, an overall reaction cycle of 4-(2-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (o-HBDI), an analogue of the core chromophore of the green fluorescent + protein (GFP), has been investigated. In contrast to the native GFP + core, 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (p-HBDI), which requires hydrogen-bonding relay to accomplish proton + transfer in vivo, o-HBDI possesses a seven-membered-ring intramolecular + hydrogen bond and thus provides an ideal system for mimicking an + intrinsic proton-transfer reaction. Upon excitation, ESIPT takes + place in o-HBDI, resulting in a ∼600 nm proton-transfer tautomer + emission. The o-HBDI tautomer emission, resolved by fluorescence + upconversion, is comprised of an instantaneous rise to a few hundred + femtosecond oscillation in the early relaxation stage. Frequency + analysis derived from ultrashort pulse gives two low-frequency vibrations + at 115 and 236 cm−1, corresponding to skeletal deformation motions + associated with the hydrogen bond. The results further conclude that + ESIPT in o-HBDI is essentially triggered by low-frequency motions + and may be barrierless along the reaction coordinate. Femtosecond + UV/vis transient absorption spectra also provide supplementary evidence + for the structural evolution during the reaction. In CH3CN, an instant + rise of a 530 nm transient is resolved, which then undergoes 7.8 + ps decay, accompanied by the growth of a rather long-lived 580 nm + transient species. It is thus concluded that following ESIPT the + cis-proton transfer isomer undergoes cis−trans-isomerization. The + results of viscosity-dependent dynamics are in favor of the one-bond-flip + mechanism, which is in contrast to the volume-conserving isomerization + behavior for cis-stilbene and p-HBDI. Further confirmation is given + by the picosecond−femtosecond transient IR absorption spectra, + where several new and long-lived IR bands in the range of 1400−1500 + cm−1 are assigned to the phenyl in-plane breathing motions of the + trans-proton transfer tautomer. Monitored by the nanosecond transient + absorption, the 580 nm transient undergoes a ∼7.7 μs decay constant, + accompanied by the growth of a new ∼500 nm band. The latter is + assigned to a deprotonated tautomer species, which then undergoes + the ground-state reverse proton recombination to the original o-HBDI + in ∼50 μs, achieving an overall, reversible proton transfer cycle. + This assignment is unambiguously supported by pump−probe laser + induced fluorescence studies. On these standpoints, a comparison + of photophysical properties among o-HBDI, p-HBDI, and wild-type GFP + is discussed in detail. }, + Author = {Hsieh, Cheng-Chih and Chou, Pi-Tai and Shih, Chun-Wei and Chuang, Wei-Ti and Chung, Min-Wen and Lee, Junghwa and Joo, Taiha}, + Date-Added = {2014-02-04 17:04:58 +0000}, + Date-Modified = {2014-02-04 17:05:03 +0000}, + Doi = {10.1021/ja107945m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja107945m}, + Journal = {J. Am. Chem. Soc.}, + Number = {9}, + Owner = {houari-y}, + Pages = {2932-2943}, + Timestamp = {2014.02.04}, + Title = {Comprehensive Studies on an Overall Proton Transfer Cycle of the ortho-Green Fluorescent Protein Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja107945m}} + +@article{Che07c, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-02-04 17:04:26 +0000}, + Date-Modified = {2014-02-04 17:04:37 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Owner = {houari-y}, + Pages = {4534-4535}, + Timestamp = {2014.02.04}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@book{Bel73, + Author = {Bell, R. P.}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:57 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Proton Transfer in Chemistry}, + Year = {1973}} + +@book{Bel80, + Author = {R. P. Bell}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:53 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Tunnel Effect in Chemistry}, + Year = {1980}} + +@article{Lap09, + Abstract = {The occurrence of photoinduced hydrogen atom transfer between two + remote spots of a molecule is experimentally demonstrated. This photoprocess + involves the intermediacy of an intramolecular crane In an experimental + case study, 7-hydroxy-4-methylquinoline-8-carbaldehyde monomers isolated + in low-temperature Ar matrices are investigated. On UV (λ>295 nm) + irradiation, a hydrogen atom is transferred from the O7H group to + the N1 atom of the quinoline ring. Subsequent irradiation with UV + (λ>360 nm) light reveals that the phototransformation is partially + photoreversible. In the studied hydrogen-atom-transfer process, the + exocyclic carbaldehyde group plays the role of an intramolecular + crane. The possible application of systems analogous to 7-hydroxy-4-methylquinoline-8-carbaldehyde + as optically driven molecular switches is discussed.}, + Author = {Lapinski, Leszek and Nowak, Maciej J. and Nowacki, Jacek and Rode, Michat F. and Sobolewski, Andrzej L.}, + Date-Added = {2014-02-04 17:02:59 +0000}, + Date-Modified = {2014-02-04 17:03:04 +0000}, + Doi = {10.1002/cphc.200900190}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, hydrogen transfer, matrix isolation, molecular devices, tautomerism}, + Number = {13}, + Owner = {houari-y}, + Pages = {2290-2295}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {A Bistable Molecular Switch Driven by Photoinduced Hydrogen-Atom Transfer}, + Url = {http://dx.doi.org/10.1002/cphc.200900190}, + Volume = {10}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.200900190}} + +@article{Mut08, + Author = {Mutai, Toshiki and Tomoda, Haruhiko and Ohkawa, Tatsuya and Yabe, Yuji and Araki, Koji}, + Date-Added = {2014-02-04 17:02:38 +0000}, + Date-Modified = {2014-02-04 17:02:43 +0000}, + Doi = {10.1002/anie.200803975}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {hydrogen bonds, luminescence, nitrogen heterocycles, polymorphism, solid-state structures}, + Number = {49}, + Owner = {houari-y}, + Pages = {9522-9524}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {Switching of Polymorph-Dependent ESIPT Luminescence of an Imidazo[1,2-a]pyridine Derivative}, + Url = {http://dx.doi.org/10.1002/anie.200803975}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200803975}} + +@article{Lim06, + Abstract = {Aiming at the high-contrast photochromic switching of fluorescence + emission and its perfect nondestructive readout, a polymer film highly + loaded with a specific photochromic compound, 1,2-bis(2`-methyl-5`-phenyl-3`-thienyl)perfluorocyclopentene + (BP-BTE), and an excited-state intramolecular proton-transfer (ESIPT)-active + compound, 2,5-bis(5`-tert-butyl-benzooxazol-2`-yl)hydroquinone + (DHBO), was employed in this work. The special class of photochrome, + BP-BTE, has negligible absorbance at 415 nm both in the open form + and in the 365 nm photostationary state (PSS), and the ESIPT fluorophore, + DHBO, emits large Stokes' shifted (175 nm; λmaxabs = 415 nm, λmaxem + = 590 nm) and enhanced fluorescence (ΦFpowder = 10%, ΦFsoln = 2%). + Bistability, high-contrast switching (on/off fluorescence switching + ratio >290), nondestructive readout (over 125000 shots), and erasability + were all together accomplished in this novel recording medium.}, + Author = {Lim, Seon-Jeong and Seo, Jangwon and Park, Soo Young}, + Date-Added = {2014-02-04 17:02:19 +0000}, + Date-Modified = {2014-02-04 17:02:22 +0000}, + Doi = {10.1021/ja0637604}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0637604}, + Journal = {J. Am. Chem. Soc.}, + Number = {45}, + Owner = {houari-y}, + Pages = {14542-14547}, + Timestamp = {2014.02.04}, + Title = {Photochromic Switching of Excited-State Intramolecular Proton-Transfer (ESIPT) Fluorescence: A Unique Route to High-Contrast Memory Switching and Nondestructive Readout}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0637604}} + +@article{Wan14, + Abstract = {A highly selective and sensitive fluorescent sensor for Al3+ has been + developed. The sensor shows great fluorescence turn-on upon binding + Al3+ in complete water{,} giving strong blue emission. In addition{,} + the sensor{'}s turn-on exhibits excellent selectivity to the Al3+ + cation{,} with only a slight interference from Zn2+. These findings + suggest that the developed Al3+ sensor could be a useful molecular + probe for practical applications.}, + Author = {Wang, Junfeng and Pang, Yi}, + Date-Added = {2014-02-04 17:01:49 +0000}, + Date-Modified = {2014-02-04 17:01:53 +0000}, + Doi = {10.1039/C3RA47104G}, + Issue = {12}, + Journal = {RSC Adv.}, + Owner = {houari-y}, + Pages = {5845-5848}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {A simple sensitive ESIPT on-off fluorescent sensor for selective detection of Al3+ in water}, + Url = {http://dx.doi.org/10.1039/C3RA47104G}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA47104G}} + +@article{Pat05, + Abstract = { We present a detailed CASSCF study of the mechanism of excited-state + intramolecular proton transfer (ESIPT) in the o-hydroxyphenyl triazine + class of photostabilizers. The valence-bond analysis of the ground + state and the two ππ* excited states permits a simple chemical + interpretation of the mechanistic information. Our results show that + the barrier to enol−keto tautomerism on the ground-state adiabatic + surface is high. Following photoexcitation to the charge-transfer + state, the ESIPT is predicted to take place without a barrier. Radiationless + decay to the ground state is associated with an extended seam of + conical intersection, with a sloped topology lying parallel to the + ESIPT path, which can be accessed at any point along the reaction + path. Our results show that the triazine class of photostabilizers + has the photochemical and photophysical qualities associated with + exceptional photostability. }, + Author = {Paterson, Martin J. and Robb, Michael A. and Blancafort, Lluis and DeBellis, Anthony D.}, + Date-Added = {2014-02-04 17:00:08 +0000}, + Date-Modified = {2014-02-04 17:00:13 +0000}, + Doi = {10.1021/jp051108+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp051108%2B}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Owner = {houari-y}, + Pages = {7527-7537}, + Timestamp = {2014.02.04}, + Title = {Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp051108+}} + +@article{Flu07, + Abstract = { An in-depth photophysical study is presented for a series of 2-(2-hydroxyphenyl)benzotriazoles + (HBzTs); the structural characteristic of all these photostabilizers + is their strong intramolecular hydrogen bridge (IMHB). Tinuvin P + (TIN P, 11a) and six other HBzTs, with no substituent in the 3`-position + ortho to the hydroxy function, show pronounced phosphorescence already + in the dark (at 77 K in a polar glass). Upon irradiation, the phosphorescence + intensity rises further until an equilibrium value is attained (up + to 1.5 fold the dark value). A kinetic model is given which excellently + reproduces this phosphorescence evolution:  it demonstrates phosphorescence + to arise from open conformers where the IMHB has been broken. Phosphorescence + excitation spectra match the absorption spectra of the open conformer + and also that of the O-methyl homologue 11A which cannot form an + IMHB. Fluorescence spectra likewise prove the equilibrium between + the closed and open conformer for these HBzTs. In unpolar glasses + as well as in the crystalline state, TIN P displays a long-wavelength + (red) fluorescence (with an enormous Stokes shift of ∼10.000 cm-1) + which is associated with the excited singlet state of the closed + form after proton transfer within the IMHB, S1`(C). In polar matrixes, + on the other hand, a blue fluorescence is observed (with a regular + Stokes shift) for all those HBzTs which have no 3`-substituent + shielding the IMHB against being opened by the polar solvent. This + blue fluorescence, just as the characteristic phosphorescence evolution + for these compounds, is associated with the open conformer. For HBzTs + with an (alkyl) group ortho to the bridging OH group, however, a + long-wavelength (red) fluorescence is again observed. The shielding + effect of the 3`-substituent shows a fine gradation, cumyl ≥ + 1,1,3,3-tetramethylbutyl (isooctyl) > t-butyl ≥ methyl. }, + Author = {Fluegge, Anja P. and Waiblinger, Frank and Stein, Martin and Keck, Juergen and Kramer, Horst E. A. and Fischer, Peter and Wood, Mervin G. and DeBellis, Anthony D. and Ravichandran, Ramanathan and Leppard, David}, + Date-Added = {2014-02-04 16:59:48 +0000}, + Date-Modified = {2014-02-04 16:59:53 +0000}, + Doi = {10.1021/jp0721189}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0721189}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Owner = {houari-y}, + Pages = {9733-9744}, + Timestamp = {2014.02.04}, + Title = {Probing the Intramolecular Hydrogen Bond of 2-(2-Hydroxyphenyl)benzotriazoles in Polar Environment: A Photophysical Study of UV Absorber Efficiency}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0721189}} + +@article{Ben84, + Author = {Ben-Naim, A. and Marcus, Y.}, + Date-Added = {2014-02-04 16:55:35 +0000}, + Date-Modified = {2014-02-04 16:56:13 +0000}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {2016--2027}, + Title = {Solvation thermodynamics of nonionic solutes}, + Volume = {81}, + Year = {1984}} + +@article{Ben78, + Author = {Ben-Naim, A.}, + Date-Added = {2014-02-04 16:54:04 +0000}, + Date-Modified = {2014-02-04 16:54:18 +0000}, + Doi = {10.1021/j100496a008}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100496a008}, + Journal = {J. Phys. Chem.}, + Number = {7}, + Pages = {792-803}, + Title = {Standard thermodynamics of transfer. Uses and misuses}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Volume = {82}, + Year = {1978}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100496a008}} + +@article{Wet14, + Author = {Wetzel, Christoph and Mishra, Amaresh and Mena-Osteritz, Elena and Liess, Andreas and Stolte, Matthias and W{\"u}rthner, Frank and B{\"a}uerle, Peter}, + Date-Added = {2014-02-04 16:28:38 +0000}, + Date-Modified = {2014-02-04 16:28:48 +0000}, + Doi = {10.1021/ol403153z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403153z}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {362-365}, + Title = {Synthesis and Structural Analysis of Thiophene-Pyrrole-Based S,N-Heteroacenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403153z}} + +@misc{zzz-orgelec-1, + Date-Added = {2014-02-04 16:12:00 +0000}, + Date-Modified = {2014-02-04 16:12:00 +0000}, + Note = {This corresponds to an error of ca. 0.18 eV on the energy scale, a typical value for TD-DFT's standards (see Ref. \citenum{Lau13} and references therein).}} + +@misc{zzz-NBO-2, + Date-Added = {2014-02-04 16:09:03 +0000}, + Date-Modified = {2014-02-04 16:09:03 +0000}, + Note = {The (//) notation indicates energy//geometry}, + Owner = {chibani-s}, + Timestamp = {2013.03.14}} + +@article{Ger14, + Author = {Gers, Charlotte F. and Nordmann, Jan and Kumru, Ceyda and Frank, Walter and M{\"u}ller, Thomas J. J.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-09-11 11:59:53 +0000}, + Doi = {10.1021/jo4025978}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo4025978}, + Journal = {J. Org. Chem.}, + Pages = {3296--3310}, + Title = {Solvatochromic Fluorescent 2-Substituted 3-Ethynyl Quinoxalines: Four-Component Synthesis, Photophysical Properties, and Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo4025978}} + +@article{Wu14, + Author = {Wu, Tien-Lin and Chou, Ho-Hsiu and Huang, Pei-Yun and Cheng, Chien-Hong and Liu, Rai-Shung}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:36 +0000}, + Doi = {10.1021/jo402429q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402429q}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {267-274}, + Title = {3,6,9,12-Tetrasubstituted Chrysenes: Synthesis, Photophysical Properties, and Application as Blue Fluorescent OLED}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402429q}} + +@article{Kat14, + Author = {Kato, Shin-ichiro and Shimizu, Satoru and Kobayashi, Atsushi and Yoshihara, Toshitada and Tobita, Seiji and Nakamura, Yosuke}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:32 +0000}, + Doi = {10.1021/jo402416f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402416f}, + Journal = {J. Org. Chem.}, + Number = {2}, + Pages = {618-629}, + Title = {Systematic Structure--Property Investigations on a Series of Alternating Carbazole--Thiophene Oligomers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402416f}} + +@article{Zil13, + Author = {Zilbershtein-Shklanovsky, Lital and Weitman, Michal and Major, Dan Thomas and Fischer, Bilha}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:10 +0000}, + Doi = {10.1021/jo402050x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402050x}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11999-12008}, + Title = {Rules for the Design of Highly Fluorescent Nucleoside Probes: 8-(Substituted Cinnamyl)-Adenosine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402050x}} + +@article{Fen13, + Abstract = { A series of donor--acceptor systems incorporating a carbazole moiety as the donating unit and pyridine moiety as the accepting unit have been designed and synthesized. The spectroscopic and electrochemical behaviors of the carbazole derivatives demonstrate that the carbazole unit interacts with the electron-accepting group through the Ï€-conjugated spacer, thus leading to the intramolecular charge transfer (ICT). The pyridine-substituted carbazole derivatives show significant sensing and coordinating properties toward a wide range of metal cations. Compound S2 exhibits fluorescence enhancement upon association with transition metal cations, and compound V3 shows high selectivity for Cu2+ among this series of materials. DFT calculations indicate the different association abilities of the dyes and the enhancement of ICT upon addition of the metal cations. }, + Author = {Feng, Xin Jiang and Tian, Pin Zhan and Xu, Zheng and Chen, Shao Fu and Wong, Man Shing}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:13 +0000}, + Doi = {10.1021/jo401808c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401808c}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11318-11325}, + Title = {Fluorescence-Enhanced Chemosensor for Metal Cation Detection Based on Pyridine and Carbazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401808c}} + +@article{Nis13, + Author = {Nishinaga, Tohru and Kageyama, Takuya and Koizumi, Masahide and Ando, Kyoko and Takase, Masayoshi and Iyoda, Masahiko}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:40 +0000}, + Doi = {10.1021/jo401453s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401453s}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {9205-9213}, + Title = {Effect of Substituents on the Structure, Stability, and Ï€-Dimerization of Dithienylpyrrole Radical Cations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401453s}} + +@article{Pin13, + Author = {Pina, Jo{\~a}o and Seixas de Melo, J. S{\'e}rgio and Batista, Rosa M. F. and Costa, Susana P. G. and Raposo, M. Manuela M.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:03 +0000}, + Doi = {10.1021/jo401803u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401803u}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11389-11395}, + Title = {Triphenylamine--Benzimidazole Derivatives: Synthesis, Excited-State Characterization, and DFT Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401803u}} + +@article{Pro13, + Author = {Proch{\'a}zkov{\'a}, Eli{\v s}ka and {\v C}echov{\'a}, Lucie and Janeba, Zlatko and Dra{\v c}{\'\i}nsk{\'y}, Martin}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:26 +0000}, + Doi = {10.1021/jo401441z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401441z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {10121-10133}, + Title = {A Switchable Intramolecular Hydrogen Bond in Polysubstituted 5-Nitrosopyrimidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401441z}} + +@article{Pai13, + Author = {Pais, V{\^a}nia F. and Lineros, Mauricio and L{\'o}pez-Rodr{\'\i}guez, Roc{\'\i}o and El-Sheshtawy, Hamdy S. and Fern{\'a}ndez, Rosario and Lassaletta, Jos{\'e} M. and Ros, Abel and Pischel, Uwe}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:47 +0000}, + Doi = {10.1021/jo401147t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401147t}, + Journal = {J. Org. Chem.}, + Number = {16}, + Pages = {7949-7961}, + Title = {Preparation and pH-Switching of Fluorescent Borylated Arylisoquinolines for Multilevel Molecular Logic}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401147t}} + +@article{He13, + Author = {He, Xiaoming and Zhang, Ping and Lin, Jian-Bin and Huynh, Huy V. and Navarro Mu{\~n}oz, Sandra E. and Ling, Chang-Chun and Baumgartner, Thomas}, + Date-Added = {2014-02-04 12:11:21 +0000}, + Date-Modified = {2014-02-04 12:11:33 +0000}, + Doi = {10.1021/ol402582p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol402582p}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {5322-5325}, + Title = {Synthesis of P-Triazole Dithienophospholes and a Cyclodextrin-Based Sensor via Click Chemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol402582p}} + +@article{Li14, + Author = {Li, Penghao and Sisto, Thomas J. and Darzi, Evan R. and Jasti, Ramesh}, + Date-Added = {2014-02-04 12:11:17 +0000}, + Date-Modified = {2014-02-04 12:11:49 +0000}, + Doi = {10.1021/ol403168x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403168x}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {182-185}, + Title = {The Effects of Cyclic Conjugation and Bending on the Optoelectronic Properties of Paraphenylenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403168x}} + +@article{Ko14, + Author = {Ko, Soo-Byung and Lu, Jia-Sheng and Wang, Suning}, + Date-Added = {2014-02-04 12:11:13 +0000}, + Date-Modified = {2014-02-04 12:12:12 +0000}, + Doi = {10.1021/ol403550b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403550b}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {616-619}, + Title = {Chelation-Assisted Photoelimination of B,N-Heterocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403550b}} + +@article{Tak13, + Author = {Takata, Keiko and Iwatsuki, Masato and Yamamoto, Tsuyoshi and Shirahata, Tatsuya and Nonaka, Kenichi and Masuma, Rokuro and Hayakawa, Yoichi and Hanaki, Hideaki and Kobayashi, Yoshinori and Petersson, George A. and Omura, Satoshi and Shiomi, Kazuro}, + Date-Added = {2014-02-04 12:08:38 +0000}, + Date-Modified = {2014-09-11 13:18:00 +0000}, + Doi = {10.1021/ol401975z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401975z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4678-4681}, + Title = {Aogacillins A and B Produced by Simplicillium sp. FKI-5985: New Circumventors of Arbekacin Resistance in MRSA}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401975z}} + +@article{Bou13b, + Author = {Bouit, Pierre-Antoine and Infantes, Lourdes and Calbo, Joaqu{\'\i}n and Viruela, Rafael and Ort{\'\i}, Enrique and Delgado, Juan Luis and Mart{\'\i}n, Nazario}, + Date-Added = {2014-02-04 12:07:31 +0000}, + Date-Modified = {2014-02-04 12:07:45 +0000}, + Doi = {10.1021/ol401841u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401841u}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {4166-4169}, + Title = {Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401841u}} + +@article{Leu13, + Author = {Leu, Wade C. W. and Hartley, C. Scott}, + Date-Added = {2014-02-04 12:06:28 +0000}, + Date-Modified = {2014-02-04 12:06:42 +0000}, + Doi = {10.1021/ol401697d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401697d}, + Journal = {Org. Lett.}, + Number = {14}, + Pages = {3762-3765}, + Title = {A Push--Pull Macrocycle With Both Linearly Conjugated and Cross-Conjugated Bridges}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401697d}} + +@article{Zha13e, + Author = {Zhang, Mengke and Zhu, Yan and Zhan, Guanqun and Shu, Penghua and Sa, Rongjian and Lei, Liang and Xiang, Ming and Xue, Yongbo and Luo, Zengwei and Wan, Qian and Yao, Guangmin and Zhang, Yonghui}, + Date-Added = {2014-02-04 12:05:27 +0000}, + Date-Modified = {2014-02-04 12:05:46 +0000}, + Doi = {10.1021/ol401292y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401292y}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3094-3097}, + Title = {Micranthanone A, a New Diterpene with an Unprecedented Carbon Skeleton from Rhododendron micranthum}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401292y}} + +@article{Net13, + Author = {Neto, Brenno A. D. and Lapis, Alexandre A. M. and da Silva J{\'u}nior, Eufr{\^a}nio N. and Dupont, Jairton}, + Date-Added = {2014-01-30 11:57:01 +0000}, + Date-Modified = {2014-01-30 11:57:17 +0000}, + Doi = {10.1002/ejoc.201201161}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Synthesis design, Molecular -devices, Fluorescence, Conjugation}, + Number = {2}, + Pages = {228--255}, + Publisher = {WILEY-VCH Verlag}, + Title = {2,1,3-Benzothiadiazole and Derivatives: Synthesis, Properties, Reactions, and Applications in Light Technology of Small Molecules}, + Url = {http://dx.doi.org/10.1002/ejoc.201201161}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201201161}} + +@article{Gau08, + Author = {Gauden, M. and Pezzella, A. and Panzella, L. and Neves-Petersen, M. T. and Skovsen, E. and Petersen, S. B. and Mullen, K. M. and Napolitano, A. and d'Ischia, M. and Sundstr{\"o}m, V.}, + Date-Added = {2014-01-30 11:48:35 +0000}, + Date-Modified = {2014-01-30 11:48:46 +0000}, + Doi = {10.1021/ja806345q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja806345q}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {17038-17043}, + Title = {Role of Solvent, pH, and Molecular Size in Excited-State Deactivation of Key Eumelanin Building Blocks: Implications for Melanin Pigment Photostability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja806345q}} + +@article{Mit12, + Author = {Mitsudo, Koichi and Shimohara, Shuichi and Mizoguchi, Jun and Mandai, Hiroki and Suga, Seiji}, + Date-Added = {2014-01-28 14:25:58 +0000}, + Date-Modified = {2014-01-28 14:26:12 +0000}, + Doi = {10.1021/ol300887t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol300887t}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2702-2705}, + Title = {Synthesis of Nitrogen-Bridged Terthiophenes by Tandem Buchwald--Hartwig Coupling and Their Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol300887t}} + +@misc{zzz-esipt-1, + Date-Added = {2014-01-27 21:06:04 +0000}, + Date-Modified = {2014-01-27 21:06:04 +0000}, + Note = {The other compound, a bromo substituted derivative, present similar features but slightly smaller Stokes shifts.}} + +@article{Alp11, + Author = {Alperovich, Igor and Smolentsev, Grigory and Moonshiram, Dooshaye and Jurss, Jonah W. and Concepcion, Javier J. and Meyer, Thomas J. and Soldatov, Alexander and Pushkar, Yulia}, + Date-Added = {2014-01-27 19:24:03 +0000}, + Date-Modified = {2014-01-27 19:24:13 +0000}, + Doi = {10.1021/ja207409q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja207409q}, + Journal = {J. Am. Chem. Soc.}, + Number = {39}, + Pages = {15786-15794}, + Title = {Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja207409q}} + +@article{Smi12, + Author = {Smith, A. R. G. and Riley, M. J. and Burn, P. L. and Gentle, I. R. and Lo, S.-C. and Powell, B. J.}, + Date-Added = {2014-01-27 19:23:32 +0000}, + Date-Modified = {2014-01-27 19:23:39 +0000}, + Doi = {10.1021/ic201899z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic201899z}, + Journal = {Inorg. Chem.}, + Number = {5}, + Pages = {2821-2831}, + Title = {Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic201899z}} + +@article{Pia08, + Abstract = {We report a theoretical study on the optical properties of bithiophene and terthiophene N-succinimidyl esters{,} which have been functionalized with a methylsulfanyl group in the [small alpha] or the [small beta] positions. Time-dependent density functional theory (TD-DFT) and approximate coupled-cluster singles and doubles with the resolution of identity technique (RI-CC2) calculations have been performed in the ground and excited states. The RI-CC2 results for absorption and fluorescence energies are in better qualitative agreement with experiments{,} whereas TD-DFT does not correctly describe the higher energy part of the absorption spectra of [small beta]-substituted bithiophenes{,} due to the presence of charge-transfer states. Systems functionalized at the [small alpha] position show a large red-shift of the main absorption and fluorescence band and a larger Stokes-shift compared to the unsubstituted species. These effects are in most cases less pronounced for the [small beta]-substituted structures. In particular{,} we found that the Stokes-shift of the [small alpha]-substituted structures is larger than the one of the [small beta]-substituted species due to a more planar orientation of the methylsulfanyl group with respect to the neighbouring thiophene in the excited state.}, + Author = {Piacenza, M. and Zambianchi, M. and Barbarella, G. and Gigli, G. and Della Sala, F.}, + Date-Added = {2014-01-27 18:30:29 +0000}, + Date-Modified = {2014-01-27 18:30:33 +0000}, + Doi = {10.1039/B803963A}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5363-5373}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects}, + Url = {http://dx.doi.org/10.1039/B803963A}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B803963A}} + +@article{Fab06c, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:24:52 +0000}, + Date-Modified = {2014-01-27 18:24:52 +0000}, + Doi = {10.1021/jp062890w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp062890w}, + Journal = {J. Phys. Chem. B}, + Note = {Err., \emph{ibidem} 111 490}, + Number = {37}, + Pages = {18651-18660}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Fab06d, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:22:23 +0000}, + Date-Modified = {2014-01-27 18:25:11 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {37}, + Pages = {490--490}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Volume = {111}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Tao11, + Author = {Tao, Y. M. and Li, H. Y. and Xu, Q. L. and Zhu, Y. C. and Kang, L. C. and Zheng, Y. X. and Zuo, J. L. and You, X. Z.}, + Date-Added = {2014-01-25 09:24:29 +0000}, + Date-Modified = {2014-01-25 09:25:26 +0000}, + Journal = {Synth. Met.}, + Pages = {718--723}, + Title = {Synthesis and characterization of efficient luminescent materials based on 2,1,3-benzothiadiazole with carbazole moieties}, + Volume = {161}, + Year = {2011}} + +@misc{zzz-fluo2, + Date-Added = {2014-01-25 07:16:38 +0000}, + Date-Modified = {2018-01-20 15:31:16 +0000}, + Note = {Note that the ES optimization of nitrosylcyanide fails with TD-PBE0, so that case was removed from the fluorescence set.}} + +@article{Sar14, + Author = {Saravanan, Chinnusamy and Easwaramoorthi, Shanmugam and Hsiow, Chuen-Yo and Wang, Karen and Hayashi, Michitoshi and Wang, Leeyih}, + Date-Added = {2014-01-24 15:26:03 +0000}, + Date-Modified = {2014-01-24 15:26:10 +0000}, + Doi = {10.1021/ol403082p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403082p}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {354-357}, + Title = {Benzoselenadiazole Fluorescent Probes -- Near-IR Optical and Ratiometric Fluorescence Sensor for Fluoride Ion}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403082p}} + +@article{Net12, + Abstract = {The present manuscript describes the synthesis of two novel 2{,}1{,}3-benzothiadiazole (BTD) derivatives containing an excited state intramolecular proton transfer (ESIPT) site. Photophysical properties{,} X-ray analysis{,} ESIPT and intramolecular charge-transfer (ICT) of these novel fluorescent monosubstituted BTD derivatives were investigated. It is also shown that ESIPT and ICT can take place concomitantly. Theoretical calculations (ab initio and DFT) corroborate the high stability of these derivatives in the excited state due to efficient ESIPT and ICT processes. Also{,} the optimized calculated geometries of these new structures allowed a better understanding of the different behaviour of the dyes in a wide pH range (1-13). Finally{,} the new compounds exhibit impressive cellular selectivity and stain only mitochondria in different cell lines and are far better than the commercially available MitoTracker-red.}, + Author = {Neto, Brenno A. D. and Carvalho, Pedro H. P. R. and Santos, Diego C. B. D. and Gatto, Claudia C. and Ramos, Luciana M. and Vasconcelos, Nathalia M. de and Correa, Jose R. and Costa, Maisa B. and de Oliveira, Heibbe C. B. and Silva, Rafael G.}, + Date-Added = {2014-01-24 14:54:38 +0000}, + Date-Modified = {2014-01-24 14:54:41 +0000}, + Doi = {10.1039/C1RA00701G}, + Issue = {4}, + Journal = {RSC Adv.}, + Pages = {1524-1532}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis{,} properties and highly selective mitochondria staining with novel{,} stable and superior benzothiadiazole fluorescent probes}, + Url = {http://dx.doi.org/10.1039/C1RA00701G}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00701G}} + +@article{Hou14, + Abstract = {The potential energy surfaces of dyes displaying strong excited-state intramolecular proton transfer (ESIPT) are investigated with the help of ab initio tools. It allows us to rationalize the interplay between the excited-state transition free energies and the observed optical signatures.}, + Author = {Houari, Ymene and Charaf-Eddin, Azzam and Laurent, Adele D. and Massue, Julien and Ziessel, Raymond and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2014-01-24 14:45:09 +0000}, + Date-Modified = {2014-01-24 14:45:15 +0000}, + Doi = {10.1039/C3CP54703E}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1319-1321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes}, + Url = {http://dx.doi.org/10.1039/C3CP54703E}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP54703E}} + +@article{Kor11b, + Author = {Thomas K{\"o}rzd{\"o}rfer and John S. Sears and Christopher Sutton and Jean-Luc Br{\'e}das}, + Date-Added = {2014-01-14 19:48:56 +0000}, + Date-Modified = {2014-01-14 19:49:04 +0000}, + Doi = {10.1063/1.3663856}, + Journal = {J. Chem. Phys.}, + Pages = {204107-6}, + Title = {Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3663856}} + +@article{Pan12b, + Author = {Pandey, Laxman and Doiron, Curtis and Sears, John S. and Br{\'{e}}das, Jean-Luc}, + Date-Added = {2014-01-14 19:48:24 +0000}, + Date-Modified = {2014-01-14 19:48:32 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14243-14248}, + Title = {Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals}, + Volume = {14}, + Year = {2012}} + +@article{Val10b, + Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2017-01-18 03:24:41 +0000}, + Journal = {Comput. Phys. Commun.}, + Month = sep, + Number = {9}, + Pages = {1477-1489}, + Title = {{NWChem:} a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations}, + Volume = {181}, + Year = {2010}} + +@misc{NWChem:2012a, + Author = {E. J. Bylaska and W. A. de Jong and N. Govind and K. Kowalski and T. P. Straatsma and M. Valiev and van Dam, J. J. and D. Wang and E. Apra and T. L. Windus and J. Hammond and J. Autschbach and F. Aquino and P. Nichols and S. Hirata and M. T. Hackler and Y. Zhao and Fan, P.-D. and R. J. Harrison and M. Dupuis and D. M. A. Smith and K. Glaesemann and J. Nieplocha and V. Tipparaju and M. Krishnan and Vazquez-Mayagoitia, A. and L. Jensen and M. Swart and Q. Wu and Van Voorhis, T. and A. A. Auer and M. Nooijen and L. D. Crosby and E. Brown and G. Cisneros and G. I. Fann and H. Fruchtl and J. Garza and K. Hirao and R. Kendall and J. A. Nichols and K. Tsemekhman and K. Wolinski and J. Anchell and D. Bernholdt and P. Borowski and T. Clark and D. Clerc and H. Dachsel and M. Deegan and K. Dyall and D. Elwood and E. Glendening and M. Gutowski and A. Hess and J. Jaffe and B. Johnson and J. Ju and R. Kobayashi and R. Kutteh and Z. Lin and R. Littlefield and X. Long and B. Meng and T. Nakajima and S. Niu and L. Pollack and M. Rosing and G. Sandrone and M. Stave and H. Taylor and G. Thomas and van Lenthe, J. and A. Wong and Z. Zhang}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2014-01-14 19:43:42 +0000}, + Howpublished = {Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.}, + Title = {NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.1 (2012 developer's version)}, + Year = {2012}} + +@article{Coh08, + Author = {Cohen, A. J. and Mori--S{\'a}nchez, P. and Yang, W.}, + Date-Added = {2014-01-14 19:42:18 +0000}, + Date-Modified = {2014-01-14 19:42:21 +0000}, + Journal = {Science}, + Pages = {792-794}, + Title = {Insights into current limitations of density functional theory}, + Volume = {321}, + Year = {2008}} + +@article{Sun13, + Author = {Haitao Sun and Jochen Autschbach}, + Date-Added = {2014-01-14 19:39:25 +0000}, + Date-Modified = {2014-01-14 19:39:29 +0000}, + Journal = {ChemPhysChem}, + Pages = {2450-2461}, + Title = {Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor/acceptor chromophores}, + Url = {http://dx.doi.org/10.1002/cphc.201300256}, + Volume = {14}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201300256}} + +@article{Moo12, + Author = {Moore II, Barry and Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:37:24 +0000}, + Date-Modified = {2016-10-11 07:19:32 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4336-4346}, + Title = {Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone}, + Url = {http://dx.doi.org/10.1021/ct300839y}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300839y}} + +@article{Bar12c, + Author = {Moore II, Barry and Autschbach, J.}, + Date-Added = {2014-01-14 19:36:33 +0000}, + Date-Modified = {2014-01-14 19:53:06 +0000}, + Journal = {ChemistryOpen}, + Pages = {184-194}, + Title = {Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling}, + Url = {http://dx.doi.org/10.1002/open.201200020}, + Volume = {1}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/open.201200020}} + +@article{Ref12, + Author = {Refaely-Abramson, S. and Sharifzadeh, S. and Govind, N. and Autschbach, J. and Jeffrey B. Neaton and Baer, R. and Kronik, L.}, + Date-Added = {2014-01-14 19:34:31 +0000}, + Date-Modified = {2017-05-02 14:31:12 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {226405-5}, + Title = {Quasiparticle Spectra From a Non-Empirical Optimally-Tuned Range-Separated Hybrid Density Functional}, + Url = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Sre12b, + Author = {Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:33:13 +0000}, + Date-Modified = {2014-01-14 19:33:31 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {576-581}, + Title = {Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient}, + Url = {http://dx.doi.org/10.1021/jz201685r}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz201685r}} + +@article{Ste10, + Author = {Stein, Tamar and Eisenberg, Helen and Kronik, Leeor and Baer, Roi}, + Date-Added = {2014-01-14 19:29:26 +0000}, + Date-Modified = {2014-01-14 19:29:36 +0000}, + Doi = {10.1103/PhysRevLett.105.266802}, + Journal = {Phys. Rev. Lett.}, + Month = dec, + Number = {26}, + Pages = {266802-4}, + Title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized {Kohn-Sham} Method}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.266802}} + +@article{Bri13, + Abstract = { Absorption and emission spectra arising from the lowest energy transition in BODIPY have been simulated in the gas phase and water using a quantum mechanics/molecular mechanics (QM/MM) approach. Kohn--Sham density functional theory (DFT) is used to calculate both ground (So) and first excited (S1) states using the maximum overlap method to obtain the S1 state. This approach gives ground and excited state structures in good agreement with structures found using multiconfigurational perturbation theory (CASPT2). Application of a post-self-consistent field spin-purification relationship also yields transition energies in agreement with CASPT2 and available experimental data. Spectral bands were simulated using many structures taken from ab initio molecular dynamics simulations of the ground and first excited states. In these simulations, DFT is used for BODIPY, and in the condensed phase simulations the water molecules are treated classically. The resulting spectra show a blue shift of 0.3 eV in both absorption and emission bands in water compared to the gas phase. A Stokes shift of about 0.1 eV is predicted, and the width of the emission band in solution is significantly broader than the absorption band. These results are consistent with experimental data for BODIPY and closely related dyes, and demonstrate how both absorption and emission spectra in solution can be simulated using a quantum mechanical treatment of the electronic structure of the solute. }, + Author = {Briggs, Edward A. and Besley, Nicholas A. and Robinson, David}, + Date-Added = {2013-12-31 12:22:48 +0000}, + Date-Modified = {2013-12-31 12:23:38 +0000}, + Doi = {10.1021/jp312229b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp312229b}, + Journal = {J. Phys. Chem. A}, + Pages = {2644-2650}, + Title = {QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp312229b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp312229b}} + +@misc{zzz-ctc-siwar-1, + Date-Added = {2013-12-31 06:20:35 +0000}, + Date-Modified = {2013-12-31 06:20:35 +0000}, + Note = {For \textbf{3} no parameters have never been derived for the specific NBO group. Parameters of the NBN structure were therefore employed but modifying the bond and angle equilibrium parameters according to the optimized structure in gas phase}} + +@article{Els98, + Author = {Elstner, M. and Porezag, D. and Jungnickel, D. and Elsner, J. and Haugk, M. and Frauenheim, Th.and Suhai, S. and Seifert, G.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:13:47 +0000}, + Journal = {Phys. Rev. B}, + Pages = {7260-7268}, + Title = {Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties}, + Volume = {58}, + Year = {1998}} + +@article{Kon07, + Author = {Kongsted, J. and Mennucci, B.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:11:33 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9890-9900}, + Title = {How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models}, + Volume = {111}, + Year = {2007}} + +@article{Sod09a, + Author = {S\"oderhjelm, P. and Husberg, C. and Strambi, A. and Olivucci, M. and Ryde, U.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:14:09 +0000}, + Journal = {J. Chem. Theory Comput.}, + Month = {January}, + Pages = {649--658}, + Title = {Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities}, + Volume = {5}, + Year = {2009}} + +@article{Kos11, + Author = {Kosenkov, Dmytro and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:27 +0000}, + Date-Modified = {2013-12-31 05:31:32 +0000}, + Journal = JPCA, + Month = {Feb}, + Pages = {392--401}, + Title = {Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06b, + Author = {Ivana Adamovic and Mark S. Gordon}, + Date-Added = {2013-12-31 05:31:14 +0000}, + Date-Modified = {2013-12-31 05:31:19 +0000}, + Journal = JPCA, + Month = {Aug}, + Pages = {10267--10273}, + Title = {Methanol-water mixtures: a microsolvation study using the effective fragment potential method.}, + Volume = {110}, + Year = {2006}} + +@article{Han12, + Author = {Hands, Michael D. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:03 +0000}, + Date-Modified = {2013-12-31 05:31:09 +0000}, + Journal = JPCB, + Month = {Mar}, + Pages = {2775--2786}, + Title = {Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures.}, + Volume = {116}, + Year = {2012}} + +@article{Gho10, + Author = {Debashree Ghosh and Dmytro Kosenkov and Vitalii Vanovschi and Christopher F Williams and John M Herbert and Mark S Gordon and Michael W Schmidt and Lyudmila V Slipchenko and Anna I Krylov}, + Date-Added = {2013-12-31 05:30:04 +0000}, + Date-Modified = {2013-12-31 05:30:09 +0000}, + Journal = JPCA, + Month = {Dec}, + Pages = {12739--12754}, + Title = {Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.}, + Volume = {114}, + Year = {2010}} + +@article{Sli09a, + Author = {Lyudmila V Slipchenko and Mark S Gordon}, + Date-Added = {2013-12-31 05:29:50 +0000}, + Date-Modified = {2013-12-31 05:29:56 +0000}, + Journal = JPCA, + Month = {Mar}, + Pages = {2092--2102}, + Title = {Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.}, + Volume = {113}, + Year = {2009}} + +@article{Smi08, + Author = {Toni Smith and Lyudmila V. Slipchenko and Mark S. Gordon}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:35 +0000}, + Journal = JPCA, + Month = {Jun}, + Pages = {5286--5294}, + Title = {Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.}, + Volume = {112}, + Year = {2008}} + +@article{Smi11a, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:32 +0000}, + Journal = JPCA, + Month = {Oct}, + Pages = {11269--11276}, + Title = {Effective fragment potential study of the interaction of DNA bases.}, + Volume = {115}, + Year = {2011}} + +@article{Smi11b, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:29 +0000}, + Journal = JPCA, + Month = {May}, + Pages = {4598--4609}, + Title = {Benzene-pyridine interactions predicted by the effective fragment potential method.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06a, + Author = {Adamovic, I. and Li, H. and Lamm, M. H. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:28:53 +0000}, + Date-Modified = {2013-12-31 05:28:58 +0000}, + Journal = JPCA, + Month = {Jan}, + Pages = {519--525}, + Title = {Modeling styrene-styrene interactions.}, + Volume = {110}, + Year = {2006}} + +@article{Kal13, + Author = {Kaliman, Ilya A. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:23 +0000}, + Date-Modified = {2013-12-31 05:26:23 +0000}, + Journal = JCC, + Month = {Oct}, + Pages = {2284--2292}, + Title = {LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.}, + Volume = {34}, + Year = {2013}} + +@article{Gho13, + Author = {Ghosh, Debashree and Kosenkov, Dmytro and Vanovschi, Vitalii and Flick, Joanna and Kaliman, Ilya and Shao, Yihan and Gilbert, Andrew T B. and Krylov, Anna I. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:17 +0000}, + Date-Modified = {2013-12-31 05:26:17 +0000}, + Journal = JCC, + Month = {May}, + Pages = {1060--1070}, + Title = {Effective fragment potential method in Q-CHEM: a guide for users and developers.}, + Volume = {34}, + Year = {2013}} + +@article{Gor13, + Author = {Gordon, Mark S. and Smith, Quentin A. and Xu, Peng and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:03 +0000}, + Date-Modified = {2013-12-31 05:26:03 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {553--578}, + Title = {Accurate first principles model potentials for intermolecular interactions.}, + Volume = {64}, + Year = {2013}} + +@article{Sli07, + Author = {Slipchenko, L. V. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:25:44 +0000}, + Date-Modified = {2013-12-31 05:27:04 +0000}, + Journal = JCC, + Month = {Jan}, + Pages = {276--291}, + Title = {Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.}, + Volume = {28}, + Year = {2007}} + +@article{Gor01c, + Author = {Gordon, M. S. and Freitag, M.A. and Bandyopadhyay, P. and Jensen, J.H. and Kairys, V. and Stevenss, W. J.}, + Date-Added = {2013-12-31 05:25:11 +0000}, + Date-Modified = {2013-12-31 05:26:57 +0000}, + Journal = {J. Phys. Chem. A}, + Keywords = {QMMM,EFP}, + Pages = {293--307}, + Title = {The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry}, + Volume = {105}, + Year = {2001}} + +@article{QChem, + Author = {Shao, Y. and Fusti-Molnar, L. and Jung, Y. and Kussmann, J. and Ochsenfeld, C. and Brown, S. T. and Gilbert, A. T. B. and Slipchenko, L. V. and Levchenko, S. V. and O'Neill, D. P. and Distasio Jr., R. A. and Lochan, R. C. and Wang, T. and Beran, G. J. O. and Besley, N. A. and Herbert, J. M. and Lin, C. Y. and Van Voorhis, T. and Chien, S. H. and Sodt, A. and Steele, R. P. and Rassolov, V. A. and Maslen, P. E. and Korambath, P. P. and Adamson, R. D. and Austin, B. and Baker, J. and Byrd, E. F. C. and Dachsel, H. and Doerksen, R. J. and Dreuw, A. and Dunietz, B. D. and Dutoi, A. D. and Furlani, T. R. and Gwaltney, S. R. and Heyden, A. and Hirata, S. and Hsu, C.-P. and Kedziora, G. and Khalliulin, R. Z. and Klunzinger, P. and Lee, A. M. and Lee, M. S. and Liang, W. and Lotan, I. and Nair, N. and Peters, B. and Proynov, E. I. and Pieniazek, P. A. and Rhee, Y. M. and Ritchie, J. and Rosta, E. and Sherrill, C. D. and Simmonett, A. C. and Subotnik, J. E. and Woodcock III, H. L. and Zhang, W. and Bell, A. T. and Chakraborty, A. K. and Chipman, D. M. and Keil, F. J. and Warshel, A. and Hehre, W. J. and Schaefer III, H. F. and Kong , J. and Krylov, A. I. and Gill, P. M. W. and Head-Gordon, M.}, + Date-Added = {2013-12-31 05:21:17 +0000}, + Date-Modified = {2013-12-31 05:42:41 +0000}, + Journal = PCCP, + Pages = {3172--3191}, + Title = {Advances in methods and algorithms in a modern quantum chemistry program package}, + Volume = {8}, + Year = {2006}} + +@article{Ryc77, + Author = {Ryckaert, J.-P. and Ciccotti, G. and Berendsen, H. J.}, + Date-Added = {2013-12-31 05:16:04 +0000}, + Date-Modified = {2013-12-31 05:19:29 +0000}, + Journal = {J. Comput. Phys.}, + Keywords = {SHAKE algorithm}, + Pages = {327--341}, + Title = {Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes}, + Volume = {23}, + Year = {1977}} + +@article{Ess95, + Author = {Essmann, U. and Perera, L. and Berkowitz, M. L. and Darden, T. and Lee, H. and Pedersen, L. G.}, + Date-Added = {2013-12-31 05:12:10 +0000}, + Date-Modified = {2013-12-31 05:12:31 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {8577--8593}, + Title = {A smooth particle mesh Ewald method}, + Volume = {103}, + Year = {1995}} + +@article{Dar93, + Author = {Darden, T. and York, D. and Pedersen, L.}, + Date-Added = {2013-12-31 05:11:21 +0000}, + Date-Modified = {2013-12-31 05:12:04 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {10089--10092}, + Title = {Particle mesh Ewald: An Nâ‹…log(N) method for Ewald sums in large systems}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-ctc-siwar-2, + Date-Added = {2013-12-31 05:02:50 +0000}, + Date-Modified = {2013-12-31 06:21:12 +0000}, + Note = {For the records, we also carried our the same gas-phase procedure for dye {\bfseries 2} and obtained an average transition energy of 3.48 eV.}} + +@article{Son11, + Author = {Song, K.C. and Livanec, P.W. and Klauda, J.B. and Kuczera, K. and Dunn, R.C. and Im, W.}, + Date-Added = {2013-12-31 04:59:35 +0000}, + Date-Modified = {2013-12-31 04:59:35 +0000}, + Journal = JPCB, + Number = {19}, + Pages = {6157}, + Title = {Orientation of Fluorescent Lipid Analog BODIPY-PC to Probe Lipid Membrane Properties: Insights from Molecular Dynamics Simulations}, + Volume = {115}, + Year = {2011}} + +@article{Mac98a, + Author = {MacKerell Jr., A.D. and Bashford, D. and Bellott, M. and Dunbrack, R.L. and Evanseck, J.D. and Field, M.J. and Fischer, S. and Gao, J. and Guo, H. and Ha, S. and Joseph-McCarthy, D. and Kuchnir, L. and Kuczera, K. and Lau, F.T.K. and Mattos, C. and Michnick, S. and Ngo, T. and Nguyen, D.T. and Prodhom, B. and Reiher, W.E. and Roux, B. and Schlenkrich, M. and Smith, J.C. and Stote, R. and Straub, J. and Watanabe, M. and Wiorkiewicz-Kuczera, J. and Yin, D. and Karplus, M.}, + Date-Added = {2013-12-31 04:59:25 +0000}, + Date-Modified = {2013-12-31 05:05:26 +0000}, + Journal = JPCB, + Pages = {3586--3616}, + Title = {All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins}, + Volume = {102}, + Year = {1998}} + +@article{Pri10, + Author = {Pritchard, Benjamin and Autschbach, Jochen}, + Date-Added = {2013-12-28 14:36:58 +0000}, + Date-Modified = {2013-12-28 14:37:01 +0000}, + Doi = {10.1002/cphc.201000054}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {camphorquinone, circular dichroism, density functional calculations, hydrindanone, luminescence}, + Number = {11}, + Pages = {2409--2415}, + Publisher = {WILEY-VCH Verlag}, + Title = {Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone}, + Url = {http://dx.doi.org/10.1002/cphc.201000054}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000054}} + +@article{Mur13, + Author = {Murugan, N Arul and Apostolov, Rossen and Rinkevicius, Zilvinas and Kongsted, Jacob and Lindahl, Erik and Agren, Hans}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Pages = {13590--13597}, + Title = {Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane.}, + Volume = {135}, + Year = {2013}} + +@article{Eri12, + Author = {Eriksen, Janus J. and Sauer, Stephan P A. and Mikkelsen, Kurt V. and Jensen, Hans J Aa and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = JCC, + Pages = {2012--2022}, + Title = {On the importance of excited state dynamic response electron correlation in polarizable embedding methods.}, + Volume = {33}, + Year = {2012}} + +@article{Ste11b, + Author = {Steindal, Arnfinn Hykkerud and Ruud, Kenneth and Frediani, Luca and Aidas, Kestutis and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:44 +0000}, + Journal = JPCB, + Pages = {3027--3037}, + Title = {Excitation energies in solution: the fully polarizable QM/MM/PCM method.}, + Volume = {115}, + Year = {2011}} + +@article{Heg79, + Abstract = { A computational approach to the direct configuration interaction method is described. The method is formulated using the calculus of the generators of the unitary group. The simple structure of the generator matrices within the harmonic excitation level scheme is exploited to give a computational method that is competitive with traditional approaches. A new scheme for basis set truncation in the case of partial configuration interaction is devised employing orbital populations. It is also shown that the block structure of the generator matrices leads to the definition of a new order parameter for perturbation methods which is both effective and convenient. }, + Author = {Hegarty, Dermot and Robb, Michael A.}, + Date-Added = {2013-12-19 08:11:25 +0000}, + Date-Modified = {2017-11-02 17:25:30 +0000}, + Doi = {10.1080/00268977900102871}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268977900102871}, + Journal = {Mol. Phys.}, + Number = {6}, + Pages = {1795-1812}, + Title = {Application of Unitary Group Methods to Configuration Interaction Calculations}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Volume = {38}, + Year = {1979}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268977900102871}} + +@unpublished{zzz-tdrev-3, + Date-Added = {2013-12-19 08:05:42 +0000}, + Date-Modified = {2013-12-19 08:05:42 +0000}, + Note = {Exception exists as the Killer Red FP which is capable of killing cells upon exposure to light and in presence of oxygen.}} + +@article{Val10a, + Author = {Vallverdu, G. and Demachy , I. and M{\'e}rola, F. and Pasquier, H. and Ridard, J. and L{\'e}vy, B.}, + Date-Added = {2013-12-18 20:46:01 +0000}, + Date-Modified = {2013-12-18 20:46:01 +0000}, + Journal = {Proteins}, + Keywords = {ECFP; Cerulean}, + Pages = {1040 - 1054}, + Title = {Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations}, + Volume = {78}, + Year = {2010}} + +@article{Nem06, + Author = {Nemukhin, A. V. and Topol, I. A. and Burt, S. K}, + Date-Added = {2013-12-18 20:44:48 +0000}, + Date-Modified = {2013-12-18 20:44:48 +0000}, + Journal = JCTC, + Keywords = {asFP;Chromophore; DFT}, + Pages = {292--299}, + Title = {Electronic Excitations of the Chromophore from the Fluorescent Protein asFP595 in Solutions}, + Volume = {2}, + Year = {2006}} + +@article{Alt09, + Author = {Altun, A. and Yokoyama, S. and Morokuma, K.}, + Date-Added = {2013-12-18 20:41:36 +0000}, + Date-Modified = {2013-12-18 20:42:08 +0000}, + Doi = {10.1021/jp807172h}, + Journal = JPCB, + Pages = {16883--16890}, + Title = {Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab Initio Quantum Mechanics/Molecular Mechanics Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Volume = {112}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807172h}} + +@article{Chu10, + __Markedentry = {[laurent-a:]}, + Abstract = {Unique heme-containing tryptophan 2,3-dioxygenase (TDO) and indoleamine + 2,3-dioxygenase (IDO) catalyze oxidative cleavage of the pyrrole + ring of L-tryptophan (Trp). Although these two heme dioxygenases + were discovered more than 40 years ago, their reaction mechanisms + were still poorly understood. Encouraged by recent X-ray crystal + structures, new mechanistic pathways were proposed. We performed + ONIOM(B3LYP:Amber) calculations with explicit consideration of the + protein environment to study various possible reaction mechanisms + for bacterial TDO. The ONIOM calculations do not support the proposed + mechanisms (via either formation of the dioxetane intermediate or + Criegee-type rearrangement); a mechanism that is exceptional in the + hemes emerges. It starts with (1) direct radical addition of a ferric-superoxide + intermediate with C2 of the indole of Trp, followed by (2) ring-closure + via homolytic O-O cleavage to give epoxide and ferryl-oxo (Cpd II) + intermediates, (3) acid-catalyzed regiospecific ring-opening of the + epoxide, (4) oxo-attack, and (5) finally C-C bond cleavage concerted + with back proton transfer. The involvement of dual oxidants, ferric-superoxide + and ferryl-oxo (Cpd II) intermediates, is proposed to be responsible + for the dioxygenase reactivity in bacterial TDO. In particular, the + not-well-recognized ferric-superoxide porphyrin intermediate is found + to be capable of reacting with pi-systems via direct radical addition, + an uncommon dioxygen activation in the hemes. The comparison between + Xanthomonas campestris TDO and some heme as well non-heme oxygenases + is also discussed.}, + Author = {Chung, Lung Wa and Li, Xin and Sugimoto, Hiroshi and Shiro, Yoshitsugu and Morokuma, Keiji}, + Date-Added = {2013-12-18 20:41:17 +0000}, + Date-Modified = {2013-12-18 20:41:27 +0000}, + Doi = {10.1021/ja103530v}, + Institution = {Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Carrier Proteins, chemistry/metabolism; Catalysis; Computer Simulation; Crystallography, X-Ray; Ferrous Compounds, chemistry; Hemeproteins, chemistry/metabolism; Indoleamine-Pyrrole 2,3,-Dioxygenase, chemistry/metabolism; Models, Molecular; Molecular Structure; Oxidation-Reduction; Tryptophan Oxygenase, chemistry/metabolism; Tryptophan, chemistry; Xanthomonas campestris, enzymology}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {34}, + Pages = {11993--12005}, + Pmid = {20698527}, + Title = {ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants.}, + Url = {http://dx.doi.org/10.1021/ja103530v}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja103530v}} + +@article{Sli10, + Abstract = {A hybrid quantum mechanics/molecular mechanics (QM/MM) method for + the electronic excited states has been developed. The equation-of-motion + coupled cluster with single and double excitations method (EOM-CCSD) + is used for the QM region, while the effective fragment potential + (EFP) method describes a MM part. The EFP method overcomes the most + significant limitation of QM/MM by replacing empirical MM interactions + and QM/MM coupling by parameter-free first-principles-based ones, + while retaining the computational efficiency of QM/MM. The developed + QM/MM scheme involves quantum-mechanical coupling of the electrostatic + and polarization terms in the QM/MM Hamiltonian and allows accurate + calculation of the electronic excited states of chromophores in various + environments. Applications to the water complexes of formaldehyde + and p-nitroaniline show that the orbital relaxation of the solute + in the electric field of the solvent provides the majority of the + solvatochromic effect, and the response of the polarizable environment + to the density of the specific electronic state is much smaller in + magnitude.}, + Author = {Lyudmila V Slipchenko}, + Date-Added = {2013-12-18 20:41:04 +0000}, + Date-Modified = {2013-12-31 05:27:25 +0000}, + Doi = {10.1021/jp101797a}, + Institution = {Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. lslipchenko@purdue.edu}, + Journal = JPCA, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Owner = {adele}, + Pages = {8824--8830}, + Pmid = {20504011}, + Timestamp = {2011.11.09}, + Title = {Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp101797a}} + +@article{Sch11, + Abstract = {Rhodopsin (Rh) and bathorhodopsin (bathoRh) quantum-mechanics/molecular-mechanics + models based on ab initio multiconfigurational wave functions are + employed to look at the light induced Ï€-bond breaking and reconstitution + occurring during the Rh → bathoRh and bathoRh → Rh isomerizations. + More specifically, semiclassical trajectory computations are used + to compare the excited (S(1)) and ground (S(0)) state dynamics characterizing + the opposite steps of the Rh/bathoRh photochromic cycle during the + first 200 fs following photoexcitation. We show that the information + contained in these data provide an unprecedented insight into the + sub-picosecond Ï€-bond reconstitution process which is at the basis + of the reactivity of the protein embedded 11-cis and all-trans retinal + chromophores. More specifically, the data point to the phase and + amplitude of the skeletal bond length alternation stretching mode + as the key factor switching the chromophore to a bonding state. It + is also confirmed/found that the phase and amplitude of the hydrogen-out-of-plane + mode controls the stereochemical outcome of the forward and reverse + photoisomerizations.}, + Author = {Schapiro, Igor and Ryazantsev, Mikhail Nikolaevich and Frutos, Luis Manuel and Ferr\' e, Nicolas and Lindh, Roland and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:42 +0000}, + Date-Modified = {2013-12-18 20:40:53 +0000}, + Doi = {10.1021/ja1056196}, + Institution = {Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403, United States.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Electrons; Isomerism; Light; Photochemical Processes; Protein Conformation; Quantum Theory; Rhodopsin, chemistry/radiation effects}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {10}, + Pages = {3354--3364}, + Pmid = {21341699}, + Title = {The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.}, + Url = {http://dx.doi.org/10.1021/ja1056196}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja1056196}} + +@article{Hui13, + Author = {Huix-Rotllant, Miquel and Filatov, Michael and Gozem, Samer and Schapiro, Igor and Olivucci, Massimo and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:40:31 +0000}, + Date-Modified = {2013-12-18 20:40:31 +0000}, + Journal = JCTC, + Number = {9}, + Pages = {3917--3932}, + Publisher = {ACS Publications}, + Title = {Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model}, + Volume = {9}, + Year = {2013}} + +@article{Mel12, + Abstract = {We look at the possibility to compute and understand the color change + occurring upon mutation of a photochromic protein. Accordingly, ab + initio multiconfigurational quantum chemical methods are used to + construct basic quantum-mechanics/molecular-mechanics (QM/MM) models + for a small mutant library of the sensory rhodopsin of Anabaena (Nostoc) + sp. PCC7120 cyanobacterium. Together with the wild-type forms, a + set of 26 absorption maxima spanning a ca. 80 nm range is obtained. + We show that these models can be used to capture the electrostatic + change controlling the computed color variation and the change in + the ionization of specific side chains.}, + Author = {Melaccio, Federico and Ferr\'e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:16 +0000}, + Date-Modified = {2013-12-18 20:40:22 +0000}, + Doi = {10.1039/c2cp40940b}, + Institution = {Universit{\`a} di Siena, Dipartimento di Chimica, via A. De Gasperi 2, I-53100, Siena, Italy.}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Anabaena, chemistry; Color; Models, Molecular; Molecular Structure; Mutation; Quantum Theory; Rhodopsin, chemistry/genetics; Static Electricity}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12485--12495}, + Pmid = {22699180}, + Title = {Quantum chemical modeling of rhodopsin mutants displaying switchable colors.}, + Url = {http://dx.doi.org/10.1039/c2cp40940b}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40940b}} + +@article{Goz12, + Abstract = {Spontaneous electrical signals in the retina's photoreceptors impose + a limit on visual sensitivity. Their origin is attributed to a thermal, + rather than photochemical, activation of the transduction cascade. + Although the mechanism of such a process is under debate, the observation + of a relationship between the maximum absorption wavelength (λ(max)) + and the thermal activation kinetic constant (k) of different visual + pigments (the Barlow correlation) indicates that the thermal and + photochemical activations are related. Here we show that a quantum + chemical model of the bovine rod pigment provides a molecular-level + understanding of the Barlow correlation. The transition state mediating + thermal activation has the same electronic structure as the photoreceptor + excited state, thus creating a direct link between λ(max) and k. + Such a link appears to be the manifestation of intrinsic chromophore + features associated with the existence of a conical intersection + between its ground and excited states.}, + Author = {Gozem, Samer and Schapiro, Igor and Ferr\' e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:11 +0000}, + Date-Modified = {2013-12-18 20:40:11 +0000}, + Doi = {10.1126/science.1220461}, + Institution = {Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403, USA.}, + Journal = {Science}, + Keywords = {Animals; Cattle; Isomerism; Kinetics; Models, Chemical; Photochemical Processes; Quantum Theory; Retinal Rod Photoreceptor Cells, chemistry/physiology; Rhodopsin, chemistry/physiology; Rod Opsins, chemistry/physiology; Schiff Bases; Temperature; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {6099}, + Pages = {1225--1228}, + Pii = {337/6099/1225}, + Pmid = {22955833}, + Title = {The molecular mechanism of thermal noise in rod photoreceptors.}, + Url = {http://dx.doi.org/10.1126/science.1220461}, + Volume = {337}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1126/science.1220461}} + +@article{Oli08, + Author = {Massimo Olivucci and Fabrizio Santoro}, + Date-Added = {2013-12-18 20:39:57 +0000}, + Date-Modified = {2014-05-20 11:51:07 +0000}, + Doi = {10.1002/anie.200800898}, + Institution = {Dipartimento di Chimica dell'Universit{\`a} di Siena via A. Moro 2, 53100 Siena, Italy. molivuc@bgnet.bgsu.edu}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {34}, + Owner = {adele}, + Pages = {6322--6325}, + Pmid = {18680114}, + Timestamp = {2009.07.09}, + Title = {Chemical selectivity through control of excited-state dynamics.}, + Url = {http://dx.doi.org/10.1002/anie.200800898}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800898}} + +@article{Str08, + Author = {Strambi, A. and Coto, P.B. and Frutos, L.M. and Ferr\'e, N. and Olivucci, M.}, + Date-Added = {2013-12-18 20:39:50 +0000}, + Date-Modified = {2013-12-18 20:39:50 +0000}, + Journal = JACS, + Keywords = {Rhodopsin}, + Number = {11}, + Pages = {3382--3388}, + Title = {Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin}, + Volume = {130}, + Year = {2008}} + +@article{Nav13, + Abstract = {A usual strategy in both experimental and theoretical studies on bio- + and chemiluminescence is to analyze the fluorescent properties of + the bio- and chemiluminescence reaction product. Recent findings + in a coelenteramide and Cypridina oxyluciferin model raise a concern + on the validity of this procedure, showing that the light emitters + in each of these luminescent processes might differ. Here, the thermal + decomposition path of the firefly dioxetanone and the light emission + states of the Firefly oxyluciferin responsible for the bio-, chemiluminescence, + and fluorescence of the molecule are characterized using ab initio + quantum chemistry and hybrid quantum chemistry/molecular mechanics + methods to determine if the scenario found in the coelenteramide + and Cypridina oxyluciferin study does also apply to the Firefly bioluminescent + systems. The results point out to a unique emission state in the + bio-, chemiluminescence, and fluorescence phenomena of the Firefly + oxyluciferin and, therefore, using fluorescence properties of this + system is reasonable.}, + Author = {Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Yue, Ling and Liu, Ya-Jun and Ferr\'e, Nicolas and Lindh, Roland}, + Date-Added = {2013-12-18 20:39:10 +0000}, + Date-Modified = {2013-12-18 20:39:10 +0000}, + Doi = {10.1111/php.12007}, + Institution = {Molecular Science Institute School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa. isabelle.navizet@wits.ac.za}, + Journal = {Photochem Photobiol}, + Keywords = {Animals; Benzeneacetamides, chemistry; Fireflies, chemistry; Firefly Luciferin, chemistry; Fluorescence; Heterocyclic Compounds, 1-Ring, chemistry; Indoles, chemistry; Light; Luminescence; Models, Molecular; Molecular Structure; Pyrazines, chemistry; Quantum Theory; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {2}, + Pages = {319--325}, + Pmid = {23057607}, + Title = {Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?}, + Url = {http://dx.doi.org/10.1111/php.12007}, + Volume = {89}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/php.12007}} + +@article{Che12c, + Author = {Chen, Shu-Feng and Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Lindh, Roland and Liu, Ya-Jun and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:59 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2796--2807}, + Publisher = {ACS Publications}, + Title = {Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study}, + Volume = {8}, + Year = {2012}} + +@article{Che13a, + Abstract = {Aequorea victoria is a type of jellyfish that is known by its famous + protein, green fluorescent protein (GFP), which has been widely used + as a probe in many fields. Aequorea has another important protein, + aequorin, which is one of the members of the EF-hand calcium-binding + protein family. Aequorin has been used for intracellular calcium + measurements for three decades, but its bioluminescence mechanism + remains largely unknown. One of the important reasons is the lack + of clear and reliable knowledge about the light emitters, which are + complex. Several neutral and anionic forms exist in chemiexcited, + bioluminescent, and fluorescent states and are connected with the + H-bond network of the binding cavity in the protein. We first theoretically + investigated aequorin chemiluminescence, bioluminescence, and fluorescence + in real proteins by performing hybrid quantum mechanics and molecular + mechanics methods combined with a molecular dynamics method. For + the first time, this study reported the origin and clear differences + in the chemiluminescence, bioluminescence and fluorescence of aequorin, + which is important for understanding the bioluminescence not only + of jellyfish, but also of many other marine organisms (that have + the same coelenterazine caved in different coelenterazine-type luciferases).}, + Author = {Chen, Shu-Feng and Ferr\'e, Nicolas and Liu, Ya-Jun}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:57 +0000}, + Doi = {10.1002/chem.201300678}, + Institution = {Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, 100875, PR China.}, + Journal = {Chem. Eur. J.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {26}, + Pages = {8466--8472}, + Pmid = {23670851}, + Title = {QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms.}, + Url = {http://dx.doi.org/10.1002/chem.201300678}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300678}} + +@article{Ans12, + Author = {Ansbacher, Tamar and Srivastava, Hemant Kumar and Stein, Tamar and Baer, Roi and Merkx, Maarten and Shurki, Avital}, + Date-Added = {2013-12-18 20:29:16 +0000}, + Date-Modified = {2013-12-18 20:29:16 +0000}, + Journal = {Physical Chemistry Chemical Physics}, + Number = {12}, + Pages = {4109--4117}, + Publisher = {Royal Society of Chemistry}, + Title = {Calculation of transition dipole moment in fluorescent proteins---towards efficient energy transfer}, + Volume = {14}, + Year = {2012}} + +@article{Cur13, + Abstract = {Structure-based calculations are combined with quantitative modeling + of spectra and energy transfer dynamics to detemine the energy transfer + scheme of the PE545 principal light-harvesting antenna of the cryptomonad + Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular + mechanics (QM/MM) method that allows us to account for pigment-protein + interactions at atomic detail in site energies, transition dipole + moments, and electronic couplings. In addition, conformational flexibility + of the pigment-protein complex is accounted for through molecular + dynamics (MD) simulations. We find that conformational disorder largely + smoothes the large energetic differences predicted from the crystal + structure between the pseudosymmetric pairs PEB50/61C-PEB50/61D and + PEB82C-PEB82D. Moreover, we find that, in contrast to chlorophyll-based + photosynthetic complexes, pigment composition and conformation play + a major role in defining the energy ladder in the PE545 complex, + rather than specific pigment-protein interactions. This is explained + by the remarkable conformational flexibility of the eight bilin pigments + in PE545, characterized by a quasi-linear arrangement of four pyrrole + units. The MD-QM/MM site energies allow us to reproduce the main + features of the spectra, and minor adjustments of the energies of + the three red-most pigments DBV19A, DBV19B, and PEB82D allow us to + model the spectra of PE545 with a similar quality compared to our + original model (model E from Novoderezhkin et al. Biophys. J.2010, + 99, 344), which was extracted from the spectral and kinetic fit. + Moreover, the fit of the transient absorption kinetics is even better + in the new structure-based model. The largest difference between + our previous and present results is that the MD-QM/MM calculations + predict a much smaller gap between the PEB50/61C and PEB50/61D sites, + in better accord with chemical intuition. We conclude that the current + adjusted MD-QM/MM energies are more reliable in order to explore + the spectral properties and energy transfer dynamics in the PE545 + complex.}, + Author = {Curutchet, Carles and Novoderezhkin, Vladimir I. and Kongsted, Jacob and Mu{\~n}oz-Losa, Aurora and {van Grondelle}, Rienk and Scholes, Gregory D. and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:11 +0000}, + Date-Modified = {2016-10-08 17:33:03 +0000}, + Doi = {10.1021/jp305033d}, + Institution = {Departament de Fisicoqu{\'\i}mica, Facultat de Farm{\`a}cia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain. carles.curutchet@ub.edu}, + Journal = {J. Phys. Chem. B}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {4263--4273}, + Pmid = {22992117}, + Title = {Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation.}, + Url = {http://dx.doi.org/10.1021/jp305033d}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp305033d}} + +@article{Ang13, + Abstract = {Metal nanoparticles (MNPs) can have a dramatic effect on the electronic + energy transfer (EET) between donor and acceptor molecular dyes. + In addition, such an effect can be modulated by the presence of a + solvent. Here we present a novel multiscale QM/continuum approach + which can both treat MNP-solvent-mediated EET and take into account + the effects of the MNPs in all the photophysical processes into play + (absorption and emission), including the competitive energy transfer + from the molecular systems to the metal. By applying such a unified + theoretical framework, we show that the excitonic interactions in + stacked dimers are generally reduced by the presence of MNPs. In + contrast, for setups in which the two transferring moieties are separated + by the MNPs, the presence of the metal results in a direct enhancement + of the coupling but, when the competing process of quenching by the + MNP is also considered, the final effect is almost invariably a reduction + of the efficiency of the EET process. Only for particular donor-MNP-acceptor + setups, the model shows that waveguide-like behavior can be obtained, + in these cases the excitation energy of the donor can be transferred + to the acceptor over distances much longer than those allowed by + the conventional F{\"o}rster mechanism.}, + Author = {Angioni, Ambra and Corni, Stefano and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:01 +0000}, + Date-Modified = {2013-12-18 20:29:01 +0000}, + Doi = {10.1039/c2cp44010e}, + Institution = {Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Risorgimento 35, 56126 Pisa, Italy.}, + Journal = {Phys Chem Chem Phys}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {9}, + Pages = {3294--3303}, + Pmid = {23361439}, + Title = {Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation.}, + Url = {http://dx.doi.org/10.1039/c2cp44010e}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp44010e}} + +@article{Spe11, + Abstract = {We provide a critical examination of two different methods for generating + a donor-acceptor electronic coupling trajectory from a molecular + dynamics (MD) trajectory and three methods for sampling that coupling + trajectory, allowing the modeling of experimental observables directly + from the MD simulation. In the first coupling method we perform a + single quantum-mechanical (QM) calculation to characterize the excited + state behavior, specifically the transition dipole moment, of the + fluorescent probe, which is then mapped onto the configuration space + sampled by MD. We then utilize these transition dipoles within the + ideal dipole approximation (IDA) to determine the electronic coupling + between the probes that mediates the transfer of energy. In the second + method we perform a QM calculation on each snapshot and use the complete + transition densities to calculate the electronic coupling without + need for the IDA. The resulting coupling trajectories are then sampled + using three methods ranging from an independent sampling of each + trajectory point (the independent snapshot method) to a Markov chain + treatment that accounts for the dynamics of the coupling in determining + effective rates. The results show that the IDA significantly overestimates + the energy transfer rate (by a factor of 2.6) during the portions + of the trajectory in which the probes are close to each other. Comparison + of the sampling methods shows that the Markov chain approach yields + more realistic observables at both high and low FRET efficiencies. + Differences between the three sampling methods are discussed in terms + of the different mechanisms for averaging over structural dynamics + in the system. Convergence of the Markov chain method is carefully + examined. Together, the methods for estimating coupling and for sampling + the coupling provide a mechanism for directly connecting the structural + dynamics modeled by MD with fluorescence observables determined through + FRET experiments.}, + Author = {Speelman, Amy L. and Mu{\~n}oz-Losa, Aurora and Hinkle, Katie L. and VanBeek, Darren B. and Mennucci, Benedetta and Krueger, Brent P.}, + Date-Added = {2013-12-18 20:28:40 +0000}, + Date-Modified = {2013-12-18 20:28:40 +0000}, + Doi = {10.1021/jp1095344}, + Institution = {Department of Chemistry, Hope College, Holland, Michigan 49423, United States.}, + Journal = JPCA, + Keywords = {Fluorescence; Fluorescent Dyes, chemistry; Models, Chemical; Models, Molecular; Molecular Dynamics Simulation; Muramidase, chemistry/metabolism; Quantum Theory}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {3997--4008}, + Pmid = {21417498}, + Title = {Using molecular dynamics and quantum mechanics calculations to model fluorescence observables.}, + Url = {http://dx.doi.org/10.1021/jp1095344}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp1095344}} + +@article{Hoe11, + Abstract = {F{\"o}rster Resonance Energy Transfer (FRET) experiments probe molecular + distances via distance dependent energy transfer from an excited + donor dye to an acceptor dye. Single molecule experiments not only + probe average distances, but also distance distributions or even + fluctuations, and thus provide a powerful tool to study biomolecular + structure and dynamics. However, the measured energy transfer efficiency + depends not only on the distance between the dyes, but also on their + mutual orientation, which is typically inaccessible to experiments. + Thus, assumptions on the orientation distributions and averages are + usually made, limiting the accuracy of the distance distributions + extracted from FRET experiments. Here, we demonstrate that by combining + single molecule FRET experiments with the mutual dye orientation + statistics obtained from Molecular Dynamics (MD) simulations, improved + estimates of distances and distributions are obtained. From the simulated + time-dependent mutual orientations, FRET efficiencies are calculated + and the full statistics of individual photon absorption, energy transfer, + and photon emission events is obtained from subsequent Monte Carlo + (MC) simulations of the FRET kinetics. All recorded emission events + are collected to bursts from which efficiency distributions are calculated + in close resemblance to the actual FRET experiment, taking shot noise + fully into account. Using polyproline chains with attached Alexa + 488 and Alexa 594 dyes as a test system, we demonstrate the feasibility + of this approach by direct comparison to experimental data. We identified + cis-isomers and different static local environments as sources of + the experimentally observed heterogeneity. Reconstructions of distance + distributions from experimental data at different levels of theory + demonstrate how the respective underlying assumptions and approximations + affect the obtained accuracy. Our results show that dye fluctuations + obtained from MD simulations, combined with MC single photon kinetics, + provide a versatile tool to improve the accuracy of distance distributions + that can be extracted from measured single molecule FRET efficiencies.}, + Author = {Martin Hoefling and Nicola Lima and Dominik Haenni and Claus A M Seidel and Benjamin Schuler and Helmut Grubm{\"u}ller}, + Date-Added = {2013-12-18 20:28:31 +0000}, + Date-Modified = {2013-12-18 20:28:31 +0000}, + Doi = {10.1371/journal.pone.0019791}, + Institution = {Theoretical and Computational Biophysics Department, Max Planck Institute for Biophysical Chemistry, G{\"o}ttingen, Germany.}, + Journal = {PLoS One}, + Keywords = {Coloring Agents, chemistry; Energy Transfer; Fluorescence Resonance Energy Transfer, methods; Molecular Structure; Monte Carlo Method; Peptides, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {5}, + Owner = {adele}, + Pages = {e19791}, + Pii = {PONE-D-11-01089}, + Pmid = {21629703}, + Timestamp = {2011.10.25}, + Title = {Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach.}, + Url = {http://dx.doi.org/10.1371/journal.pone.0019791}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1371/journal.pone.0019791}} + +@article{Bee07, + Author = {VanBeek, D.B. and Zwier, M.C. and Shorb, J.M. and Krueger, B.P.}, + Date-Added = {2013-12-18 20:27:17 +0000}, + Date-Modified = {2013-12-18 20:27:30 +0000}, + Journal = {Biophys. J.}, + Number = {12}, + Pages = {4168--4178}, + Publisher = {Elsevier}, + Title = {Fretting about FRET: correlation between [kappa] and R}, + Volume = {92}, + Year = {2007}} + +@article{You14, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:47 +0000}, + Date-Modified = {2013-12-18 20:21:55 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Publisher = {Wiley Online Library}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2014}} + +@article{Hsu09, + Abstract = {The transport of charge via electrons and the transport of excitation + energy via excitons are two processes of fundamental importance in + diverse areas of research. Characterization of electron transfer + (ET) and excitation energy transfer (EET) rates are essential for + a full understanding of, for instance, biological systems (such as + respiration and photosynthesis) and opto-electronic devices (which + interconvert electric and light energy). In this Account, we examine + one of the parameters, the electronic coupling factor, for which + reliable values are critical in determining transfer rates. Although + ET and EET are different processes, many strategies for calculating + the couplings share common themes. We emphasize the similarities + in basic assumptions between the computational methods for the ET + and EET couplings, examine the differences, and summarize the properties, + advantages, and limits of the different computational methods. The + electronic coupling factor is an off-diagonal Hamiltonian matrix + element between the initial and final diabatic states in the transport + processes. ET coupling is essentially the interaction of the two + molecular orbitals (MOs) where the electron occupancy is changed. + Singlet excitation energy transfer (SEET), however, contains a Frster + dipole-dipole coupling as its most important constituent. Triplet + excitation energy transfer (TEET) involves an exchange of two electrons + of different spin and energy; thus, it is like an overlap interaction + of two pairs of MOs. Strategies for calculating ET and EET couplings + can be classified as (1) energy-gap-based approaches, (2) direct + calculation of the off-diagonal matrix elements, or (3) use of an + additional operator to describe the extent of charge or excitation + localization and to calculate the coupling value. Some of the difficulties + in calculating the couplings were recently resolved. Methods were + developed to remove the nondynamical correlation problem from the + highly precise coupled cluster models for ET coupling. It is now + possible to obtain reliable ET couplings from entry-level excited-state + Hamiltonians. A scheme to calculate the EET coupling in a general + class of systems, regardless of the contributing terms, was also + developed. In the past, empirically derived parameters were heavily + invoked in model description of charge and excitation energy drifts + in a solid-state device. Recent advances, including the methods described + in this Account, permit the first-principle quantum mechanical characterization + of one class of the parameters in such descriptions, enhancing the + predictive power and allowing a deeper understanding of the systems + involved.}, + Author = {Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:10 +0000}, + Date-Modified = {2013-12-18 20:21:10 +0000}, + Doi = {10.1021/ar800153f}, + Institution = {Institute of Chemistry, Academia Sinica, 128 Section 2 Academia Road, Nankang, Taipei 115, Taiwan. cherri@sinica.edu.tw}, + Journal = {Acc Chem Res}, + Keywords = {Algorithms; Electron Transport; Electrons; Energy Transfer; Solvents, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {4}, + Pages = {509--518}, + Pii = {10.1021/ar800153f}, + Pmid = {19215069}, + Title = {The electronic couplings in electron transfer and excitation energy transfer.}, + Url = {http://dx.doi.org/10.1021/ar800153f}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800153f}} + +@article{Sch05, + Author = {Schr{\"o}der, G.F. and Alexiev, U. and Grubm{\"u}ller, H.}, + Date-Added = {2013-12-18 20:20:34 +0000}, + Date-Modified = {2013-12-18 20:20:47 +0000}, + Journal = {Biophys. J.}, + Number = {6}, + Pages = {3757--3770}, + Publisher = {Elsevier}, + Title = {Simulation of fluorescence anisotropy experiments: probing protein dynamics}, + Volume = {89}, + Year = {2005}} + +@article{Tre97, + Author = {Tretiak, S. and Chernyak, V. and Mukamel, S.}, + Date-Added = {2013-12-18 20:19:31 +0000}, + Date-Modified = {2013-12-18 20:19:31 +0000}, + Journal = JACS, + Number = {47}, + Pages = {11408--11419}, + Title = {Two-dimensional real-space analysis of optical excitations in acceptor-substituted carotenoids}, + Volume = {119}, + Year = {1997}} + +@article{Kru98, + Author = {Krueger, B.P. and Scholes, G.D. and Fleming, G.R.}, + Date-Added = {2013-12-18 20:18:27 +0000}, + Date-Modified = {2013-12-18 20:18:47 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {27}, + Pages = {5378--5386}, + Publisher = {ACS Publications}, + Title = {Calculation of couplings and energy-transfer pathways between the pigments of LH2 by the ab initio transition density cube method}, + Volume = {102}, + Year = {1998}} + +@article{Fos60, + Author = {Foster, J. M. and Boys, S. F.}, + Date-Added = {2013-12-18 20:16:08 +0000}, + Date-Modified = {2013-12-18 20:16:08 +0000}, + Journal = {Rev. Mod. Phys.,}, + Keywords = {Localization BF}, + Pages = {300--}, + Volume = {32}, + Year = {1960}} + +@article{For48, + Author = {F{\"o}rster, T.}, + Date-Added = {2013-12-18 20:16:02 +0000}, + Date-Modified = {2013-12-18 20:16:02 +0000}, + Journal = {Annu. Phys.}, + Pages = {55--75}, + Volume = {2}, + Year = {1948}} + +@article{Tin05, + Author = {Tinnefeld ,P. and Sauer, M.}, + Date-Added = {2013-12-18 20:12:26 +0000}, + Date-Modified = {2013-12-18 20:12:26 +0000}, + Journal = ACIE, + Pages = {2642-- 2671}, + Title = {Branching Out of Single-Molecule Fluorescence Spectroscopy: Challenges for Chemistry and Influence on Biology}, + Volume = {44}, + Year = {2005}} + +@article{Cha13b, + Author = {Chantzis, Agisilaos and Very, Thibaut and Daniel, Chantal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 20:05:47 +0000}, + Date-Modified = {2013-12-18 20:06:42 +0000}, + Journal = CPL, + Pages = {133--137}, + Publisher = {Elsevier}, + Title = {Theoretical Evidence of Photo-Induced Charge Transfer from DNA to Intercalated Ruthenium (II) Organometallic Complexes}, + Volume = {578}, + Year = {2013}} + +@article{Loo07d, + Author = {Loos, P.-F. and Assfeld, X.}, + Date-Added = {2013-12-18 20:05:29 +0000}, + Date-Modified = {2013-12-18 20:05:29 +0000}, + Journal = {AIP Conf. Proc.}, + Pages = {308--315}, + Title = {Peptidic bond: LSCF +3,+5/MM}, + Volume = {963}, + Year = {2007}} + +@article{Bia11, + Abstract = {A Density Functional Theory (DFT) study of the absorbance and fluorescence + emission characteristics of the cyanine thiazole orange (TO) in solution + and when intercalated in DNA was carried out in combination with + spectrophotometric and spectrofluorometric experiments under different + conditions (temperature, concentration, solvent viscosity). T-jump + relaxation kinetics of the TO monomer-dimer conversion enabled the + thermodynamic parameters of this process to be evaluated. The overall + data collected provided information on the features of the "light-switch" + by the fluorescent TO and the comparison between experimental and + calculated photo-physical properties allowed us to explain and rationalize + both shifts and quenching/enhancing effects on fluorescence due to + solvation, dimerisation and intercalation in the DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Marini, Alberto and Mennucci, Benedetta and Secco, Fernando}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c1cp20812h}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35, 56126 Pisa, Italy.}, + Journal = PCCP, + Keywords = {Benzothiazoles, chemistry; DNA, chemistry; Intercalating Agents, chemistry; Light; Quantum Theory; Quinolines, chemistry; Solutions, chemistry; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jul}, + Number = {27}, + Pages = {12595--12602}, + Pmid = {21660321}, + Title = {Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study.}, + Url = {http://dx.doi.org/10.1039/c1cp20812h}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c1cp20812h}} + +@article{Bia13, + Abstract = {The fluorescent probe 4',6-diamidino-2-phenylindole (DAPI) is a dye + known to interact with polynucleotides in a non-univocal manner, + both intercalation and minor groove binding modes being possible, + and to specifically change its photophysical properties according + to the different environments. To investigate this behavior, quantum-mechanical + calculations using time-dependent density functional theory (TDDFT), + coupled with polarizable continuum and/or atomistic models, were + performed in combination with spectroscopic measurements of the probe + in the different environments, ranging from a homogeneous solution + to the minor groove or intercalation pockets of double stranded nucleic + acids. According to our simulation, the electronic transition involves + a displacement of the electron charge towards the external amidine + groups and this feature makes the absorption energies very environment-sensitive + while a much smaller sensitivity is seen in the fluorescence energies. + Moreover, the calculations show that the DAPI molecule, when minor + groove bound to the nucleic acid, presents both a reduced geometrical + flexibility because of the rigid DNA pocket and a reduced polarization + due to the very "apolar" microenvironment. All these effects can + be used to better understand the observed enhancement of the fluorescence, + which makes it an excellent marker for DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Secco, Fernando and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c3cp44058c}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35-56126 Pisa, Italy. alessandro.biancardi@for.unipi.it}, + Journal = PCCP, + Keywords = {Animals; Cattle; DNA, chemistry; Fluorescent Dyes, chemistry; Hydrogen-Ion Concentration; Indoles, chemistry; Photochemical Processes; Quantum Theory; Spectrophotometry, Ultraviolet; Time Factors; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {13}, + Pages = {4596--4603}, + Pmid = {23423468}, + Title = {An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.}, + Url = {http://dx.doi.org/10.1039/c3cp44058c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c3cp44058c}} + +@article{Ama12, + Author = {Amat, Pietro and Nifos{\`\i}, Riccardo}, + Date-Added = {2013-12-18 20:01:57 +0000}, + Date-Modified = {2013-12-18 20:01:57 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {497--508}, + Publisher = {ACS Publications}, + Title = {Spectral ``Fine'' Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State}, + Volume = {9}, + Year = {2012}} + +@article{Cot09, + Author = {Coto, PB and Roca-Sanju{\'a}n, D and Serrano-Andr{\'e}s, L and Mart{\'\i}n-Pend{\'a}s, A and Mart{\'\i}, S and Andr{\'e}s, J}, + Date-Added = {2013-12-18 20:01:51 +0000}, + Date-Modified = {2013-12-18 20:01:51 +0000}, + Journal = JCTC, + Number = {11}, + Pages = {3032--3038}, + Publisher = {ACS Publications}, + Title = {Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo}, + Volume = {5}, + Year = {2009}} + +@article{Das03, + Author = {Das, Abhijit K and Hasegawa, Jun-Ya and Miyahara, Tomoo and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2013-12-18 20:01:45 +0000}, + Date-Modified = {2013-12-18 20:01:45 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1421--1431}, + Publisher = {Wiley Online Library}, + Title = {Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study}, + Volume = {24}, + Year = {2003}} + +@article{Har13, + Author = {Harris, Travis V and Morokuma, Keiji}, + Date-Added = {2013-12-18 13:03:38 +0000}, + Date-Modified = {2013-12-18 13:03:51 +0000}, + Journal = {Inorg. Chem.}, + Number = {15}, + Pages = {8551--8563}, + Publisher = {ACS Publications}, + Title = {QM/MM Structural and Spectroscopic Analysis of the Di-iron (II) and Di-iron (III) Ferroxidase Site in M Ferritin}, + Volume = {52}, + Year = {2013}} + +@article{And08c, + Author = {Ando, K.}, + Date-Added = {2013-12-18 13:02:22 +0000}, + Date-Modified = {2013-12-18 13:03:16 +0000}, + Journal = JPCB, + Pages = {250--256}, + Title = {Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin:  A Molecular Dynamics Study}, + Volume = {112}, + Year = {2008}} + +@article{LeB08, + __Markedentry = {[laurent-a:6]}, + Abstract = {We report the results of molecular dynamics simulations of electron-transfer + activation parameters of plastocyanin metalloprotein involved as + an electron carrier in natural photosynthesis. We have discovered + that slow, non-ergodic conformational fluctuations of the protein, + coupled to hydrating water, result in a very broad distribution of + donor-acceptor energy gaps far exceeding those observed for commonly + studied inorganic and organic donor-acceptor complexes. The Stokes + shift is not affected by these fluctuations and can be calculated + from solvation models in terms of the linear response of the solvent + dipolar polarization. The non-ergodic character of large-amplitude + protein/water mobility breaks the strong link between the Stokes + shift and the reorganization energy characteristic of equilibrium + (ergodic) theories of electron transfer. This mechanism might be + responsible for fast electronic transitions in natural electron-transfer + proteins characterized by low reaction free energy.}, + Author = {LeBard, David N. and Matyushov, Dmitry V.}, + Date-Added = {2013-12-18 13:02:16 +0000}, + Date-Modified = {2013-12-18 13:02:16 +0000}, + Doi = {10.1021/jp709586e}, + Institution = {Center for Biological Physics, Arizona State University, PO Box 871604, Tempe, Arizona 85287-1604, USA.}, + Journal = JPCB, + Keywords = {Computer Simulation; Electrons; Glass, chemistry; Models, Molecular; Plastocyanin, chemistry; Protein Structure, Tertiary; Proteins, chemistry; Solvents, chemistry; Surface Properties; Thermodynamics; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {5218--5227}, + Pmid = {18341321}, + Title = {Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin.}, + Url = {http://dx.doi.org/10.1021/jp709586e}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp709586e}} + +@article{Cas06b, + Author = {Cascella, M. and Magistrato, A. and Tavernelli, I. and Carloni, P. and Rothlisberger, U.}, + Date-Added = {2013-12-18 13:02:00 +0000}, + Date-Modified = {2013-12-18 13:02:05 +0000}, + Journal = PNAS, + Number = {52}, + Pages = {19641--19646}, + Title = {Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa}, + Volume = {103}, + Year = {2006}} + +@article{Sin06, + Abstract = {A detailed study of the influence of the surrounding protein on magnetic + and optical spectra of metalloproteins is presented using the quantum-mechanical/molecular + mechanical (QM/MM) approach. The well-studied type I copper site + in plastocyanin in the cupric oxidation state is taken as a test + case because its spectroscopic properties have been extensively studied + and are well understood. The calculations have been performed using + nonrelativistic and scalar relativistic (at the level of the zeroth + order regular approximation, ZORA) calculations (B3LYP functional). + Linear response theory has been used to calculate first- and second-order + properties, namely the EPR g-tensor, the central metal hyperfine + couplings (HFCs), the HFCs of the directly coordinating ligands, + as well as superhyperfine couplings (1H, 14N) from remote nuclei, + transition energies, and oscillator strengths. Two different model + systems have been defined that do not and do include important amino + acids from the second coordination sphere, respectively. For comparison, + calculations have been carried out in the gas phase and in a dielectric + continuum (conductor like screening model, COSMO) with a dielectric + constant of four. The best results were obtained at the scalar relativistic + ZORA level for the largest model in conjunction with explicit modeling + of the protein environment through the QM/MM procedure, which is + also considered to be the highest level of theory used in this work. + The protein effects beyond the second coordination sphere were found + to be quite substantial (up to 30% changes on some properties), and + were found to require an explicit treatment of the protein beyond + the second coordination sphere. In addition, the embedding water + cage was found to have a nonnegligible influence on the calculated + spectroscopic data, which is of the same order as the influence of + the protein backbone charges. However, while qualitatively satisfactory, + the errors in the calculated spectroscopic parameters are still substantial, + and can all be traced back to the fact that the linear-response of + the presently available functionals is ``too stiff'' with respect to + the external perturbations at least for the model systems studied + here. Ligand field-based approaches are used to correct for systematic + errors in the DFT procedures. As a consequence, we propose a new + breakdown of the copper hyperfine interaction into Fermi-contact, + spin-dipolar and spin-orbit contributions.}, + Author = {Sinnecker, Sebastian and Neese, Frank}, + Date-Added = {2013-12-18 13:01:54 +0000}, + Date-Modified = {2013-12-18 13:01:54 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1463--1475}, + Publisher = {Wiley Online Library}, + Title = {QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study}, + Volume = {27}, + Year = {2006}} + +@article{Mur11c, + Author = {Murugan, N.A. and Kongsted, J. and Rinkevicius, Z. and {\AA}gren, H.}, + Date-Added = {2013-12-18 12:50:57 +0000}, + Date-Modified = {2013-12-18 12:50:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Nile-Red}, + Number = {3}, + Pages = {1107--1112}, + Title = {Color modeling of protein optical probes}, + Volume = {14}, + Year = {2011}} + +@article{Aid13, + Abstract = {Attempting to unravel mechanisms in optical probing of proteins, we + have performed pilot calculations of two cationic chromophores-acridine + yellow and proflavin-located at different binding sites within human + serum albumin, including the two primary drug binding sites as well + as a heme binding site. The computational scheme adopted involves + classical molecular dynamics simulations of the ligands bound to + the protein and subsequent linear response polarizable embedding + density functional theory calculations of the excitation energies. + A polarizable embedding potential consisting of point charges fitted + to reproduce the electrostatic potential and isotropic atomic polarizabilities + computed individually for every residue of the protein was used in + the linear response calculations. Comparing the calculated aqueous + solution-to-protein shifts of maximum absorption energies to available + experimental data, we concluded that the cationic proflavin chromophore + is likely not to bind albumin at its drug binding site 1 nor at its + heme binding site. Although agreement with experimental data could + only be obtained in qualitative terms, our results clearly indicate + that the difference in optical response of the two probes is due + to deprotonation, and not, as earlier suggested, to different binding + sites. The ramifications of this finding for design of molecular + probes targeting albumin or other proteins is briefly discussed.}, + Author = {Aidas, K{\k e}stutis and Olsen, J{\'o}gvan Magnus H. and Kongsted, Jacob and {\AA}gren, Hans}, + Date-Added = {2013-12-18 12:34:33 +0000}, + Date-Modified = {2016-10-08 17:33:06 +0000}, + Doi = {10.1021/jp311863x}, + Institution = {Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University, Saul{\.e}tekio al. 9, LT-10222 Vilnius, Lithuania. kestutis.aidas@ff.vu.lt}, + Journal = {J. Phys. Chem. B}, + Keywords = {Absorption; Aminoacridines, chemistry; Binding Sites; Heme, chemistry; Humans; Molecular Dynamics Simulation; Proflavine, chemistry; Protein Structure, Tertiary; Quantum Theory; Serum Albumin, chemistry/metabolism}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {7}, + Pages = {2069--2080}, + Pmid = {23356863}, + Title = {Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.}, + Url = {http://dx.doi.org/10.1021/jp311863x}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp311863x}} + +@article{Eti13, + __Markedentry = {[laurent-a:]}, + Abstract = {We present a time-dependent density functional theory computation + of the absorption spectra of one β-carboline system: the harmane + molecule in its neutral and cationic forms. The spectra are computed + in aqueous solution. The interaction of cationic harmane with DNA + is also studied. In particular, the use of hybrid quantum mechanics/molecular + mechanics methods is discussed, together with its coupling to a molecular + dynamics strategy to take into account dynamic effects of the environment + and the vibrational degrees of freedom of the chromophore. Different + levels of treatment of the environment are addressed starting from + purely mechanical embedding to electrostatic and polarizable embedding. + We show that a static description of the spectrum based on equilibrium + geometry only is unable to give a correct agreement with experimental + results, and dynamic effects need to be taken into account. The presence + of two stable noncovalent interaction modes between harmane and DNA + is also presented, as well as the associated absorption spectrum + of harmane cation.}, + Author = {Etienne, Thibaud and Very, Thibaut and Perp{\`e}te, Eric A. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:42 +0000}, + Date-Modified = {2016-10-08 17:33:00 +0000}, + Doi = {10.1021/jp4017882}, + Institution = {Universit{\'e} de Lorraine-Nancy, Th{\'e}orie-Mod{\'e}lisation-Simulation, SRSMC, Boulevard des Aiguillettes, BP 70239, 54506, Vandoeuvre-l{\`e}s-Nancy.}, + Journal = {J. Phys. Chem. B}, + Keywords = {Cations, chemistry; DNA, chemistry; Gases, chemistry; Harmine, analogs /&/ derivatives/chemistry; Hydrogen-Ion Concentration; Molecular Dynamics Simulation; Quantum Theory; Solutions, chemistry; Spectrophotometry; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {May}, + Number = {17}, + Pages = {4973--4980}, + Pmid = {23541279}, + Title = {A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.}, + Url = {http://dx.doi.org/10.1021/jp4017882}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4017882}} + +@article{Ver12, + __Markedentry = {[laurent-a:]}, + Abstract = {The UV/Visible absorption properties of a polypyridyl ruthenium complex + upon intercalation on DNA are studied at the mixed quantum mechanics + molecular mechanics level of theory. Vertical excitation transitions + are computed by time dependent density functional theory. Particular + emphasis is put on the different levels at which the macromolecular + environment is treated, and in particular on the analysis of the + effect of mechanical, electrostatic and polarizable embedding. We + show that with the highest level of theory the experimental absorption + wavelengths are reproduced with a difference of only 2 or 3 nm for + the low energy bands. The systematic analysis of the individual vertical + transitions allows us to get much more insights into the role played + by the environment, in particular, in metal to ligand and intra ligand + charge transfer transitions that can lead to the production of DNA + oxidative lesions exploitable in phototherapy.}, + Author = {Very, Thibaut and Despax, St{\'e}phane and H{\'e}braud, Pascal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:36 +0000}, + Date-Modified = {2013-12-18 12:32:36 +0000}, + Doi = {10.1039/c2cp40935f}, + Institution = {Equipe de Chimie et Biochimie Th{\'e}oriques SRSMC, Universit{\'e} de Lorraine Nancy, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-l{\'e}s-Nancy, France.}, + Journal = {Phys Chem Chem Phys}, + Keywords = {DNA, chemistry; Models, Molecular; Molecular Structure; Organometallic Compounds, chemical synthesis/chemistry; Phenazines, chemical synthesis/chemistry; Quantum Theory; Spectrophotometry, Ultraviolet}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12496--12504}, + Pmid = {22700035}, + Title = {Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+.}, + Url = {http://dx.doi.org/10.1039/c2cp40935f}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40935f}} + +@article{Mon13, + __Markedentry = {[laurent-a:]}, + Abstract = {Molecular mechanics methods can efficiently compute the macroscopic + properties of a large molecular system but cannot represent the electronic + changes that occur during a chemical reaction or an electronic transition. + Quantum mechanical methods can accurately simulate these processes, + but they require considerably greater computational resources. Because + electronic changes typically occur in a limited part of the system, + such as the solute in a molecular solution or the substrate within + the active site of enzymatic reactions, researchers can limit the + quantum computation to this part of the system. Researchers take + into account the influence of the surroundings by embedding this + quantum computation into a calculation of the whole system described + at the molecular mechanical level, a strategy known as the mixed + quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy + of this embedding varies according to the types of interactions included, + whether they are purely mechanical or classically electrostatic. + This embedding can also introduce the induced polarization of the + surroundings. The difficulty in QM/MM calculations comes from the + splitting of the system into two parts, which requires severing the + chemical bonds that link the quantum mechanical subsystem to the + classical subsystem. Typically, researchers replace the quantoclassical + atoms, those at the boundary between the subsystems, with a monovalent + link atom. For example, researchers might add a hydrogen atom when + a C-C bond is cut. This Account describes another approach, the Local + Self Consistent Field (LSCF), which was developed in our laboratory. + LSCF links the quantum mechanical portion of the molecule to the + classical portion using a strictly localized bond orbital extracted + from a small model molecule for each bond. In this scenario, the + quantoclassical atom has an apparent nuclear charge of +1. To achieve + correct bond lengths and force constants, we must take into account + the inner shell of the atom: for an sp(3) carbon atom, we consider + the two core 1s electrons and treat that carbon as an atom with three + electrons. This results in an LSCF+3 model. Similarly, a nitrogen + atom with a lone pair of electrons available for conjugation is treated + as an atom with five electrons (LSCF+5). This approach is particularly + well suited to splitting peptide bonds and other bonds that include + carbon or nitrogen atoms. To embed the induced polarization within + the calculation, researchers must use a polarizable force field. + However, because the parameters of the usual force fields include + an average of the induction effects, researchers typically can obtain + satisfactory results without explicitly introducing the polarization. + When considering electronic transitions, researchers must take into + account the changes in the electronic polarization. One approach + is to simulate the electronic cloud of the surroundings by a continuum + whose dielectric constant is equal to the square of the refractive + index. This Electronic Response of the Surroundings (ERS) methodology + allows researchers to model the changes in induced polarization easily. + We illustrate this approach by modeling the electronic absorption + of tryptophan in human serum albumin (HSA).}, + Author = {Monari, Antonio and Rivail, Jean-Louis and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:30:15 +0000}, + Date-Modified = {2017-08-22 16:31:46 +0000}, + Doi = {10.1021/ar300278j}, + Institution = {Th{\'e}orie Mod{\'e}lisation Simulation, Universit{\'e} de Lorraine, SRSMC UMR 7565, Vand{\oe}uvre-l{\`e}s-Nancy F-54506, France.}, + Journal = {Acc. Chem. Res.}, + Keywords = {Amino Acid Motifs; Molecular Dynamics Simulation; Proteins, chemistry; Tryptophan, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {2}, + Pages = {596--603}, + Pmid = {23249409}, + Title = {Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.}, + Url = {http://dx.doi.org/10.1021/ar300278j}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar300278j}} + +@article{For06, + Abstract = {In the QM/MM method we have developed (LSCF/MM), the QM and the MM + parts are held together by means of strictly localized bonding orbitals + (SLBOs). Generally these SLBOs are derived from localized bond orbitals + (LBOs) that undergo tails deletion, resulting in a nonpredictable + change of their properties. An alternative set of SLBOs is provided + by the extremely localized molecular orbitals (ELMOs) approach, where + the orbitals are rigorously localized on some prefixed atoms without + tails on the other atoms of the molecule. A comparative study of + SLBOs arising from various localization schemes and ELMOs is presented + to test the reliability and the transferability of these functions + within the Local Self-Consistent Field (LSCF) framework. Two types + of chemical bonds were considered: C--C and C--O single bonds. The + localized functions are obtained on the ethane and the methanol molecules, + and are tested on beta-alanine and diethyl ether molecules. Moreover, + the various protonation forms of beta-alanine have been investigated + to illustrate how well the polarity variation of the chemical bond + can be handled throughout a chemical process. At last, rotation energy + profiles around C--C and C--O bonds are reproduced for butane and + fluoromethanol. Energetic, geometric, as well as electronic factors + all indicate that ELMO functions are much more transferable from + one molecule to another, leading to results closer to the usual SCF + reference than any other calculations involving any other localized + orbitals. When the shape of the orbital is the most important factor + then ELMO functions will perform as well as any other localized orbital.}, + Author = {Fornili, A. and Moreau, Y. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = JCC, + Keywords = {LSCF}, + Pages = {515--523}, + Title = {On the Suitability of Strictly Localized Orbitals for Hybrid QM/MM Calculations.}, + Volume = {27}, + Year = {2006}} + +@article{For06a, + Author = {Fornili, A. and Loos, P.-F. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = CPL, + Pages = {236--240}, + Title = {Frozen core orbitals as an alternative to specific frontier bondpotential in hybrid Quantum Mechanics/Molecular Mechanics methods.}, + Volume = {427}, + Year = {2006}} + +@article{Fer02a, + Abstract = {The pure quantum mechanics method, called Local Self-Consistent Field + (LSCF), that allows to optimize a wave function within the constraint + that some predefined spinorbitals are kept frozen, is discussed. + These spinorbitals can be of any shape, and their occupation numbers + can be 0 or 1. Any post-Hartree-Fock method, based on the restricted + or unrestricted Hartree-Fock Slater determinant, and Kohn-Sham-based + DFT method are available. The LSCF method is easily applied to hybrid + quantum mechanics/molecular mechanics (QM/MM) procedure where the + quantum and the classical parts are covalently bonded. The complete + methodology of our hybrid QM/MM scheme is detailed for studies of + macromolecular systems. Not only the energy but also the gradients + are derived; thus, the full geometry optimization of the whole system + is feasible. We show that only specific force field parameters are + needed for a correct description of the molecule, they are given + for some general chemical bonds. A careful analysis of the errors + induced by the use of molecular mechanics in hybrid computation show + that a general procedure can be derived to obtain accurate results + at low computation effort. The methodology is applied to the structure + determination of the crambin protein and to Menshutkin reactions + between primary amines and chloromethane.}, + Author = {Ferr\'e, N. and Assfeld, X. and Rivail, J.-L.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Institution = {Equipe de Chimie et Biochimie th\' eoriques, UMR Universit\' e Henri Poincar\' e, CNRS No. 7565, Vandoeuvre-l\`es-Nancy, France.}, + Journal = JCC, + Keywords = {LSCF; Roothan; gradient;FBP}, + Month = {Apr}, + Number = {6}, + Pages = {610--624}, + Pii = {10.1002/jcc.10058}, + Pmid = {11939595}, + Title = {Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.}, + Url = {http://dx.doi.org/10.1002/jcc.10058}, + Volume = {23}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10058}} + +@article{Fer02b, + Author = {Ferr\'e, N. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Journal = JCP, + Owner = {adele}, + Pages = {4119--4125}, + Timestamp = {2009.07.13}, + Title = {Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states}, + Volume = {117}, + Year = {2002}} + +@article{Lau10a, + Author = {Laurent, A.D. and Assfeld, X.}, + Date-Added = {2013-12-18 12:22:37 +0000}, + Date-Modified = {2013-12-18 12:22:37 +0000}, + Journal = {Interdiscip. Sci. Comput. Life Sci.}, + Number = {1}, + Pages = {38--47}, + Publisher = {Springer}, + Title = {Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores}, + Volume = {2}, + Year = {2010}} + +@article{Bra11b, + Author = {Bravaya, K.B. and Grigorenko, B.L. and Nemukhin, A.V. and Krylov, A.I.}, + Date-Added = {2013-12-18 12:17:21 +0000}, + Date-Modified = {2013-12-18 20:07:32 +0000}, + Journal = ACR, + Notes = {in press}, + Pages = {265--275}, + Title = {Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Proteins and Their Chromophores}, + Volume = {45}, + Year = {2011}} + +@article{Epi09, + Author = {Epifanovsky, E. and Polyakov, I. and Grigorenko, B. and Nemukhin, A. and Krylov, A. I.}, + Date-Added = {2013-12-18 12:17:01 +0000}, + Date-Modified = {2013-12-18 20:08:11 +0000}, + Doi = {10.1021/ct900143j}, + Journal = JCTC, + Pages = {1895---1906}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900143j}} + +@article{Fil09, + Author = {Filippi, Claudia and Zaccheddu, Maurizio and Buda, Francesco}, + Date-Added = {2013-12-18 12:16:48 +0000}, + Date-Modified = {2013-12-18 12:16:48 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2074--2087}, + Publisher = {ACS Publications}, + Title = {Absorption spectrum of the green fluorescent protein chromophore: a difficult case for ab initio methods?}, + Volume = {5}, + Year = {2009}} + +@article{Lis12, + Abstract = {Understanding and rationalization of the optical properties of fluorescent + proteins are of great importance for life sciences due to their numerous + applications as fluorescent biomarkers. Time-dependent density functional + theory (TD-DFT) is a computationally appealing approach to accomplish + this task. We present an evaluation of the performance of commonly + used XC-functionals for the prediction of excitation energies of + GFP-like chromophores. In particular, we have considered the TD-DFT + vertical excitation energies of chromophores displaying different + charge states. We compare the quality of six XC-functionals, belonging + to the GGA, hybrid and Coulomb-attenuated classes of XC-functionals, + by comparison with RI-CC2 results. We find that none of the tested + XC-functionals are capable of providing a simultaneous good description + of all charge states and, interestingly, the hybrid functionals are + found to give the overall best performance. The Coulomb-attenuated + CAM-B3LYP functional systematically overestimates the excitation + energies of the charged states; however, its error has the attractive + feature of being size-independent and almost identical for the considered + anionic and cationic systems. Finally, we have explored the possibility + of optimizing the attenuation parameter to yield overall excitation + energies in good agreement with RI-CC2 results. On the basis of these + predictions, however, there does not appear to be a common attenuation + parameter minimizing the deviation for every charge state}, + Author = {List, Nanna Holmgaard and Olsen, J{\'o}gvan Magnus and Rocha-Rinza, Tom{\'a}s and Christiansen, Ove and Kongsted, Jacob}, + Date-Added = {2013-12-18 12:13:52 +0000}, + Date-Modified = {2013-12-18 12:13:52 +0000}, + Journal = IJQC, + Number = {3}, + Pages = {789--800}, + Publisher = {Wiley Online Library}, + Title = {Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models}, + Volume = {112}, + Year = {2012}} + +@article{Pol09, + Author = {Polyakov, Igor and Epifanovsky, Evgeny and Grigorenko, Bella and Krylov, Anna I. and Nemukhin, Alexander}, + Date-Added = {2013-12-18 12:13:46 +0000}, + Date-Modified = {2013-12-18 12:13:46 +0000}, + Doi = {10.1021/ct9001448}, + Journal = JCTC, + Pages = {1907---1914}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct9001448}} + +@article{Nif07a, + Author = {Nifos\`i, R. and amat, P. and Tozzini, V.}, + Date-Added = {2013-12-18 12:13:38 +0000}, + Date-Modified = {2013-12-18 12:13:38 +0000}, + Journal = JCC, + Pages = {2366--2377}, + Title = {Variation of Spectral, Structural, and Vibrational Properties within the Intrinsically Fluorescent Proteins Family: A Density Functional Study}, + Volume = {28}, + Year = {2007}} + +@article{Lop05, + Author = {Lopez, X. and Marques, M.A.L. and Castro, A. and Rubio, A.}, + Date-Added = {2013-12-18 12:13:30 +0000}, + Date-Modified = {2013-12-18 12:13:30 +0000}, + Journal = JACS, + Pages = {12329--12337}, + Title = {Optical absorption of BFP: a first-principles study}, + Volume = {127}, + Year = {2005}} + +@article{Reu02, + Author = {Reuter, N. and Lin, H. and Thiel, W.}, + Date-Added = {2013-12-18 12:13:24 +0000}, + Date-Modified = {2013-12-18 12:13:24 +0000}, + Journal = JPCB, + Pages = {6310--6321}, + Title = {Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant}, + Volume = {106}, + Year = {2002}} + +@unpublished{zzz-tdrev-2, + Date-Added = {2013-12-18 12:10:08 +0000}, + Date-Modified = {2013-12-18 12:10:08 +0000}, + Note = {A web of science search revealed more than 150 papers on the topic.}} + +@article{Leb13, + Abstract = { Density functional theory (DFT) and time-dependent DFT are useful computational approaches frequently used in the dye-sensitized solar cell (DSSC) community in order to analyze experimental results and to clarify the elementary processes involved in the working principles of these devices. Indeed, despite these significant contributions, these methods can provide insights that go well beyond a purely descriptive aim, especially when suitable computational approaches and methodologies for interpreting and validating the computational outcomes are developed. In the present contribution, the possibility of using recently developed computational approaches to design and interpret the macroscopic behavior of DSSCs is exemplified by the study of the performances of three new TiO2-based DSSCs making use of organic dyes, all belonging to the expanded pyridinium family. }, + Author = {Le Bahers, Tangui and Pauport{\'e}, Thierry and Lain{\'e}, Philippe P. and Labat, Fr{\'e}d{\'e}ric and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2013-12-17 08:33:59 +0000}, + Date-Modified = {2013-12-17 08:34:09 +0000}, + Doi = {10.1021/jz400046p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400046p}, + Journal = {J. Phys. Chem. Lett.}, + Number = {6}, + Pages = {1044-1050}, + Title = {Modeling Dye-Sensitized Solar Cells: From Theory to Experiment}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400046p}} + +@article{Nam12, + Abstract = { A series of organic sensitizers with the direct electron injection mechanism and a high molar extinction coefficient comprising double donors, a Ï€-spacer, and anchoring acceptor groups (D--D−π--A type) were synthesized and characterized by experimental and theoretical methods for dye-sensitized solar cells. (E)-2-Cyano-3-(5″-(4-((4-(3,6-di-tert-butylcarbazol-9-yl)phenyl)dodecylamino)phenyl)-[2,2′:5′,2″-terthiophene]-5-yl)acrylic acid showed performance with a maximal incident photon to electron conversion efficiency of 83%, Jsc value of 10.89 mA cm--2, Voc value of 0.70 V, and fill factor of 0.67, which correspond to an overall conversion efficiency of 5.12% under AM 1.5G illumination. The molecular geometry, electronic structure, and excited states were investigated with density functional theory, time-dependent density functional theory, and the symmetry-adapted cluster-configuration interaction method. The double donor moieties not only contribute to enhancement of the electron-donating ability, but also inhibit aggregation between dye molecules and prevent iodide/triiodide in the electrolyte from recombining with injected electrons in TiO2. Detailed assignments of the UV--vis spectra below the ionization threshold are given. The low-lying light-harvesting state has intramolecular charge transfer character with a high molar extinction coefficient because of the long Ï€-spacer. Our experimental and theoretical findings support the potential of direct electron injection from the dye to TiO2 in one step with electronic excitation for the present D--D−π--A sensitizers. The direct electron injection, inhibited aggregation, and high molar extinction coefficient may be the origin of the observed high efficiency. This type of D--D−π--A structure with direct electron injection would simplify the strategy for designing organic sensitizers. }, + Author = {Namuangruk, Supawadee and Fukuda, Ryoichi and Ehara, Masahiro and Meeprasert, Jittima and Khanasa, Tanika and Morada, Somphob and Kaewin, Tinnagon and Jungsuttiwong, Siriporn and Sudyoadsuk, Taweesak and Promarak, Vinich}, + Date-Added = {2013-12-17 08:30:59 +0000}, + Date-Modified = {2013-12-17 08:31:09 +0000}, + Doi = {10.1021/jp304489t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp304489t}, + Journal = {J. Phys. Chem. C}, + Number = {49}, + Pages = {25653-25663}, + Title = {D--D−π--A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp304489t}} + +@article{Ima09, + Abstract = { Recently, dye-sensitized solar cells have attracted much attention relevant to global environmental issues. Thus far, ruthenium(II) bipyridyl complexes have proven to be the most efficient TiO2 sensitizers in dye-sensitized solar cells. However, a gradual increment in the highest power conversion efficiency has been recognized in the past decade. More importantly, considering that ruthenium is a rare metal, novel dyes without metal or using inexpensive metal are desirable for highly efficient dye-sensitized solar cells. Large Ï€-aromatic molecules, such as porphyrins, phthalocyanines, and perylenes, are important classes of potential sensitizers for highly efficient dye-sensitized solar cells, owing to their photostability and high light-harvesting capabilities that can allow applications in thinner, low-cost dye-sensitized solar cells. Porphyrins possess an intense Soret band at 400 nm and moderate Q bands at 600 nm. Nevertheless, the poor light-harvesting properties relative to the ruthenium complexes have limited the cell performance of porphyrin-sensitized TiO2 cells. Elongation of the Ï€ conjugation and loss of symmetry in porphyrins cause broadening and a red shift of the absorption bands together with an increasing intensity of the Q bands relative to that of the Soret band. On the basis of the strategy, the cell performance of porphyrin-sensitized solar cells has been improved intensively by the enhanced light absorption. Actually, some push−pull-type porphyrins have disclosed a remarkably high power conversion efficiency (6−7%) that was close to that of the ruthenium complexes. Phthalocyanines exhibit strong absorption around 300 and 700 nm and redox features that are similar to porphyrins. Moreover, phthalocyanines are transparent over a large region of the visible spectrum, thereby enabling the possibility of using them as ``photovoltaic windows''. However, the cell performance was poor, owing to strong aggregation and lack of directionality in the excited state. Novel unsymmetrical zinc phthalocyanine sensitizers with ``push'' and ``pull'' groups have made it possible to reduce the aggregation on a TiO2 surface, tune the level of the excited state, and strengthen the electronic coupling between the phthalocyanine core and the TiO2 surface. As a result, the power conversion efficiency of up to 3.5% has been achieved. Perylenes are well-known as chemically, thermally, and photophysically stable dyes and have been used in various optical devices and applications. Nevertheless, the power conversion efficiency remained low compared to other organic dyes. The origin of such limited cell performance is the poor electron-donating abilities of the perylenes, which makes it difficult to inject electrons from the excited singlet state of the perylenes to the conduction band of the TiO2 electrode efficiently. Strongly electron-donating perylene carboxylic acid derivatives with amine substituents at their perylene core have allowed us to increase the power conversion efficiency of up to ∼7% in perylene-sensitized solar cells. The efficiency of large Ï€-aromatic molecule-sensitized solar cells could be improved significantly if the dyes with larger red and near-infrared absorption could be developed. }, + Author = {Imahori, Hiroshi and Umeyama, Tomokazu and Ito, Seigo}, + Date-Added = {2013-12-17 08:28:59 +0000}, + Date-Modified = {2013-12-17 08:29:06 +0000}, + Doi = {10.1021/ar900034t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900034t}, + Journal = {Acc. Chem. Res.}, + Note = {PMID: 19408942}, + Number = {11}, + Pages = {1809-1818}, + Title = {Large Ï€-Aromatic Molecules as Potential Sensitizers for Highly Efficient Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900034t}} + +@article{How08, + Abstract = { Solid-state dye-sensitized solar cells were fabricated using the organic hole-transporting medium (HTM) 2,2`7,7`-tetrakis-(N,N-di-p-methoxyphenyl-amine)-9,9`-spirobifluorene (spiro-MeOTAD), and three organic indoline-based sensitizer dyes with high molar extinction coefficients. The cells were characterized by several techniques, including spectral response measurements, photovoltage decay transients, intensity modulated photovoltage spectroscopy (IMVS), and charge extraction. The differences in apparent electron lifetime observed for cells fabricated using the three dyes are attributed in part to changes in the surface dipole potential at the TiO2/spiro-MeOTAD interface, which shift the TiO2 conduction band energy relative to the Fermi level of the HTM. These energy shifts influence both the open circuit voltage (as a result of changes in free electron density) and the short circuit current (as a consequence of changes in the overlap between the dye LUMO level and the conduction band). A self-consistent approach was used to derive the positions of the conduction band relative to the spiro-MeOTAD redox Fermi level for cells fabricated using the three dyes. The analysis also provided estimates of the free electron lifetime in spiro-MeOTAD cells. In order to evaluate the possible contribution of the adsorbed dyes to the observed changes in surface dipole potential, their dipole moments were estimated using ab initio density functional theory (DFT) calculations. Comparison of the calculated dipole contributions with the experimentally measured shifts in conduction band energy revealed that other factors such as proton adsorption may be predominant in determining the surface dipole potential. }, + Author = {Howie, Wendy H. and Claeyssens, Frederik and Miura, Hidetoshi and Peter, Laurence M.}, + Date-Added = {2013-12-17 08:28:21 +0000}, + Date-Modified = {2013-12-17 08:28:30 +0000}, + Doi = {10.1021/ja076525+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076525%2B}, + Journal = {J. Am. Chem. Soc.}, + Number = {4}, + Pages = {1367-1375}, + Title = {Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076525+}} + +@article{Yel13, + Abstract = { To improve their efficiency beyond the state-of-the-art, D−π--A dyes must display increased spectral breadth and account for the physical limitations observed in the dye-sensitized solar cells. In particular, they should be designed to control the electron-transfer processes that ensure efficient dye-regeneration and prevent undesired electron recombination. In this article, the electronic and steric properties of a fluorene donor are engineered to meet all these requirements. This elegant donor is featured along with a cyclopentadithiophene bridge and a cyanoacrylic acid acceptor in JF419. A thorough comparison with Y123 and C218 demonstrates the relevance of the design. Relative to conventional donors, the fluorene construct described here enhances the light-harvesting properties, because of its exceptional electron-donating character. The functionalities used to induce the electronic push through the D−π--A structure also provide the dye with favorable steric properties. Indeed, the substitution around the fluorene core adequately insulates the TiO2 surface from the electrolyte, which prevents back-recombination and prolongs the electron lifetime in the semiconductor. Furthermore, compared to analogous dyes, JF419 maintains nearly quantitative regeneration efficiency, despite the lower regeneration driving force. The root of this observation is contributed to a significantly more delocalized hole in the photo-oxidized JF419* +, which is highlighted through transient absorption spectroscopy and quantum chemical calculations. The design principles established are relevant to the development of more comprehensive sensitizers, as evidenced by the 10.3% efficiency obtained in cobalt-based liquid dye-sensitized solar cells. }, + Author = {Yella, Aswani and Humphry-Baker, Robin and Curchod, Basile F. E. and Ashari Astani, Negar and Teuscher, Jo{\"e}l and Polander, Lauren E. and Mathew, Simon and Moser, Jacques-E. and Tavernelli, Ivano and Rothlisberger, Ursula and Gr{\"a}tzel, Michael and Nazeeruddin, Md. Khaja and Frey, Julien}, + Date-Added = {2013-12-17 08:27:34 +0000}, + Date-Modified = {2013-12-17 08:27:43 +0000}, + Doi = {10.1021/cm401593b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm401593b}, + Journal = {Chem. Mater.}, + Number = {13}, + Pages = {2733-2739}, + Title = {Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Volume = {25}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm401593b}} + +@article{Lab12, + Author = {Labat, Fr{\'e}d{\'e}ric and Le Bahers, Tangui and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-12-17 07:40:46 +0000}, + Date-Modified = {2013-12-17 07:40:53 +0000}, + Doi = {10.1021/ar200327w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar200327w}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1268-1277}, + Title = {First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar200327w}} + +@article{Bau12, + Author = {Baumeier, Bj{\"o}rn and Andrienko, Denis and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2013-12-17 07:35:38 +0000}, + Date-Modified = {2013-12-17 07:35:49 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {997-1002}, + Title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory}, + Volume = {8}, + Year = {2012}} + +@article{Fab12, + Author = {Faber, Carina and Duchemin, Ivan and Deutsch, Thierry and Blase, Xavier}, + Date-Added = {2013-12-17 07:35:01 +0000}, + Date-Modified = {2017-01-18 03:13:35 +0000}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Pages = {155315}, + Publisher = {American Physical Society}, + Title = {Many-Body Green's Function Study of Coumarins for Dye-Sensitized Solar Cells}, + Volume = {86}, + Year = {2012}} + +@article{Alb98b, + Author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + Date-Added = {2013-12-17 07:34:23 +0000}, + Date-Modified = {2013-12-17 07:34:29 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4510--4513}, + Title = {\textit{Ab Initio} Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, + Volume = {80}, + Year = {1998}} + +@article{Sha66, + Author = {Sham, L. J. and Rice, T. M.}, + Date-Added = {2013-12-17 07:33:45 +0000}, + Date-Modified = {2013-12-17 07:33:48 +0000}, + Issue = {2}, + Journal = {Phys. Rev.}, + Month = {Apr}, + Pages = {708--714}, + Publisher = {American Physical Society}, + Title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, + Volume = {144}, + Year = {1966}} + +@article{Ary98, + Author = {Aryasetiawan, F and Gunnarsson, O}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:33:07 +0000}, + Journal = {Rep. Prog. Phys.}, + Number = {3}, + Pages = {237}, + Title = {The GW method}, + Volume = {61}, + Year = {1998}} + +@incollection{Aul99, + Author = {Aulbur, Wilfried G. and J\"onsson, Lars and Wilkins, John W.}, + Booktitle = {Solid State Physics}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:43:02 +0000}, + Editor = {H. Ehrenreich and F. Spaepen}, + Pages = {1-218}, + Publisher = {Academic Press}, + Title = {Quasiparticle Calculations in Solids}, + Volume = {54}, + Year = {1999}} + +@article{Par11b, + Abstract = {We have studied the emission features of the fluorescent polarity-sensitive + probes known as Prodan and Laurdan in a liquid-crystalline DPPC bilayer. + To this purpose, we have combined high-level quantum mechanical electronic + structure calculations with a molecular field theory for the positional-orientational-conformational + distribution of the probes, in their ground and excited states, inside + of the lipid bilayer, taking into account at both levels the nonuniformity + and anisotropy of the environment. Thus, we can interpret the features + of the fluorescence spectra of Prodan and Laurdan in relation to + the position and orientation of their chromophore in the bilayer. + We have found that the environment polarity is not sufficient to + explain the large red shifts experimentally observed and that specific + effects due to hydrogen bonding must be considered. We show that + the orientation of the probe is important in determining the accessibility + to water of the H-bond-acceptor group; in the case of Laurdan interesting + conformational effects are highlighted.}, + Author = {Parisio, Giulia and Marini, Alberto and Biancardi, Alessandro and Ferrarini, Alberta and Mennucci, Benedetta}, + Date-Added = {2013-12-16 13:52:59 +0000}, + Date-Modified = {2013-12-16 13:53:05 +0000}, + Doi = {10.1021/jp205163w}, + Institution = {Dipartimento di Scienze Chimiche, Universit{\`a} di Padova, via Marzolo 1, 35131 Padova, Italy.}, + Journal = JPCB, + Keywords = {1,2-Dipalmitoylphosphatidylcholine, chemistry; 2-Naphthylamine, analogs /&/ derivatives/chemistry; Fluorescent Dyes, chemistry; Hydrogen Bonding; Laurates, chemistry; Lipid Bilayers, chemistry; Molecular Dynamics Simulation; Quantum Theory; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Number = {33}, + Pages = {9980--9989}, + Pmid = {21770447}, + Title = {Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties.}, + Url = {http://dx.doi.org/10.1021/jp205163w}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp205163w}} + +@article{Kov99, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:24 +0000}, + Journal = JCP, + Pages = {10095}, + Title = {Self-consistent description of a metal--water interface by the Kohn--Sham density functional theory and the three-dimensional reference interaction site model}, + Volume = {110}, + Year = {1999}} + +@article{Kov00, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:20 +0000}, + Journal = JCP, + Pages = {10391}, + Title = {Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach}, + Volume = {112}, + Year = {2000}} + +@article{Cra08b, + Abstract = {Continuum mean-field models that have been carefully designed to address + the various electrostatic and nonelectrostatic interactions that + develop between a molecule and a surrounding medium are particularly + efficient tools for studying the effects of condensed phases on molecular + structure, energetics, properties, spectra, interaction potentials, + and dynamics. The SM8 model may be combined with density functional + theory or Hartree-Fock theory to describe a solute's electronic structure + and its self-consistent-field polarization by a solvent. A key feature + is the use of class IV charge models to obtain accurate charge distributions + (either in the vapor phase or in solution), even when using small + basis sets that are affordable for large systems. A second key feature + is that nonelectrostatic effects due to cavity formation, dispersion + interactions, and changes in solvent structure are included in terms + of empirical atomic surface tensions that depend on geometry but + do not require atom-type assignments by the user. Use of an analytic + surface area algorithm provides very stable energy gradients that + allow geometry optimization in solution. The SM8 continuum model, + the culmination of a series of SMx models (x = 1-8), permits the + modeling of such diverse media as aqueous and organic solvents, soils, + lipid bilayers, and air-water interfaces. In addition to predicting + accurate transfer free energies between gaseous and condensed phases + or between two different condensed phases, SMx models have been useful + for predicting the significant influence of condensed phases on processes + associated with a change in molecular charge, including acid/base + equilibria and oxidation/reduction processes. In this Account, we + provide an overview of the algorithms associated with the computation + of free energies of solvation in the SM8 model. We also compare the + accuracies of the SM8 model with those of other continuum solvation + models. Finally, we highlight applications of the SM8 models to compute + ionic solvation free energies, oxidation and reduction potentials, + and pK(a) values.}, + Author = {Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2013-12-16 13:42:58 +0000}, + Date-Modified = {2013-12-16 13:43:09 +0000}, + Doi = {10.1021/ar800019z}, + Institution = {Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA. cramer@umn.edu}, + Journal = {Acc. Chem. Res.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {6}, + Pages = {760--768}, + Pmid = {18512970}, + Title = {A universal approach to solvation modeling.}, + Url = {http://dx.doi.org/10.1021/ar800019z}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800019z}} + +@misc{ctc-sc-1, + Date-Added = {2013-12-03 15:45:42 +0000}, + Date-Modified = {2013-12-03 15:47:15 +0000}, + Note = {For the records, this effect cannot be attributed to neq effects, as the cLR and SS calculations indicate trifling differences between eq and neq ground-state energies for emission.}} + +@article{Per12b, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Tesson and Denis Jacquemin and Fran{\c c}ois Maurel}, + Date-Added = {2013-12-02 18:35:32 +0000}, + Date-Modified = {2014-05-15 10:54:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Excited-states}, + Number = {0}, + Pages = {167 - 176}, + Title = {On the photochromic properties of dithienylethenes grafted on gold clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}} + +@article{Kud06, + Author = {Kudernac, T. and van der Molen, S. J. and van Wees, B. J. and Feringa, B. L.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {3597--3599}, + Year = 2006} + +@article{Per07e, + Author = {Perrier, A. and Maurel, F. and Aubard, J.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9688--9698}, + Title = {Theoretical Study of the Electronic and Optical Properties of Photochromic Dithienylethene Derivatives Connected to Small Gold Clusters}, + Volume = {111}, + Year = 2007} + +@article{Kub13, + Author = {Kubota, Yasuhiro and Ozaki, Yousuke and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2013-12-02 16:41:12 +0000}, + Date-Modified = {2013-12-06 10:34:21 +0000}, + Doi = {10.1021/jo400879g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400879g}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {7058-7067}, + Title = {Synthesis and Fluorescence Properties of Pyrimidine Mono- and Bisboron Complexes}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400879g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400879g}} + +@article{Wan13c, + Author = {Danfeng Wang and Rui Liu and Chen Chen and Shifan Wang and Jin Chang and Chunhui Wu and Hongjun Zhu and Eric R. Waclawik}, + Date-Added = {2013-12-02 16:40:00 +0000}, + Date-Modified = {2013-12-17 14:04:10 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {1}, + Pages = {240--249}, + Title = {Synthesis, photophysical and electrochemical properties of aza-boron-diquinomethene complexes}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001745}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}} + +@article{Cas12b, + Author = {Casanova, David}, + Date-Added = {2013-12-02 10:44:02 +0000}, + Date-Modified = {2013-12-02 10:45:43 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4747341}, + Eid = 084105, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084105}, + Title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747341}} + +@article{Ou13, + Author = {Ou, Qi and Subotnik, Joseph E.}, + Date-Added = {2013-12-02 10:42:41 +0000}, + Date-Modified = {2013-12-02 10:42:53 +0000}, + Doi = {10.1021/jp405574q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp405574q}, + Journal = {J. Phys. Chem. C}, + Number = {39}, + Pages = {19839-19849}, + Title = {Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp405574q}} + +@article{Xu13b, + Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, + Date-Added = {2013-12-02 10:36:38 +0000}, + Date-Modified = {2013-12-02 10:36:51 +0000}, + Doi = {10.1021/jz301935x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz301935x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {2}, + Pages = {253-258}, + Title = {Combined Self-Consistent-Field and Spin-Flip Tamm--Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz301935x}} + +@article{Man07, + Author = {Man{\c c}ois, Fabien and Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Rodriguez, Vincent and Adamietz, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:53:18 +0000}, + Date-Modified = {2013-12-02 09:53:27 +0000}, + Doi = {10.1021/jp073386+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp073386%2B}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 17665943}, + Number = {33}, + Pages = {9795-9802}, + Title = {Acido-Triggered Nonlinear Optical Switches:  Benzazolo-oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp073386+}} + +@article{San06b, + Author = {Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Maury, Etienne and Souli{\'e}, J{\'e}r{\'e}my and Man{\c c}ois, Fabien and Adamietz, Fr{\'e}d{\'e}ric and Rodriguez, Vincent}, + Date-Added = {2013-12-02 09:52:53 +0000}, + Date-Modified = {2013-12-02 09:53:09 +0000}, + Doi = {10.1021/jp060825g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp060825g}, + Journal = {J. Phys. Chem. B.}, + Note = {PMID: 16771313}, + Number = {22}, + Pages = {10672-10682}, + Title = {Acidoswitchable NLO-phores:  Benzimidazolo[2,3-b]oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp060825g}} + +@article{Bog10, + Abstract = { Hyper-Rayleigh scattering experiments and ab initio calculations are combined to investigate the solvent effects on the second-order nonlinear optical responses of a 2-hydroxy-1-naphthaldehyde derivative that commutes between an enol and a keto form. Different binary mixtures of cyclohexane and ethanol are used to displace the tautomeric equilibrium. We show that increasing the solvent polarity increases the population of the keto form, shifts the lowest energy band of the absorption spectra to lower energy, and gives rise to a large enhancement of the first hyperpolarizability. Using theoretical calculations, the global solvent effect on the latter is shown to originate from both the displacement of the tautomeric equilibrium and the modification of the second-order nonlinear optical response of the individual tautomeric forms. }, + Author = {Bogdan, Elena and Plaquet, Aur{\'e}lie and Antonov, Liudmil and Rodriguez, Vincent and Ducasse, Laurent and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:51:05 +0000}, + Date-Modified = {2013-12-02 09:51:12 +0000}, + Doi = {10.1021/jp103556c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp103556c}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {12760-12768}, + Title = {Solvent Effects on the Second-Order Nonlinear Optical Responses in the Keto−Enol Equilibrium of a 2-Hydroxy-1-naphthaldehyde Derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp103556c}} + +@article{Pla09b, + Abstract = {The contrast of second-order nonlinear optical response in the dihydroazulene (DHA)-vinylheptafulvene (VHF) equilibrium has been investigated as a function of the nature of the substituent (R) on the phenyl ring by means of quantum chemistry calculations including electron correlation{,} frequency dispersion{,} and solvent effects. By considering the hyper-Rayleigh scattering (HRS) response{,} the contrast for R = H and R = CH3 between the DHA and VHF forms is larger than 5 while the contrast between the cis and trans VHF forms is close to 1. Adding the NH2 donor group in para position of the phenyl leads to a substantial increase of the HRS first hyperpolarizability of the three forms{,} which is detrimental to the contrast. Then{,} in the case of the NO2 acceptor group{,} a contrast is recovered because the HRS first hyperpolarizability of the DHA form is about 2-3 times larger than for both VHF forms. These variations of first hyperpolarizability as a function of the substituents as well as the associated contrasts have been explained in terms of donor/acceptor strengths and geometrical parameters.}, + Author = {Plaquet, Aurelie and Champagne, Benoit and Castet, Frederic and Ducasse, Laurent and Bogdan, Elena and Rodriguez, Vincent and Pozzo, Jean-Luc}, + Date-Added = {2013-12-02 09:50:21 +0000}, + Date-Modified = {2017-01-18 03:22:14 +0000}, + Doi = {10.1039/B900432G}, + Issue = {6}, + Journal = {New J. Chem.}, + Pages = {1349-1356}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical Investigation of the Dynamic First Hyperpolarizability of DHA-VHF Molecular Switches}, + Url = {http://dx.doi.org/10.1039/B900432G}, + Volume = {33}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B900432G}} + +@article{Cha12b, + Abstract = { This work demonstrates that the recognition of cations by molecular switches can give rise to large contrasts of the second-order nonlinear optical (NLO) properties, which can therefore be used as a powerful and multi-usage detection tool. The proof of concept is given by evidencing, by means of ab initio calculations, the ability of spiropyran/merocyanine systems to selectively detect alkali, alkaline earth, and transition-metal cations. }, + Author = {Champagne, Beno{\^\i}t and Plaquet, Aur{\'e}lie and Pozzo, Jean-Luc and Rodriguez, Vincent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:47:35 +0000}, + Date-Modified = {2013-12-02 09:47:46 +0000}, + Doi = {10.1021/ja302395f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja302395f}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {8101-8103}, + Title = {Nonlinear Optical Molecular Switches as Selective Cation Sensors}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja302395f}} + +@article{Cas13, + Author = {Castet, Fr{\'e}d{\'e}ric and Rodriguez, Vincent and Pozzo, Jean-Luc and Ducasse, Laurent and Plaquet, Aur{\'e}lie and Champagne, Beno{\^\i}t}, + Date-Added = {2013-12-02 09:21:13 +0000}, + Date-Modified = {2013-12-02 09:21:19 +0000}, + Doi = {10.1021/ar4000955}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar4000955}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {2656-2665}, + Title = {Design and Characterization of Molecular Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar4000955}} + +@article{She04b, + Author = {Sheng, Yinghong and Leszczynski, Jerzy and Garcia, Antonio A. and Rosario, Rohit and Gust, Devens and Springer, Joseph}, + Date-Added = {2013-11-29 16:07:15 +0000}, + Date-Modified = {2013-11-29 16:07:28 +0000}, + Doi = {10.1021/jp0488867}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0488867}, + Journal = {J. Phys. Chem. B}, + Number = {41}, + Pages = {16233-16243}, + Title = {Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans:  Substituent and Solvent Effects}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0488867}} + +@article{Mau06, + Author = {Maurel, F. and Aubard, J. and Millie, P. and Dognon, J. P. and Rajzmann, M. and Guglielmetti, R. and Samat, A.}, + Date-Added = {2013-11-29 16:06:38 +0000}, + Date-Modified = {2013-11-29 16:06:46 +0000}, + Doi = {10.1021/jp054976f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054976f}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Pages = {4759-4771}, + Title = {Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054976f}} + +@article{Fih12, + Author = {Arnaud Fihey and Aur{\'e}lie Perrier and Fran{\c c}ois Maurel}, + Date-Added = {2013-11-29 15:54:35 +0000}, + Date-Modified = {2013-11-29 15:54:50 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hammet parameters}, + Number = {0}, + Pages = {30 - 41}, + Title = {Tuning the optical properties of dithienylethenes: Theoretical insights}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}} + +@article{Gar13b, + Author = {Alejandro J. Garza and Osman I. Osman and Nuha A. Wazzan and Sher B. Khan and Gustavo E. Scuseria and Abdullah M. Asiri}, + Date-Added = {2013-11-29 15:47:03 +0000}, + Date-Modified = {2013-11-29 15:47:09 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {82 - 85}, + Title = {Photochromic and nonlinear optical properties of fulgides: A density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Volume = {1022}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}} + +@article{Bel13, + Author = {Kellon A.A. Belfon and Jonathan D. Gough}, + Date-Added = {2013-11-29 15:45:32 +0000}, + Date-Modified = {2013-11-29 15:45:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {63 - 68}, + Title = {Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}} + +@article{Per13, + Abstract = {First principle simulations of an extended hexameric molecular switch are reported. The full switching of the system is explained by investigating the nature of the excited states of all possible isomers. A new multi-addressable asymmetric structure is proposed.}, + Author = {Perrier, Aurelie and Maurel, Francois and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2013-11-29 15:42:47 +0000}, + Date-Modified = {2013-11-29 15:42:51 +0000}, + Doi = {10.1039/C2CC37043C}, + Issue = {39}, + Journal = {Chem. Commun.}, + Pages = {4247-4249}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full ring closing in a diarylethene hexamer: insights from theory}, + Url = {http://dx.doi.org/10.1039/C2CC37043C}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC37043C}} + +@article{Nit12b, + Abstract = {The modulation of the quadratic NLO response of an octupolar metal-based chromophore featuring four photochromic dithienylethene units is reported. Quantum mechanical simulations are consistent with a full switching of the DTE units and reproduce the strong enhancement of the NLO response.}, + Author = {Nitadori, Hiroyuki and Ordronneau, Lucie and Boixel, Julien and Jacquemin, Denis and Boucekkine, Abdou and Singh, Anu and Akita, Munetaka and Ledoux, Isabelle and Guerchais, Veronique and Bozec, Hubert Le}, + Date-Added = {2013-11-29 15:41:45 +0000}, + Date-Modified = {2013-11-29 15:41:49 +0000}, + Doi = {10.1039/C2CC34999J}, + Issue = {84}, + Journal = {Chem. Commun.}, + Pages = {10395-10397}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(i) complex}, + Url = {http://dx.doi.org/10.1039/C2CC34999J}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC34999J}} + +@article{Cip11, + Author = {Cipolloni, Marco and Heynderickx, Arnault and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie and Jacquemin, Denis and Siri, Olivier and Ortica, Fausto and Favaro, Gianna}, + Date-Added = {2013-11-29 15:40:17 +0000}, + Date-Modified = {2013-11-29 15:40:27 +0000}, + Doi = {10.1021/jp205681p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp205681p}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {23096-23106}, + Title = {Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp205681p}} + +@article{Her12, + Author = {Hervault, Yves-Marie and Ndiaye, Cheikh Mback{\'e} and Norel, Lucie and Lagrost, Corinne and Rigaut, St{\'e}phane}, + Date-Added = {2013-11-29 15:39:05 +0000}, + Date-Modified = {2013-11-29 15:39:14 +0000}, + Doi = {10.1021/ol301954u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol301954u}, + Journal = {Org. Lett.}, + Number = {17}, + Pages = {4454-4457}, + Title = {Controlling the Stepwise Closing of Identical DTE Photochromic Units with Electrochemical and Optical Stimuli}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol301954u}} + +@article{Bal13, + Author = {B{\"a}lter, Magnus and Li, Shiming and Nilsson, Jesper R. and Andr{\'e}asson, Joakim and Pischel, Uwe}, + Date-Added = {2013-11-29 15:33:48 +0000}, + Date-Modified = {2013-11-29 15:33:57 +0000}, + Doi = {10.1021/ja403828z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja403828z}, + Journal = {J. Am. Chem. Soc.}, + Number = {28}, + Pages = {10230-10233}, + Title = {An All-Photonic Molecule-Based Parity Generator/Checker for Error Detection in Data Transmission}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja403828z}} + +@article{Key09, + Author = {Jessie A. Key and Sherni Koh and Qadir K. Timerghazin and Alex Brown and Christopher W. Cairo}, + Date-Added = {2013-11-25 19:11:17 +0000}, + Date-Modified = {2013-11-25 19:11:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Bioconjugate}, + Number = {2}, + Pages = {196 - 203}, + Title = {Photophysical characterization of triazole-substituted coumarin fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}} + +@article{Dev13, + Abstract = { Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)--donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania nanoparticle. TPA--donor dyes are a class of promising organic dyes for use in dye-sensitized solar cells (DSSCs). The three dyes studied here are among the smallest of these molecules and provide important insight into the entire series of TPA dyes that are being explored as possible sensitizers in titania-based DSSCs. An attempt to calculate the optical spectra for these dyes within the B3LYP approximation to the exchange correlation functional produces erroneous results. However, Coulomb attenuated approximation (CAM-B3LYP) captures the correct photophysics of the dyes and produces more accurate charge-transfer excitation energies of their complexes with titania. This work shows that the extent to which a given approximation fails or succeeds to correctly predict the charge-transfer excitation energies in the isolated dyes is propagated in that it fails (or succeeds) to correctly predict the values of the excitation energies for the complexes. It is, therefore, important to determine the most appropriate functional for a dye before considering it in more complicated structures such as dye--titania complexes. }, + Author = {Dev, Pratibha and Agrawal, Saurabh and English, Niall J.}, + Date-Added = {2013-11-25 19:05:14 +0000}, + Date-Modified = {2013-11-25 19:05:23 +0000}, + Doi = {10.1021/jp306153e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp306153e}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2114-2124}, + Title = {Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine--Donor Dyes on Titania for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp306153e}} + +@article{Eil11, + Author = {Andrzej Eilmes}, + Date-Added = {2013-11-25 19:00:31 +0000}, + Date-Modified = {2013-11-25 19:00:39 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {\{DFT\} functionals performance}, + Number = {1--3}, + Pages = {32 - 38}, + Title = {A study of \{TDDFT\} performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Volume = {972}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}} + +@article{Akh12, + Abstract = {Four novel organic dyes including three based on dibenzosilole (YS01-03) and one based on fluorene (YS04) were synthesized{,} and their photophysical properties and dye-sensitized solar cell (DSC) performances were characterized. The silicon-containing dibenzosilole-based dyes (YS01-03) were superior to the carbon analogue fluorene-based dye YS04 in incident-photon-to-current conversion efficiency (IPCE){,} and total solar-to-electric conversion efficiency ([small eta]){,} with YS03{,} which has the bulkiest and most branched electron donor group{,} achieving the highest [small eta] of 5.07% compared to 2.88% of YS04. To better understand how silicon influences the excited state oxidation potentials (S+/*) and absorption maxima ([small lambda]max){,} the equilibrium molecular geometries of dyes YS01-04 were calculated using density functional theory (DFT) utilizing B3LYP energy functional and DGDZVP basis set. It was shown that the torsion angles ([small theta]1 and [small theta]2) across the biphenyl linkages of dyes containing silicon (YS01-03) were less twisted than that of the silicon-free dye (YS04){,} which enhanced the [small pi]-[small pi]* overlap{,} and that translated into photocurrent enhancements in the silicon-containing dyes YS01-03. Moreover{,} the vertical electronic excitations and S+/* of dyes YS01-04 were studied using different long-range corrected time-dependent DFT methods{,} including CAM-B3LYP{,} LC-BLYP{,} WB97XD{,} and LC-wPBE at the basis set level DGDZVP. Excellent agreement between the calculated{,} using CAM-B3LYP/DGDZVP{,} and experimental results was found.}, + Author = {Akhtaruzzaman, Md. and Seya, Yohei and Asao, Naoki and Islam, Ashraful and Kwon, Eunsang and El-Shafei, Ahmed and Han, Liyuan and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:56:00 +0000}, + Date-Modified = {2013-11-25 18:56:06 +0000}, + Doi = {10.1039/C2JM30978E}, + Issue = {21}, + Journal = {J. Mater. Chem.}, + Pages = {10771-10778}, + Publisher = {The Royal Society of Chemistry}, + Title = {Donor-acceptor dyes incorporating a stable dibenzosilole [small pi]-conjugated spacer for dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C2JM30978E}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM30978E}} + +@article{Par12b, + Abstract = {Highly fluorescent molecules harnessing the excited state intramolecular proton transfer (ESIPT) process are promising for a new generation of displays and light sources because they can offer very unique and novel optoelectronic properties which are different from those of conventional fluorescent dyes. To realize innovative ESIPT devices comprising full emission colors over the whole visible region{,} a molecular design strategy for predictable emission color tuning should be established. Here{,} we have developed a general strategy for a wide-range spectral tuning of imidazole-based ESIPT materials based on three different strategies - introduction of a nodal plane model{,} extension of effective conjugation length{,} and modification of heterocyclic rings. A series of nine ESIPT molecules were designed{,} synthesized and comprehensively investigated for their characteristic emission properties. All these molecules commonly showed no clear and transparent visible range absorption with no absorption color{,} but showed different colors of intense photoluminescence over broad visible regions from 450 nm (HPI) to 630 nm (HPNO) depending on their molecular structure. With the aid of density functional theory and time-dependent DFT calculations using M06{,} wB97XD{,} and B3LYP parameters with the 6-31G(d{,}p) basis set{,} these tuned emission bands of nine emitters were assigned from the stabilized excited state conformations that were derived from modified molecular structures.}, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2013-11-25 18:53:50 +0000}, + Date-Modified = {2013-11-25 18:54:00 +0000}, + Doi = {10.1039/C2CP23894B}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8878-8884}, + Publisher = {The Royal Society of Chemistry}, + Title = {Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules}, + Url = {http://dx.doi.org/10.1039/C2CP23894B}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23894B}} + +@article{Yan12, + Abstract = {Four new donor-[small pi]-acceptor organic dyes (YF01-04){,} containing naphthalene-substituted amines as an electron donor and cyanoacrylic acid as an electron acceptor{,} were designed and synthesized{,} and their photophysical properties and dye-sensitized solar cells (DSCs) performances were characterized. Dyes YF02 and YF04{,} with 2{,}6-disubstituted naphthalene frameworks{,} were superior than their analog dyes YF03 and YF01{,} having 1{,}2-disubstituted naphthalene moiety{,} in incident-photo-to-current conversion efficiency (IPCE) and total solar-to-electric conversion efficiency ([small eta]). The DSCs based on YF02{,} comprised of diphenylamine moiety as the donor{,} produced the highest [small eta] of 5.29% compared to 4.03% of the analog dye YF04{,} which has pyrrolidine as the donor. Remarkably{,} a high open-circuit photovoltage (Voc) of 0.799-0.807 V was achieved in the cases of YF02-03{,} which have diphenylamine-donors. To better understand the structure-property relationship for DSCs application{,} molecular modelling was performed on YF01-04 and vertical electronic excitations were calculated using long-range corrected energy functional WB97XD and CAM-B3LYP at the basis set level DGDZVP{,} which were in excellent agreement with the experimental results. Moreover{,} the equilibrium molecular geometries of dyes YF01-04 were calculated at the density function theory (DFT) level using the hybrid energy functional B3LYP and basis set DGDZVP. The torsion angles ([small theta]) between the naphthalene moiety and diphenylamine donor in YF02 and YF03 were more twisted than that of the pyrrolidine-donor dyes YF01 and YF04{,} precluding efficient intermolecular [small pi]-[small pi] charge transfer{,} which translated into high Voc. Compared to the reference dye TA-St-CA{,} which is based on diphenylamine as an electron donor linked to a phenyl ring{,} YF02 achieved higher Voc{,} which indicated that naphthalene substituted with diphenylamine is more efficient in retarding charge recombinations.}, + Author = {Yang, Fan and Akhtaruzzaman, Md. and Islam, Ashraful and Jin, Tienan and El-Shafei, Ahmed and Qin, Chuanjiang and Han, Liyuan and Alamry, Khalid A. and Kosa, Samia A. and Hussein, Mahmoud A. and Asiri, Abdullah Mohamed and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:52:03 +0000}, + Date-Modified = {2013-11-25 18:52:07 +0000}, + Doi = {10.1039/C2JM34363K}, + Issue = {42}, + Journal = {J. Mater. Chem.}, + Pages = {22550-22557}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structure-property relationship of naphthalene based donor-[small pi]-acceptor organic dyes for dye-sensitized solar cells: remarkable improvement of open-circuit photovoltage}, + Url = {http://dx.doi.org/10.1039/C2JM34363K}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM34363K}} + +@article{Ped10, + Abstract = {The absorption and emission properties as well as the electronic structure in the ground (S0) and excited (S1) states of tetramethylrhodamine isothiocyanate (TRITC) fluorophore molecule have been investigated by time-dependent density functional theory (TD-DFT). The effect of water and ethanol solvents on the structure and optical properties of the dye was taken into account by using both explicit and implicit solvent models{,} as well as combinations of them.Different hybrid and long range corrected functionals have been tested in reproducing absorption and emission transition energies. It has been found that the B3LYP functional coupled with mixed explicit/implicit solvent models reproduces correctly experimental data concerning both the solvent and Stokes shifts. This work presents a first step to a more challenging project devoted to the development of integrated multiscale approaches and protocols for studying optical properties of fluoroprobes embedded in biological systems and/or encapsulated in nanoparticles of technological interest.}, + Author = {Pedone, Alfonso and Bloino, Julien and Monti, Susanna and Prampolini, Giacomo and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:42:51 +0000}, + Date-Modified = {2013-11-25 17:42:56 +0000}, + Doi = {10.1039/B920255B}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1000-1006}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study}, + Url = {http://dx.doi.org/10.1039/B920255B}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920255B}} + +@article{Ped12, + Abstract = { The encapsulation of organic dye molecules in silica-based nanostructures leads to composite materials with novel optical properties and a wide range of applications in the field of nanotechnology. The design of new dye-doped silica-based devices requires a deep understanding of how host--guest interactions affect the optical properties and stability of the dye/silica assembly. In this work, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the effect of the host--guest interactions on the structural, optical, and electronic properties of two 7-aminocoumarin dyes (labeled C339 and C340) incorporated into MCM-41. Our calculations show that the interaction of the carbonyl groups of the coumarin molecules with the silanol groups on the silica surface is responsible for the dye stabilization and is strengthened upon photoexcitation. As a result, the computed absorption and emission spectra of the incorporated dyes are red-shifted compared to those in toluene, in perfect agreement with experimental measurements. The computed electronic spectra reproduce well both the solvatochromic and Stokes shifts of the dye molecule in toluene and MCM-41, and also, the band-shape can be reconstructed by simply including the vibrational fine structure associated to the electronic transition. }, + Author = {Pedone, Alfonso and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:40:37 +0000}, + Date-Modified = {2015-03-18 13:54:09 +0000}, + Doi = {10.1021/jp305294u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp305294u}, + Journal = {J. Phys. Chem. C}, + Pages = {17807-17818}, + Title = {Role of Host--Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp305294u}} + +@article{Hua12, + Author = {Dandan Huang and Yinghui Chen and Jianzhang Zhao}, + Date-Added = {2013-11-25 16:02:15 +0000}, + Date-Modified = {2013-11-25 16:02:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Stokes shift}, + Number = {3}, + Pages = {732 - 742}, + Title = {Access to a large stokes shift in functionalized fused coumarin derivatives by increasing the geometry relaxation upon photoexcitation: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Volume = {95}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}} + +@article{Xie12, + Author = {Lijuan Xie and Yinghui Chen and Wenting Wu and Huimin Guo and Jianzhang Zhao and Xuerong Yu}, + Date-Added = {2013-11-25 15:56:35 +0000}, + Date-Modified = {2013-11-25 15:56:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Photophysics}, + Number = {3}, + Pages = {1361 - 1369}, + Title = {Fluorescent coumarin derivatives with large stokes shift, dual emission and solid state luminescent properties: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}} + +@article{Agr11, + Abstract = {Using Time-Dependent Density Functional Theory (TD-DFT){,} we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins{,} namely{,} NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover{,} we have also investigated the effect of deprotonation of the sensitizers{'} carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.}, + Author = {Agrawal, Saurabh and Dev, Pratibha and English, Niall J. and Thampi, K. Ravindranathan and MacElroy, J. M. D.}, + Date-Added = {2013-11-25 15:26:28 +0000}, + Date-Modified = {2013-11-25 15:26:33 +0000}, + Doi = {10.1039/C1JM10953G}, + Issue = {30}, + Journal = {J. Mater. Chem.}, + Pages = {11101-11108}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1JM10953G}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1JM10953G}} + +@article{Imp07c, + Author = {Improta, Roberto and Barone, Vincenzo and Santoro, Fabrizio}, + Date-Added = {2013-11-25 15:05:01 +0000}, + Date-Modified = {2013-11-25 15:05:12 +0000}, + Doi = {10.1021/jp7098569}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp7098569}, + Journal = {J. Phys. Chem. B}, + Number = {51}, + Pages = {14080-14082}, + Title = {Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp7098569}} + +@article{San11b, + Author = {S{\'a}nchez-de-Armas, Roc{\'\i}o and Oviedo, Jaime and San Miguel, Miguel {\'A}ngel and Sanz, Javier Fdez.}, + Date-Added = {2013-11-25 14:57:13 +0000}, + Date-Modified = {2013-11-25 14:57:31 +0000}, + Doi = {10.1021/jp201233y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp201233y}, + Journal = {J. Phys. Chem. C}, + Number = {22}, + Pages = {11293-11301}, + Title = {Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp201233y}} + +@article{Liu08, + Author = {Liu, Yufang and Ding, Junxia and Shi, Deheng and Sun, Jinfeng}, + Date-Added = {2013-11-25 14:55:20 +0000}, + Date-Modified = {2015-03-18 13:53:22 +0000}, + Doi = {10.1021/jp8022919}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8022919}, + Journal = {J. Phys. Chem. A}, + Pages = {6244-6248}, + Title = {Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp8022919}} + +@article{Sul03, + Abstract = {We present a hybrid time-dependent density functional/molecular mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and solution. As solvation is described through a molecular approach{,} the effects due to the inhomogeneities of the electric field of the solvent molecules are fully included. We focus on the ground state and first excited singlet state properties of C151{,} C35 and C153{,} three aminocoumarins for which a homogeneous set of experimental data is available. Our approach is able to give quantitative information on the redshifts in water and acetonitrile{,} two solvents which show different H-bonding properties. In addition{,} it is able to quantify the effects of chemical substituents{,} such as the spectral redshift due to the increased alkylation at the amino position.}, + Author = {Sulpizi, M. and Carloni, P. and Hutter, J. and Rothlisberger, U.}, + Date-Added = {2013-11-25 14:54:23 +0000}, + Date-Modified = {2013-11-25 14:54:26 +0000}, + Doi = {10.1039/B305846H}, + Issue = {21}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4798-4805}, + Publisher = {The Royal Society of Chemistry}, + Title = {A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution}, + Url = {http://dx.doi.org/10.1039/B305846H}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B305846H}} + +@unpublished{zzz-tdrev-1, + Date-Added = {2013-11-25 14:43:44 +0000}, + Date-Modified = {2013-11-25 14:43:44 +0000}, + Note = {Note that these results have been obtained with the widely available LR(equilibrium) PCM model. Calculations with more refined solvation models can be found in the original papers.}} + +@article{Ann13, + Author = {Fr{\'e}deric B. Anne and Florent D. Purpan and Denis Jacquemin}, + Date-Added = {2013-11-25 13:30:11 +0000}, + Date-Modified = {2013-11-25 13:30:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {52 - 56}, + Title = {Charge-transfer in quasilinear push--pull polyene chains}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Volume = {581}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}} + +@article{Rei12, + Abstract = { The structural and electronic properties of three carbazole containing copolymers used in organic photovoltaic applications, poly[N-1-octylnonyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT), poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzothiadiazole)] (PCBT), and poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzoselenadiazole)] (PCBSe) have been studied using resonance Raman (RR) and transient absorption (TA) spectroscopies and density functional theory (DFT) calculations. Enhancement of Raman modes centered on the acceptor unit when a Raman excitation wavelength is coincident with lowest energy electronic excitation suggests that the excitation involves charge transfer from the carbazole donor to the varying benzodiazole acceptors. The pattern of the enhancement when the excitation wavelength is coincident with the higher energy transition indicates that this transition is Ï€ to Ï€* in nature; this is consistent with TD-DFT calculations. Nanosecond transient absorption studies show long-lived excited state signals for PCDTBT (126 $\pm$ 4 ns and 1.56 $\pm$ 0.1 μs) and PCBSe (1.82 $\pm$ 0.1 μs), suggesting that population of the triplet state is appreciable. No transient signal could be detected in PCBT. B3LYP TD-DFT calculations of the monomer through to the hexamer indicate a broadly delocalized excited state orbital for PCDTBT as indicated by the linear decrease in excitation energy with an increased number of repeat units, while for PCBSe and PCBT, the reduction in excitation is sublinear. The highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) of PCBSe and PCBT polymers compared to PCDTBT are similarly diffuse, but the population of higher order orbitals is decreased when compared with PCDTBT. CAM-B3LYP calculations reduce the delocalization of the frontier orbitals and show less reduction in excitation energy with additional repeat units for each polymer. }, + Author = {Reish, Matthew E. and Nam, Sanghun and Lee, Wonho and Woo, Han Young and Gordon, Keith C.}, + Date-Added = {2013-11-25 13:26:21 +0000}, + Date-Modified = {2013-11-25 13:26:30 +0000}, + Doi = {10.1021/jp307552z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307552z}, + Journal = {J. Phys. Chem. C}, + Number = {40}, + Pages = {21255-21266}, + Title = {A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D--A Type Copolymers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307552z}} + +@article{Ait10, + Abstract = { The effects of a static external electric field on the ground state electronic structure of a porphine−quinone (PQ) complex have been studied by using density functional theory (DFT). The energies of the excited states have been calculated with time-dependent density functional theory (TDDFT) and with the approximate coupled cluster singles and doubles (CC2) method. The geometries of porphine and quinone have been optimized with B3LYP. The influence of the external electric field on the PQ complex has been studied at six different intermolecular distances between 2.5 and 5.0 {\AA} with the BH&HLYP functional. An external electric field clearly affects the orbitals localized mostly on quinone but not the orbitals localized on porphine. Additionally, the effect of the external field increases with the increasing intermolecular distance. The optical absorption spectrum of porphine obtained by using the BH&HLYP functional is consistent with the Gouterman model and with the spectrum previously calculated with CAM-B3LYP. The potential energy curves of the Q and B states and the lowest charge transfer (CT) states of the PQ complex calculated by using the BH&HLYP with TDDFT functional have also been compared with those obtained with the CC2 method. Both methods show that the lowest CT state is clearly above the Q states when no external field is applied. Therefore, when the Q states of a porphine−quinone system are excited, the conical intersection is not possible and cannot thus provide a path for electron transfer (ET). The calculations show that the Q and B states are affected by the field much less than the lowest CT state. Consequently, the calculations show that the CT state crosses the Q and B states at certain field strengths. Thus, it is possible that the external electric field triggers ET in porphine−quinone systems via conical intersection. }, + Author = {Aittala, Pekka J. and Cramariuc, Oana and Hukka, Terttu I.}, + Date-Added = {2013-11-25 13:24:14 +0000}, + Date-Modified = {2013-11-25 13:24:28 +0000}, + Doi = {10.1021/ct9003417}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct9003417}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {805-816}, + Title = {Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct9003417}} + +@article{Pet10, + Author = {Petsalakis, I. D. and Georgiadou, D. G and Vasilopoulou, M. and Pistolis, G. and Dimotikali, D. and Argitis, P. and Theodorakopoulos, G.}, + Date-Added = {2013-11-25 13:23:49 +0000}, + Date-Modified = {2013-11-25 13:24:08 +0000}, + Doi = {10.1021/jp100338d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100338d}, + Journal = {J. Phys. Chem. A}, + Number = {17}, + Pages = {5580-5587}, + Title = {Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red ``Push−Pull'' Emitters, 4-Dimethylamino-4′-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100338d}} + +@article{Bah11, + Author = {Baheti, Abhishek and Singh, Prachi and Lee, Chuan-Pei and Thomas, K. R. Justin and Ho, Kuo-Chuan}, + Date-Added = {2013-11-25 13:19:39 +0000}, + Date-Modified = {2013-11-25 13:19:54 +0000}, + Doi = {10.1021/jo200501b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200501b}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {4910-4920}, + Title = {2,7-Diaminofluorene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effect of Auxiliary Donor on Optical and Electrochemical Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200501b}} + +@article{Gov09, + Author = {Govind, Niranjan and Valiev, Marat and Jensen, Lasse and Kowalski, Karol}, + Date-Added = {2013-11-25 12:46:40 +0000}, + Date-Modified = {2013-11-25 12:46:52 +0000}, + Doi = {10.1021/jp902118k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp902118k}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19405520}, + Number = {21}, + Pages = {6041-6043}, + Title = {Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp902118k}} + +@article{Pas10b, + Abstract = { A comprehensive theoretical study on the electronic absorption spectra of a representative group of organic dyes (L0, D4, D5, C217, and JK2) employed in dye-sensitized solar cell devices is reported. A benchmark evaluation on different time-dependent density functional theory (TDDFT) approaches with respect to high-level correlated coupled cluster (CC) and multireference perturbation theory (MRPT) benchmark calculations is performed in the gas phase. The benchmark results indicate that TDDFT calculations using the hybrid MPW1K and the long-range correct CAM-B3LYP functionals represent a valuable tool of comparable accuracy to that of the much more computationally demanding ab initio methods. Thus, the problem of the comparison between the calculated excitation energies and the measured absorption maximum wavelengths has been addressed employing the MPW1K functional and including the solvation effects by a polarizable continuum model. The present results show that taking into account the chemical and physical phenomena occurring in solution (i.e., protonation/deprotonation of the carboxylic function and the explicit solute−solvent interactions) is of crucial importance for a meaningful comparison between the calculated and the experimental absorption spectra. Our investigation paves the way to the reliable computational design and predictive screening of organic dye sensitizers, even before their synthesis, in analogy to what has been achieved for transition-metal complexes. }, + Author = {Pastore, Mariachiara and Mosconi, Edoardo and De Angelis, Filippo and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-25 12:29:29 +0000}, + Date-Modified = {2013-11-25 12:29:41 +0000}, + Doi = {10.1021/jp100713r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100713r}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {7205-7212}, + Title = {A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100713r}} + +@article{Gui13b, + Abstract = { A new index is defined with the aim of further exploring the metric of excited electronic states in the framework of the time-dependent density functional theory. This descriptor, called Δr, is based on the charge centroids of the orbitals involved in the excitations and can be interpreted in term of the hole--electron distance. The tests carried out on a set of molecules characterized by a significant number of charge-transfer excitations well illustrate its ability in discriminating between short (Δr ≤ 1.5 {\AA}) and long-range (Δr ≥ 2.0 {\AA}) excitations. On the basis of the well-known pitfalls of TD-DFT, its values can be then associated to the functional performances in reproducing different type of transitions and allow for the definition of a ``trust radius'' for GGA and hybrid functionals. The study of other systems, including some well-known difficult cases for other metric descriptors, gives further evidence of the high discrimination power of the proposed index. The combined use with other density or orbital-based descriptors is finally suggested to have a reliable diagnostic test of TD-DFT transitions. }, + Author = {Guido, Ciro A. and Cortona, Pietro and Mennucci, Benedetta and Adamo, Carlo}, + Date-Added = {2013-11-25 12:05:41 +0000}, + Date-Modified = {2013-11-25 12:05:55 +0000}, + Doi = {10.1021/ct400337e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400337e}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3118-3126}, + Title = {On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400337e}} + +@article{Bev09, + Abstract = {The interest in squaraine compounds{,} a relatively old class of cyanine-like dyes{,} has been recently renewed due to their potential usefulness in a large number of technologically relevant fields such as two photon absorbing materials{,} field effect transistors{,} solar cells{,} NIR emitting fluorescent probes and sensitizers for photo dynamic therapy. In the case of symmetric compounds{,} the squaraine electronic structure is reminiscent of that of symmetric cyanines. In the case of nonsymmetric squaraines the HOMO-LUMO transition is characterized by a charge transfer component responsible for a sometimes sizeable band broadening{,} also reflected in a relevant second order nonlinear optical behaviour. The aim of the present paper is the design{,} synthesis and multidisciplinary characterization of a series of nonsymmetrical heterocycle-based squaraines{,} a study directed towards a general understanding of the deviation from the cyanine limit in this class of dyes. We exploit the electric field induced second harmonic generation technique as a tool for the charge transfer character evaluation and{,} together with other hints coming from UV-Vis{,} NMR and cyclic voltammetry{,} we show how the directionality of the HOMO-LUMO excitation can be characterized and accounted for in terms of the most relevant contribution of canonical structures for the squaraine ground state description. DFT/TDDFT calculations provide further insight to the electronic structure of representative compounds.}, + Author = {Beverina, Luca and Ruffo, Riccardo and Patriarca, Giorgio and De Angelis, Filippo and Roberto, Dominique and Righetto, Stefania and Ugo, Renato and Pagani, Giorgio A.}, + Date-Added = {2013-11-25 11:37:34 +0000}, + Date-Modified = {2013-11-25 11:37:38 +0000}, + Doi = {10.1039/B914716K}, + Issue = {43}, + Journal = {J. Mater. Chem.}, + Pages = {8190-8197}, + Publisher = {The Royal Society of Chemistry}, + Title = {Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes}, + Url = {http://dx.doi.org/10.1039/B914716K}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B914716K}} + +@article{Mas13d, + Abstract = {A water soluble Lemke chromophore derivative shows an unusual polarity dependence of its emission efficiency{,} leading to strong red-NIR fluorescence in water when fitted with appropriate water-solubilizing polymer chains. In this edge article{,} the synthesis of the chromophore is described. The dependence of its fluorescence on solvent polarity is investigated experimentally and rationalized on the basis of ab initio calculations. Finally{,} we demonstrate that this chromophore is a valuable candidate for in vivo two-photon imaging of cerebral vasculature{,} with two-photon absorption and emission in the biological transparency window.}, + Author = {Massin, Julien and Charaf-Eddin, Azzam and Appaix, Florence and Bretonniere, Yann and Jacquemin, Denis and van der Sanden, Boudewijn and Monnereau, Cyrille and Andraud, Chantal}, + Date-Added = {2013-11-25 11:35:51 +0000}, + Date-Modified = {2013-11-25 11:36:03 +0000}, + Doi = {10.1039/C3SC22325F}, + Issue = {7}, + Journal = {Chem. Sci.}, + Pages = {2833-2843}, + Publisher = {The Royal Society of Chemistry}, + Title = {A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging}, + Url = {http://dx.doi.org/10.1039/C3SC22325F}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC22325F}} + +@article{Zha09d, + Author = {Xiang-Han Zhang and Lan-Ying Wang and Gao-Hong Zhai and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:28:39 +0000}, + Date-Modified = {2013-11-25 11:29:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Solvent effect}, + Number = {1--3}, + Pages = {50 - 55}, + Title = {The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Volume = {906}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}} + +@article{Fu09, + Abstract = {Four asymmetric monomethine indocyanine dyes were rapidly synthesized by the condensation of indole quaternary salts with 2-methylthio quinoline quaternary salt in the presence of triethylamine under solvent-free, microwave irradiation. The effects of microwave power and irradiation time on yield were examined. The products were identified using elemental analysis, IR, MS, UV--Vis spectra, 1H and 13C NMR. The absorption of the dyes was investigated both experimentally and theoretically. Calculations performed using a combination of the time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) reproduced the Ï€ â†’ Ï€âˆ— type absorption bands of the dyes. Multiple linear regression, applied to the theoretical absorption maxima in different solvents, fitted well with experimental data. Resonance frequency calculations were undertaken to study the \{IR\} spectra of the dyes and the calculated results were in good accordance with experimental values. }, + Author = {Yi-Le Fu and Wei Huang and Chun-Lan Li and Lan-Ying Wang and Yong-Sheng Wei and Yi Huang and Xiang-Han Zhang and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:26:51 +0000}, + Date-Modified = {2013-11-25 11:27:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT/PCM}, + Number = {3}, + Pages = {409 - 415}, + Title = {Monomethine cyanine dyes with an indole nucleus: Microwave-assisted solvent-free synthesis, spectral properties and theoretical studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}} + +@article{Gei09, + Abstract = {An optimized unsymmetrical squaraine dye 5-carboxy-2-[[3-[(2,3-dihydro-1, 1-dimethyl-3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene]methyl]-3,3-dimethyl-1-octyl-3H-indolium (SQ02) with carboxylic acid as anchoring group is synthesized for dye-sensitized solar cells (DSCs). Although the Ï€-framework of SQ02 is insignificantly extended compared to its antecessor squaraine dye SQ01, photophysical measurements show that the new sensitizer has a much higher overall conversion efficiency η of 5.40% which is improved by 20% when compared to SQ01. UV-vis spectroscopy, cyclic voltammetry and time dependent density functional theory calculations are accomplished to rationalize the higher conversion efficiency of SQ02. A smaller optical band gap including a higher molar absorption coefficient leads to improved light harvesting of the solar cell and a broadened photocurrent spectrum. Furthermore, all excited state orbitals relevant for the Ï€--Ï€* transition in SQ02 are delocalized over the carboxylic acid anchoring group, ensuring a strong electronic coupling to the conduction band of TiO2 and hence a fast electron transfer.}, + Author = {Geiger, Thomas and Kuster, Simon and Yum, Jun-Ho and Moon, Soo-Jin and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael and N{\"u}esch, Frank}, + Date-Added = {2013-11-25 11:24:40 +0000}, + Date-Modified = {2013-11-25 11:25:05 +0000}, + Doi = {10.1002/adfm.200900231}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Dye-sensitized solar cells, Organic sensitizers, Squaraine dye}, + Number = {17}, + Pages = {2720--2727}, + Publisher = {WILEY-VCH Verlag}, + Title = {Molecular Design of Unsymmetrical Squaraine Dyes for High Efficiency Conversion of Low Energy Photons into Electrons Using TiO2 Nanocrystalline Films}, + Url = {http://dx.doi.org/10.1002/adfm.200900231}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200900231}} + +@article{Gui07b, + Author = {Maxime Guillaume and Vincent Li{\'e}geois and Beno{\^\i}t Champagne and Freddy Zutterman}, + Date-Added = {2013-11-25 10:06:54 +0000}, + Date-Modified = {2013-11-25 10:07:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {165 - 169}, + Title = {Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Volume = {446}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}} + +@article{Val12b, + Author = {Valleau, St{\'e}phanie and Saikin, Semion K. and Yung, Man-Hong and Guzik, Al{\'a}n Aspuru}, + Date-Added = {2013-11-25 10:05:22 +0000}, + Date-Modified = {2013-11-25 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4732122}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {-}, + Title = {Exciton transport in thin-film cyanine dye J-aggregates}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4732122}} + +@article{Bam10, + Author = {Bamgbelu, Anu and Wang, Jing and Leszczynski, Jerzy}, + Date-Added = {2013-11-25 10:02:44 +0000}, + Date-Modified = {2013-11-25 10:05:19 +0000}, + Doi = {10.1021/jp908485z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp908485z}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20155959}, + Number = {10}, + Pages = {3551-3555}, + Title = {TDDFT Study of the Optical Properties of Cy5 and Its Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp908485z}} + +@article{Gon09, + Author = {Gon{\c c}alves, M. Sameiro T.}, + Date-Added = {2013-11-25 09:09:03 +0000}, + Date-Modified = {2013-11-25 09:09:14 +0000}, + Doi = {10.1021/cr0783840}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr0783840}, + Journal = {Chem. Rev.}, + Note = {PMID: 19105748}, + Number = {1}, + Pages = {190-212}, + Title = {Fluorescent Labeling of Biomolecules with Organic Probes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr0783840}} + +@article{Wan06, + Abstract = {The use of labelling or staining agents has greatly assisted the study of complex biological interactions in the field of biology. In particular, fluorescent labelling of biomolecules has been demonstrated as an indispensable tool in many biological studies. Types of fluorescent labelling agents that are commonly used include conventional classes of organic fluorophores such as fluorescein and cyanine dyes, as well as newer types of inorganic nanoparticles such as QDs, and novel fluorescent latex/silica nanobeads. The newer classes of fluorescent labels are gaining increasing popularity in place of their predecessors due to their better optical properties such as possessing an enhanced photostability and a larger Stokes shift over conventional organic fluorophores, for example. This paper gives an overview of the recent advances on these luminescent nanomaterials with emphases on their optical characteristics that are crucial in fluorescence microscopy, both advantages and limitations in their usage as well as challenges they face, and puts forward the future direction of fluorescent labels in the area of biolabelling.}, + Author = {Feng Wang and Wee Beng Tan and Yong Zhang and Xianping Fan and Minquan Wang}, + Date-Added = {2013-11-25 09:08:39 +0000}, + Date-Modified = {2013-11-25 09:08:45 +0000}, + Journal = {Nanotechnology}, + Number = {1}, + Pages = {R1}, + Title = {Luminescent nanomaterials for biological labelling}, + Url = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}, + Volume = {17}, + Year = {2006}, + Bdsk-Url-1 = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}} + +@article{Jac07k, + Author = {Jacquemin, D. and Perp\`ete, E. A and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Date-Added = {2013-11-24 15:57:43 +0000}, + Date-Modified = {2013-11-24 15:58:26 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {3--6}, + Title = {Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation}, + Volume = {448}, + Year = {2007}} + +@article{Gan13, + Abstract = { The asymmetric isonaphthalene imide, 3-[(4-nitrophenyl)imino]-1H,3H-benzo[de]isochromen-1-one was obtained by condensation of 1,8-naphthoylchloride with p-nitroaniline in the presence of pyridine. The crystal structure and vibrational and electronic absorption spectra are reported. The emission spectrum of the crystalline phase demonstrates dual luminescence, with short and long wavelength components, while only the short wavelength component is present in chloroform solution. The geometrical and electronic structures of the ground and excited states of the molecule are investigated using density functional theory methods. Dual fluorescence is explained in terms of the excited states of different nature. The spectroscopic properties of newly synthesized compounds for possible biosensor applications are discussed. }, + Author = {Ganin, Eduard V. and Masunov, Art{\"e}m E. and Siminel, Anatolii V. and Fonari, Marina S.}, + Date-Added = {2013-11-24 15:34:23 +0000}, + Date-Modified = {2013-11-24 15:34:32 +0000}, + Doi = {10.1021/jp402016j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp402016j}, + Journal = {J. Phys. Chem. C}, + Number = {35}, + Pages = {18154-18162}, + Title = {Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp402016j}} + +@article{Bag13, + Author = {Subhendu Sekhar Bag and Manoj Kumar Pradhan and Rajen Kundu and Subhashis Jana}, + Date-Added = {2013-11-24 15:19:55 +0000}, + Date-Modified = {2013-11-24 15:20:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}, + Issn = {0960-894X}, + Journal = {Bioorg. Med. Chem. Lett.}, + Keywords = {Switch-on sensing}, + Number = {1}, + Pages = {96 - 101}, + Title = {Highly solvatochromic fluorescent naphthalimides: Design, synthesis, photophysical properties and fluorescence switch-on sensing of ct-DNA}, + Url = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}} + +@article{Ran12, + Abstract = { To determine the energetic feasibility of the mechanisms involved in the generation of the fluorescent species in red fluorescent proteins LSSmKate1 and LSSmKate2 developed by Piatkevich et al. ( Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 5369 − 5374 and J. Am. Chem. Soc. 2010, 132, 10762--10770 ), a potential energy scan for the respective reaction coordinates was performed in large cluster models including the surroundings of the chromophores, based on the respective crystallographic structures, using DFT and TDDFT. The predicted absorption wavelengths agree to within 5 nm with experiment, thus confirming the accuracy of the calculational level and modeling done. In both proteins, it was found that the adiabatic electronic state with the largest oscillator strength at the Franck--Condon region was not the one from which fluorescence could occur in the products. A diabatization procedure was used to determine an approximate photoactive state, based on selecting the state with the largest oscillator strength throughout. For LSSmKate1, this led to a rather flat potential energy profile but still did not predict a minimum in the product side. It is suggested that relaxation processes, absent from the model, could bring about such a minimum. LSSmKate2, on the other hand, clearly displays a favorable exoergic process in the photoactive state, and its double-proton transfer can be described as concerted but highly asynchronous, involving a barrier in the transfer of the first proton. In this way, the model provides strong support for the mechanism proposed for LSSmKate2. }, + Author = {Randino, Carlos and Moreno, Miquel and Gelabert, Ricard and Lluch, Jos{\'e} M.}, + Date-Added = {2013-11-21 15:07:22 +0000}, + Date-Modified = {2013-11-21 15:07:31 +0000}, + Doi = {10.1021/jp3104134}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3104134}, + Journal = {J. Phys. Chem. B}, + Number = {49}, + Pages = {14302-14310}, + Title = {Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3104134}} + +@article{Ort10, + Author = {Ortiz-S{\'a}nchez, Juan Manuel and Gelabert, Ricard and Moreno, Miquel and Lluch, Jos{\'e} M. and Anglada, Josep M. and Bofill, Josep M.}, + Date-Added = {2013-11-21 15:04:14 +0000}, + Date-Modified = {2013-11-21 15:04:26 +0000}, + Doi = {10.1002/chem.200903440}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridyls, computer chemistry, conical intersections, photochemistry, proton transfer, reaction mechanisms}, + Number = {22}, + Pages = {6693--6703}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study}, + Url = {http://dx.doi.org/10.1002/chem.200903440}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200903440}} + +@article{Mor13, + Abstract = {A thorough analysis of the single and double proton transfer and the internal rotations of neutral indigo and its dianionic leucoindigo form has been performed for the ground and first singlet excited electronic states using{,} respectively{,} DFT and TDDFT state-of-the-art methods. Our theoretical analysis discloses that the diketo isomer is the most stable one in the ground state of indigo but not in leucoindigo where the dienol minimum is more stable. Single and double proton transfer processes are not energetically favored in the ground electronic state but a single proton transfer gives a more stable tautomer in the excited electronic state of indigo whereas a double proton transfer is energetically favorable in the excited state of leucoindigo. The internal rotations are not thermodynamically allowed except for the keto-enol tautomer where a full rotation of the inter-ring C-C bond leads to another stable keto-enol structure. A preliminary analysis of the plausible conical intersections for both indigo and leucoindigo allows the discussion of the likely deactivation paths that will follow light irradiation. Our results point to a very different photochemistry of the two molecules. For indigo the proton transfer can only take place through tunneling so the main deactivation path would involve a conical intersection accessed directly upon internal rotation of the keto-keto tautomer. For leucoindigo a richer photochemistry is expected as the single and double proton transfer processes are energetically open. The more favorable path involves single proton transfer followed by a trans to cis isomerization and a second proton transfer. This process competes on equal grounds with several non-radiative decays through conical intersections. All these results are in agreement with the experimental facts known to date.}, + Author = {Moreno, Miquel and Ortiz-Sanchez, Juan Manuel and Gelabert, Ricard and Lluch, Jose M.}, + Date-Added = {2013-11-21 15:02:08 +0000}, + Date-Modified = {2013-11-21 15:02:12 +0000}, + Doi = {10.1039/C3CP52763H}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20236-20246}, + Publisher = {The Royal Society of Chemistry}, + Title = {A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms}, + Url = {http://dx.doi.org/10.1039/C3CP52763H}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52763H}} + +@article{Zha13d, + Author = {Zhang, Mingzhen and Yang, Dapeng and Ren, Baiping and Wang, Dandan}, + Date-Added = {2013-11-21 14:44:42 +0000}, + Date-Modified = {2013-11-21 14:44:46 +0000}, + Doi = {10.1007/s10895-013-1195-9}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Excited state; Hydrogen bond; Proton transfer; ESIPT; TDDFT}, + Language = {English}, + Number = {4}, + Owner = {houari-y}, + Pages = {761-766}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing}, + Url = {http://dx.doi.org/10.1007/s10895-013-1195-9}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1195-9}} + +@article{Tri13, + Abstract = { In order to investigate experimentally observed phototautomerization + of gas-phase cytosine, several excited-state tautomerization mechanisms + were characterized at the EOM-CCSD and TDDFT levels. All pathways + that took place exclusively on the S1 surface were found to have + significant barriers that were much higher than the barriers involved + in radiationless decay of cytosine tautomers through conical intersections + back to the ground state; tautomerization in this fashion cannot + compete with radiationless relaxation. However, an alternative possibility + is that the conical intersections that facilitate radiationless decay + could also facilitate tautomerization. Barrierless pathways indicate + that it is energetically possible that bifurcation at the conical + intersections can lead to a subset of the population reaching different + tautomers. This could be an explanation for the observed tautomerization + of keto cytosine after exposure to low-energy UV light. }, + Author = {Triandafillou, Catherine G. and Matsika, Spiridoula}, + Date-Added = {2013-11-21 14:43:48 +0000}, + Date-Modified = {2013-11-21 14:44:20 +0000}, + Doi = {10.1021/jp407758w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp407758w}, + Journal = {J. Phys. Chem. A}, + Note = {10.1021/jp407758w}, + Number = {46}, + Owner = {houari-y}, + Pages = {12165--12174}, + Timestamp = {2013.11.21}, + Title = {Excited-State Tautomerization of Gas-Phase Cytosine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp407758w}} + +@article{Sob99, + Abstract = {Potential-energy profiles along the minimum-energy reaction path for + intramolecular proton transfer in the [small pi][small pi]* excited + state have been calculated for the title compounds. The CASSCF and + CIS electronic-structure methods have been employed for excited-state + geometry optimization. Single-point energy calculations along the + reaction path have been performed using the CASPT2 and TDDFT methods. + The TDDFT method has been tested against accurate CASSCF and CASPT2 + data for malonaldehyde. CASPT2 yields transition energies for photon + absorption and emission which are in excellent agreement with experimental + data (within 0.2 eV). The CASPT2 potential energy functions exhibit{,} + however{,} artifactual kinks (on a scale of a single kcal mol) which + reflect inherent limitations of the CASSCF-based perturbation approach. + TDDFT yields potential-energy functions which are essentially parallel + to the CASPT2 functions and free of artifacts. Transition energies + for absorption and emission are systematically overestimated{,} however{,} + by about 0.5 eV in TDDFT. For all three title compounds{,} a barrierless + [small pi][small pi]* potential-energy function is predicted. The + location of the [small pi][small pi]* minimum varies from near-enol + in salicylic acid to near-keto in 7-hydroxy-1-indanone.}, + Author = {L. Sobolewski, Andrzej and Domcke, Wolfgang}, + Date-Added = {2013-11-21 14:42:28 +0000}, + Date-Modified = {2013-11-21 14:42:34 +0000}, + Doi = {10.1039/A902565K}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Owner = {houari-y}, + Pages = {3065-3072}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2013.11.21}, + Title = {Abinitio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde{,} salicylic acid and 7-hydroxy-1-indanone}, + Url = {http://dx.doi.org/10.1039/A902565K}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A902565K}} + +@article{Sek13, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) in salicylideneaniline + (SA) and selected derivatives substituted in the para position of + the anilino group have been investigated by femtosecond time-resolved + photoelectron spectroscopy (TRPES) and time-dependent density functional + theory (TDDFT). SA has a twisted structure at the energetic minimum + of the ground state, but ESIPT is assumed to take place through a + planar structure, although this has not been fully established. The + TRPES studies revealed that the excited-state dynamics within the + S1 band varied significantly with excitation wavelength. At finite + temperatures, the ground state was found to sample a broad range + of torsional angles, from planar to twisted. At lower photon energies + (370 nm), only the planar ground-state molecules were excited, and + the excited-state reaction took place within 50 fs. At higher energies + (350 and 330 nm), predominantly twisted ground-state molecules were + excited: they had to planarize before ESIPT could occur. This process + was found to be slower in methylated SA but did not change significantly + in the brominated and nitrated SAs. These substitution effects on + the decay dynamics can be explained by modifications of the potential + barriers, as predicted by the TDDFT calculations, and support the + mechanism of a twisting motion of the anilino ring prior to ESIPT. + The contribution of another pathway leading to internal conversion + within the enol form was found to be minor at the excitation wavelengths + considered here. }, + Author = {Sekikawa, Taro and Schalk, Oliver and Wu, Guorong and Boguslavskiy, Andrey E. and Stolow, Albert}, + Date-Added = {2013-11-21 14:42:19 +0000}, + Date-Modified = {2013-11-21 14:42:22 +0000}, + Doi = {10.1021/jp4016036}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4016036}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Owner = {houari-y}, + Pages = {2971-2979}, + Timestamp = {2013.11.21}, + Title = {Initial Processes of Proton Transfer in Salicylideneaniline Studied by Time-Resolved Photoelectron Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4016036}} + +@article{Ran11, + Abstract = {The photophysics of N{,}N[prime or minute]-bis(salicylidene)-p-phenylenediamine + (BSP) is analyzed both theoretically and experimentally. The alternative + intramolecular proton-transfer reactions lead to three different + tautomers. We performed DFT and TDDFT calculations to analyze the + topography of the reactions connecting the three tautomers. Deactivation + paths through a Conical Intersection (CI) region are also analyzed + to explain the low fluorescence quantum yield of the phototautomers. + The complex molecular structure of BSP provides a large number of + deactivation paths{,} almost all of them energetically available + following the initial photoexcitation. Femtosecond (fs) time-resolved + emission studies in solution and flash photolysis experiments (nano + to millisecond regime) were performed to get detailed information + on the time domain of the full photocycle. The picture that emerges + by combining theoretical and experimental results shows a very fast + (less than 100 fs) photoinduced single proton transfer process leading + to a phototautomer where a single proton has moved. This species + may deactivate through a low-energy CI leading in about 20 ps to + a rotameric form in the ground state that has a lifetime of several + tens of microseconds in solution. This process competes with another + deactivation path taking place prior to the proton-transfer reaction + which involves a low-energy CI leading to a rotamer of the enol structure. + In the flash photolysis studies{,} the rotamer of the enol structure + was directly identified by the positive transient absorption band + in the 250-260 nm and its lifetime in n-hexane (10 ms) is almost + 3 orders of magnitude longer than the lifetime of the photochrome + (around 40 [small mu ]s). Our findings do not exclude a double proton + transfer reaction in the excited enol form to give a tautomer in + less than 100 fs during the first (impulsive) phase of the reaction + which reverts back to the photoproducts of the simple proton transfer + in 1-3 ps.}, + Author = {Randino, Carlos and Ziolek, Marcin and Gelabert, Ricard and Organero, Juan Angel and Gil, Michal and Moreno, Miquel and Lluch, Jose M. and Douhal, Abderrazzak}, + Date-Added = {2013-11-21 14:41:11 +0000}, + Date-Modified = {2013-11-21 14:41:15 +0000}, + Doi = {10.1039/C1CP21039D}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Owner = {houari-y}, + Pages = {14960-14972}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2013.11.21}, + Title = {Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies}, + Url = {http://dx.doi.org/10.1039/C1CP21039D}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21039D}} + +@article{Pla09, + Abstract = { The excited-state mono- and diproton transfer has been investigated + in the S1 state of [2,2′-bipyridyl]-3,3′-diol using the quantum + mechanical resolution-of-identity second-order approximate coupled-cluster + (RI-CC2) and time-dependent density functional theory (TDDFT) methods. + Static investigation of stationary points and scans of the ππ* + and nÏ€* energy surfaces have been performed. These calculations + show that the concerted diproton transfer in S1 proceeds along a + ridge thus making this process highly unlikely since it will stabilize + toward the unsymmetrical monoproton transfer. A small energy barrier + of about 0.11 eV (RI-CC2 result) between the mono- and diketo structures + is obtained allowing rapid continuation of the proton transfer to + the diketo form. On-the-fly dynamics simulations performed at the + RI-CC2 level confirm this picture. The first proton transfer step + is so fast (7 fs) that it probably cannot be resolved by experimental + techniques. Important participation of the nÏ€* state is predicted. + The present results shed a completely new light on the interpretation + of the experimental results. The simulations clearly show that what + has been experimentally determined as concerted transfer is in fact + a combination of two sequential proton transfers separated by a small + delay below the present experimental resolution. Concerning the second + step of the sequential proton transfer the dynamics calculations + indicate the existence of a highly dynamic system. Both the forward + and reverse reactions of a monoketo/diketo equilibrium were found + within the 300 fs period of the simulation. Environmental effects + will certainly lead to a substantial cooling of the initially hot + molecule and a concomitant decrease in the monoketo/diketo conversion + rates, which will result in the experimentally observed overall time + scale of 10 ps for the second proton transfer step. }, + Author = {Plasser, Felix and Barbatti, Mario and Aquino, Adelia J. A. and Lischka, Hans}, + Date-Added = {2013-11-21 14:40:46 +0000}, + Date-Modified = {2015-03-22 12:42:37 +0000}, + Doi = {10.1021/jp9032172}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9032172}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Owner = {houari-y}, + Pages = {8490-8499}, + Timestamp = {2013.11.21}, + Title = {Excited-State Diproton Transfer in [2,2-Bipyridyl]-3,3-diol: the Mechanism Is Sequential, Not Concerted}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9032172}} + +@article{Pha13, + Abstract = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol + was synthesized from 1-amino-3-(1,3-benzoxazol-2-yl)naphthalen-2-ol. + Photophysical behavior of the synthesized compound was studied using + UV--visible and fluorescence spectroscopy in polar and non-polar + solvents. The synthesized naphthoxazolyl benzoxazole is fluorescent + and very sensitive to the micro-environment. It shows a single absorption + and dual emission in non-polar solvents with large Stokes shift originating + from Excited State Intramolecular Proton Transfer while in polar + solvents only a single short wavelength emission is observed. Experimental + absorption and emission wavelengths are in good agreement with those + predicted using the Time-Dependent Density Functional Theory (TD-DFT) + [B3LYP/6-31G(d)]. The largest wavelength difference between the experimental + and computed absorption maxima was 16 nm (acetonitrile) and 7 nm + (ethyl acetate, THF, and 1,4-dioxane) in the short and long wavelength + regions, respectively. A largest difference of 25 nm was observed + for the short wavelength emission in \{DMF\} and 22 nm for the longer + wavelength emission in chloroform. }, + Author = {Kiran R. Phatangare and Vinod D. Gupta and Abhinav B. Tathe and Vikas S. Padalkar and Vikas S. Patil and Ponnadurai Ramasami and Nagaiyan Sekar}, + Date-Added = {2013-11-21 14:38:55 +0000}, + Date-Modified = {2013-11-21 14:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.11.095}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Benzoxazole}, + Number = {6}, + Owner = {houari-y}, + Pages = {1767 - 1777}, + Timestamp = {2013.11.21}, + Title = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: experimental and \{DFT\} based approach to photophysical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.11.095}} + +@article{Pad13, + Author = {Padalkar, Vikas S. and Ramasami, Ponnadurai and Sekar, Nagaiyan}, + Date-Added = {2013-11-21 14:38:33 +0000}, + Date-Modified = {2013-11-21 14:38:38 +0000}, + Doi = {10.1007/s10895-013-1201-2}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Benzimidazole; ESIPT; Fluorescence; Solvatochromism; DFT; TD DFT}, + Language = {English}, + Number = {5}, + Owner = {houari-y}, + Pages = {839-851}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2'-Hydroxyphenyl) Imidazole Derivatives}, + Url = {http://dx.doi.org/10.1007/s10895-013-1201-2}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1201-2}} + +@article{Min13, + Author = {Noriyuki Minezawa}, + Date-Added = {2013-11-21 14:37:50 +0000}, + Date-Modified = {2013-11-21 14:37:58 +0000}, + Doi = {10.1063/1.4811201}, + Eid = {244101}, + Journal = {J. Chem. Phys.}, + Keywords = {density functional theory; excited states; fluorescence; free energy; organic compounds; SCF calculations; solutions}, + Number = {24}, + Numpages = {8}, + Owner = {houari-y}, + Pages = {244101}, + Publisher = {AIP}, + Timestamp = {2013.11.21}, + Title = {Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method}, + Url = {http://link.aip.org/link/?JCP/138/244101/1}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/138/244101/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811201}} + +@article{Li12c, + Abstract = {The pathways of L-tyrosine isomerization have been investigated by + using density functional theory (DFT) and time-dependent \{DFT\} + (TD-DFT) at 6-311++G(d,p) level in order to understand experimental + observations of isomerization exposed to \{UV\} lights. The calculated + results indicate that the l-tyrosine isomerization may proceed via + two independent photochemical pathways, symmetrical and unsymmetrical. + Because of the high energy barrier of the isomerization in \{S0\} + state, the l-tyrosine must be excited to \{S1\} state by \{UV\} lights + to start the reaction. For symmetrical pathway, the first transition + state of l-tyrosine isomerization, formed by the proton migration + to the carboxyl oxygen, transitions from \{S1\} to \{T1\} and continues + the isomerization reaction until form the d-tyrosine. Meanwhile, + the d-tyrosine transitions from \{T1\} to \{S0\} state accompanying + the release of phosphorescence. There exists two correlative enol + intermediates in symmetrical pathway. For the two proton transfer + steps, the calculated energy barriers are 31.38 and 11.3 kcal/mol + in \{T1\} states, respectively. The unsymmetrical pathway occurs + via one-shift proton transfer in \{S1\} state. Subsequently, the + transition of intermediate from \{S1\} to \{T1\} takes place for + the nearly energy profiles, and it follows the remainder steps as + the symmetrical pathway to complete the isomerization reaction. The + unsymmetrical pathway goes through different intermediates and transition + states from the symmetrical pathway. }, + Author = {Jun Nan Li and Min Pu and De Cai Fang and Min Wei and Jing He and David G. Evans}, + Date-Added = {2013-11-21 14:36:32 +0000}, + Date-Modified = {2013-11-21 14:36:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {l-tyrosine}, + Number = {0}, + Owner = {houari-y}, + Pages = {106 - 111}, + Timestamp = {2013.11.21}, + Title = {Theoretical Study of Two Photochemical Pathways of l-Tyrosine Isomerization}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Volume = {1015}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}} + +@article{Hay13, + Abstract = {An excited-state intramolecular proton transfer (ESIPT) reaction of + 4′-N,N-dimethylamino-3-hydroxyflavone in room temperature ionic + liquid is theoretically investigated using RISM-SCF-SEDD, which is + a hybrid method of molecular liquid theory and ab initio molecular + orbital theory. The photo-excitation and proton-transfer processes + are computed by considering the solvent fluctuation. The calculated + absorption and emission energy are in good agreement with the experiments. + The changes in the dipole moment indicate that the drastic solvation + relaxation is accompanied by the excitation and an ESIPT process, + which is consistent with the remarkable dynamic Stokes shift observed + in the experiments. We calculated the nonequilibrium free-energy + contour as a function of the proton coordinate and the solvation + coordinate. We conclude that although immediately after the excitation + the barrier height of the ESIPT process is relatively small, the + barrier becomes larger as the solvation relaxation to the excited + normal state proceeds. The solvation relaxation process is also investigated + on the basis of microscopic solvation structure obtained by RISM + calculations.}, + Author = {Hayaki, Seigo and Kimura, Yoshifumi and Sato, Hirofumi}, + Date-Added = {2013-11-21 14:34:30 +0000}, + Date-Modified = {2013-11-21 14:34:46 +0000}, + Doi = {10.1021/jp311883f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311883f}, + Journal = {J. Phys. Chem. B}, + Number = {22}, + Pages = {6759-6767}, + Title = {Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311883f}} + +@article{Cui12, + Abstract = { In commonly studied GFP chromophore analogues such as 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (PHBDI), the dominant photoinduced processes are cis--trans isomerization + and subsequent S1 → S0 decay via a conical intersection characterized + by a highly twisted double bond. The recently synthesized 2-hydroxy-substituted + isomer (OHBDI) shows an entirely different photochemical behavior + experimentally, since it mainly undergoes ultrafast intramolecular + excited-state proton transfer, followed by S1 → S0 decay and ground-state + reverse hydrogen transfer. We have chosen 4-(2-hydroxybenzylidene)-1H-imidazol-5(4H)-one + (OHBI) to model the gas-phase photodynamics of such 2-hydroxy-substituted + chromophores. We first use various electronic structure methods (DFT, + TDDFT, CC2, DFT/MRCI, OM2/MRCI) to explore the S0 and S1 potential + energy surfaces of OHBI and to locate the relevant minima, transition + state, and minimum-energy conical intersection. These static calculations + suggest the following decay mechanism: upon photoexcitation to the + S1 state, an ultrafast adiabatic charge-transfer induced excited-state + intramolecular proton transfer (ESIPT) occurs that leads to the S1 + minimum-energy structure. Nearby, there is a S1/S0 minimum-energy + conical intersection that allows for an efficient nonadiabatic S1 + → S0 internal conversion, which is followed by a fast ground-state + reverse hydrogen transfer (GSHT). This mechanism is verified by semiempirical + OM2/MRCI surface-hopping dynamics simulations, in which the successive + ESIPT-GSTH processes are observed, but without cis--trans isomerization + (which is a minor path experimentally with less than 5% yield). These + gas-phase simulations of OHBI give an estimated first-order decay + time of 476 fs for the S1 state, which is larger but of the same + order as the experimental values measured for OHBDI in solution: + 270 fs in CH3CN and 230 fs in CH2Cl2. The differences between the + photoinduced processes of the 2- and 4-hydroxy-substituted chromophores + are attributed to the presence or absence of intramolecular hydrogen + bonding between the two rings. }, + Author = {Cui, Ganglong and Lan, Zhenggang and Thiel, Walter}, + Date-Added = {2013-11-21 14:33:03 +0000}, + Date-Modified = {2013-11-21 14:33:09 +0000}, + Doi = {10.1021/ja208496s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja208496s}, + Journal = {J. Am. Chem. Soc.}, + Number = {3}, + Owner = {houari-y}, + Pages = {1662-1672}, + Timestamp = {2013.11.21}, + Title = {Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja208496s}} + +@article{Aqu09, + Abstract = {The excited-state intramolecular proton transfer (ESIPT) is reviewed + for several benchmark systems [o-hydroxybenzaldehyde (OHBA), salicylic + acid and 2-(2'-hydroxyphenyl)-benzothiazole (HBT)] in order to verify + the applicability of the time-dependent density functional theory + (TDDFT) and the resolution-of-the-identity approximate second-order + coupled cluster (RI-CC2) methods. It was found that these approaches + are very well suited for the description of ESIPT processes. A comparative + investigation of previous and new excited-state dynamics simulations + is performed for HBT, 10-hydroxybenzo[h]quinoline (HBQ), and [2,2'-bipyridyl]-3,3'-diol + (BP(OH)2). The time scale for the ESIPT process in these systems + ranges in the time interval of 30-40 fs for HBT and HBQ and amounts + to about 10 fs for the first proton transfer step in BP(OH)2. The + dynamics simulations also show that the proton transfer in HBT is + strongly supported by skeletal modes and the proton plays a rather + passive role, whereas in HBQ a semi-passive mechanism is found due + to its increased rigidity in comparison to HBT. The special role + of the double proton transfer in BP(OH)2 is discussed as well.}, + Author = {Aquino, A. J. A. and Plasser, F. and Barbatti, M. and Lischka, H.}, + Date-Added = {2013-11-21 14:31:23 +0000}, + Date-Modified = {2013-11-21 14:31:31 +0000}, + Journal = {Croat. Chem. Acta}, + Owner = {houari-y}, + Pages = {105-114}, + Timestamp = {2013.11.21}, + Title = {Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations}, + Url = {http://cat.inist.fr/?aModele=afficheN&cpsidt=22191957}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://cat.inist.fr/?aModele=afficheN&cpsidt=22191957}} + +@article{Bar12b, + Author = {Baranov, Mikhail S. and Lukyanov, Konstantin A. and Borissova, Alexandra O. and Shamir, Jordan and Kosenkov, Dmytro and Slipchenko, Lyudmila V. and Tolbert, Laren M. and Yampolsky, Ilia V. and Solntsev, Kyril M.}, + Date-Added = {2013-11-21 14:19:57 +0000}, + Date-Modified = {2013-11-21 14:20:12 +0000}, + Doi = {10.1021/ja3010144}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja3010144}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {6025-6032}, + Title = {Conformationally Locked Chromophores as Models of Excited-State Proton Transfer in Fluorescent Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja3010144}} + +@article{Bre13, + Abstract = {The complex electronic structure and spectroscopic properties of a class of six molecules behaving as near infrared (NIR) fluorescence probes{,} recently experimentally characterized{,} are investigated and rationalized using a computational protocol based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These systems{,} all belonging to the seminaphthofluorone (SNAFR) series{,} are characterized by a controlled direction of annulation and regiochemistry of the ionizable moieties significantly tuning the overall absorption and emission features. Experimentally{,} the overall spectroscopic properties depend both on the pH and on the possible coexistence of different tautomers and regioisomers in solution{,} thus making the quantitative prediction of their absorption and emission features a challenging task for current ab initio approaches{,} due to the need for an accurate description of both ground and excited state potential energy landscapes. The results obtained in the present study illustrate the possibility of using a unique computational protocol to describe complex molecular systems in solution not only for the analysis of their intermingled spectroscopic properties but{,} more interestingly{,} for the design of new compounds for technological (white emitting dyes) and biological (ratiometric probes) applications.}, + Author = {Bremond, Eric and Alberto, Marta E. and Russo, Nino and Ricci, Gino and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-21 13:19:27 +0000}, + Date-Modified = {2013-11-21 13:19:31 +0000}, + Doi = {10.1039/C3CP43784A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10019-10027}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT}, + Url = {http://dx.doi.org/10.1039/C3CP43784A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43784A}} + +@article{Hou13b, + Abstract = {Abstract The excited state acid dissociation constants ( pK a ∗ ) of a panel of five coumarins have been studied using several PCM--TD-DFT protocols including both vibrational and state-specific (SS) effects. The pK a ∗ have been calculated using the excited state thermodynamical cycle and the F{\"o}rster cycle. For this set of compounds the addition of explicit water molecules does not improve the computed acidity constants computed with the thermodynamical cycle. However, the addition of explicit water molecules to the \{PCM\} model apparently improves the quality of the optical spectra and hence the F{\"o}rster estimates. State specific effects do not bring significant improvements in this case. }, + Author = {Ym{\`e}ne Houari and Denis Jacquemin and Ad{\`e}le D. Laurent}, + Date-Added = {2013-11-21 13:19:07 +0000}, + Date-Modified = {2015-03-18 13:54:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {218--221}, + Title = {TD-DFT study of the for coumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Volume = {583}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}} + +@article{Hou13, + Abstract = {Photoacids have a stronger propensity to give protons in their excited state than in their ground state which is a key feature for developing new material properties. Experimentally the determination of the excited state dissociation constants remains challenging as the lifetime of the photoacid{,} in its excited state{,} is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e.g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit solvent have been compared and we highlight that the SS-TD-DFT formalism provides figures in good agreement with experimental data once the eq limit is combined with the Born-Haber cycle or when the neq is used with the Foster cycle using absorption rather than emission transition energies.}, + Author = {Houari, Ymene and Jacquemin, Denis and Laurent, Adele D.}, + Date-Added = {2013-11-21 13:15:13 +0000}, + Date-Modified = {2013-11-21 13:15:16 +0000}, + Doi = {10.1039/C3CP50791B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {11875-11882}, + Publisher = {The Royal Society of Chemistry}, + Title = {Methodological keys for accurate simulations}, + Url = {http://dx.doi.org/10.1039/C3CP50791B}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50791B}} + +@article{Bor19, + Author = {Born, M.}, + Date-Added = {2013-11-21 13:12:00 +0000}, + Date-Modified = {2013-11-21 13:12:00 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {13--24}, + Volume = {21}, + Year = {1919}} + +@article{Hab19, + Author = {Haber, F.}, + Date-Added = {2013-11-21 13:11:17 +0000}, + Date-Modified = {2013-11-21 13:12:29 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {750--768}, + Volume = {21}, + Year = {1919}} + +@article{Hen04, + Abstract = {To develop a zinc(II)-selective emission ratiometric probe suitable for biological applications, we explored the cation-induced inhibition of excited-state intramolecular proton transfer (ESIPT) with a series of 2-(2′-benzenesulfonamidophenyl)benzimidazole derivatives. In the absence of ZnII at neutral pH, the fluorophores undergo ESIPT to yield a highly Stokes' shifted emission from the proton-transfer tautomer. Coordination of ZnII inhibits the ESIPT process and yields a significant hypsochromic shift of the fluorescence emission maximum. Whereas the paramagnetic metal cations CuII, FeII, NiII, CoII, and MnII result in fluorescence quenching, the emission response is not altered by millimolar concentrations of CaII or MgII, rendering the sensors selective for ZnII among all biologically important metal cations. Due to the modular architecture of the fluorophore, the ZnII binding affinity can be readily tuned by implementing simple structural modifications. The synthesized probes are suitable to gauge free ZnII concentrations in the micromolar to picomolar range under physiological conditions.}, + Author = {Henary, Maged M. and Wu, Yonggang and Fahrni, Christoph J.}, + Date-Added = {2013-11-21 12:56:58 +0000}, + Date-Modified = {2016-10-08 17:30:53 +0000}, + Doi = {10.1002/chem.200305299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, ligand design, proton transfer, sensors , zinc}, + Number = {12}, + Pages = {3015--3025}, + Publisher = {WILEY-VCH Verlag}, + Title = {Zinc(II)-Selective Ratiometric Fluorescent Sensors Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/chem.200305299}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305299}} + +@book{Han10, + Author = {Han, K. L. and Zhao, G. J.}, + Date-Added = {2013-11-21 12:55:08 +0000}, + Date-Modified = {2013-11-21 12:56:07 +0000}, + Publisher = {Wiley-VCH}, + Title = {Hydrogen Bonding and Transfer in the Excited State}, + Year = {2011}} + +@article{Wu11, + Abstract = {During the past decade{,} fluorescent chemosensors have become an important research field of supramolecular chemistry and have attracted great attention because of their simplicity{,} high selectivity and sensitivity in fluorescent assays. In the design of new fluorescent chemosensors{,} exploration of new sensing mechanisms between recognition and signal reporting units is of continuing interest. Based on different photophysical processes{,} conventional sensing mechanisms including photo-induced electron transfer (PET){,} intramolecular charge transfer (ICT){,} metal-ligand charge transfer (MLCT){,} twisted intramolecular charge transfer (TICT){,} electronic energy transfer (EET){,} fluorescence resonance energy transfer (FRET){,} and excimer/exciplex formation have been investigated and reviewed extensively in the literature. This tutorial review will mainly focus on new fluorescent sensing mechanisms that have emerged in the past five years{,} such as aggregation-induced emission (AIE) and C[double bond{,} length as m-dash]N isomerization{,} which can be ascribed to fluorescence changes via conformational restriction. In addition{,} excited-state intramolecular proton transfer (ESIPT) has not been well reviewed yet{,} although a number of chemosensors based on the ESIPT mechanism have been reported. Thus{,} ESIPT-based chemosensors have been also summarized in this review.}, + Author = {Wu, Jiasheng and Liu, Weimin and Ge, Jiechao and Zhang, Hongyan and Wang, Pengfei}, + Date-Added = {2013-11-21 12:51:34 +0000}, + Date-Modified = {2013-11-21 12:51:39 +0000}, + Doi = {10.1039/C0CS00224K}, + Issue = {7}, + Journal = {Chem. Soc. Rev.}, + Pages = {3483-3495}, + Publisher = {The Royal Society of Chemistry}, + Title = {New sensing mechanisms for design of fluorescent chemosensors emerging in recent years}, + Url = {http://dx.doi.org/10.1039/C0CS00224K}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CS00224K}} + +@article{Tan13b, + Abstract = {A new fluorescent 2-(2[prime or minute]-aminophenyl)benzimidazole derivatized sensor BMD was designed and synthesized. In CH3CN/H2O (2 : 8{,} v/v{,} HEPES 10 mM{,} pH 7.4) solution{,} sensor BMD displays two emission bands and exhibits a highly selective and ratiometric response to Zn2+ ions with a distinctly longer-wavelength emission blue shifted through the inhibition of the excited-state intramolecular proton transfer (ESIPT) process. BMD can clearly discriminate Zn2+ from Cd2+ and other metal ions. Moreover{,} the in situ generated BMD-Zn2+ solution exhibits a highly selective and ratiometric response to S2- among various anions and thiol-containing amino acids via Zn2+ displacement approach{,} which results in a revival of the ESIPT phenomenon of free BMD. These results demonstrate that BMD can serve as a ratiometric sensor for sequential recognition of Zn2+ and S2- in aqueous solution through inhibition and turn-on of ESIPT process.}, + Author = {Tang, Lijun and Cai, Mingjun and Zhou, Pei and Zhao, Jia and Zhong, Keli and Hou, Shuhua and Bian, Yanjiang}, + Date-Added = {2013-11-21 12:50:59 +0000}, + Date-Modified = {2013-11-21 12:51:07 +0000}, + Doi = {10.1039/C3RA42931H}, + Issue = {37}, + Journal = {RSC Adv.}, + Pages = {16802-16809}, + Publisher = {The Royal Society of Chemistry}, + Title = {A highly selective and ratiometric fluorescent sensor for relay recognition of zinc(ii) and sulfide ions based on modulation of excited-state intramolecular proton transfer}, + Url = {http://dx.doi.org/10.1039/C3RA42931H}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42931H}} + +@article{Wu07, + Abstract = { Condensation of 2-(2`-aminophenyl)benzoxazole with p-toluenesulfonyl chloride and phenyl isocyanate yields two new anion sensors (TABO and PUBO), which can undergo excited-state intramolecular proton transfer (ESIPT) upon excitation. For the acid receptor TABO, the ESIPT process can be readily disturbed by basic anions such as F-, CH3COO-, and H2PO4- by deprotonating the sulfonamide unit, whereas in the case of PUBO, a good hydrogen-bonding donor, the ESIPT process is inhibited either by the fluoride-induced deprotonation of the urea unit or by the formation of a strong CH3COO-−urea intermolecular hydrogen bond complex, and these two types of inhibition mechanisms consequently result in different ratiometric responses. But other anions with less hydrogen-bonding acceptor abilities cannot inhibit the ESIPT. Interestingly, the different inhibition abilities of F-, CH3COO-, and H2PO4- produce different spectral behaviors in PUBO, so this new sensor successfully distinguishes the subtle difference in these three anionic substrates of similar basicity and surface charge density. }, + Author = {Wu, Yunkou and Peng, Xiaojun and Fan, Jiangli and Gao, Shang and Tian, Maozhong and Zhao, Jianzhang and Sun, Shiguo}, + Date-Added = {2013-11-21 12:50:16 +0000}, + Date-Modified = {2013-11-21 12:50:28 +0000}, + Doi = {10.1021/jo061634c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo061634c}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {62-70}, + Title = {Fluorescence Sensing of Anions Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo061634c}} + +@unpublished{zzz-hyb-1, + Date-Added = {2013-11-20 08:06:52 +0000}, + Date-Modified = {2013-11-20 08:06:52 +0000}, + Note = {In Fig. \ref{Fig-1} and in the following, letters are used to describe the closed ({\bfseries{C}}) or open ({\bfseries{O}}) states of the dithienylethene ({\bfseries{D}}) and napthopyran ({\bfseries{N}}) groups.}} + +@article{Zak13, + Author = {Anna Zakrzewska and Robert Zalesny and Erkki Kolehmainen and Borys Osmialowski and Beata Jedrzejewska and Hans Agren and Marek Pietrzak}, + Date-Added = {2013-11-20 08:05:07 +0000}, + Date-Modified = {2014-11-07 09:18:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {957-965}, + Title = {Substituent Effects on the Photophysical Properties of Fluorescent 2-Benzoylmethylenequinoline Difluoroboranes: A Combined Experimental and Quantum Chemical Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}} + +@article{Wan13b, + Abstract = {The steady-state{,} UV-vis electronic absorption and fluorescence emission properties of a large set of 3-aryl and 3{,}5-diaryl substituted difluoroboron dipyrromethene dyes obtained via direct{,} palladium-catalyzed C-H (het)arylation of the BODIPY core are reported. The spectra display the narrow absorption and fluorescence emission bands and the generally quite small Stokes shifts characteristic of classic difluoroboron dipyrrins. As a function of the solvent{,} the spectral maxima are located within a very narrow wavelength range and are slightly red-shifted with increasing solvent polarizability{,} which is shown to be the crucial parameter influencing the wavelength position of the maxima. The extended [small pi]-conjugation in the 3{,}5-diaryl products always leads to bathochromically shifted absorption and emission spectra compared to those of the 3-aryl analogues. The derivative with a 3-mesityl substituent has blue-shifted spectra in comparison to its 3-phenyl substituted analogue{,} reflecting the diminished [small pi]-conjugation in the former due to steric strain. The nature of the meso-aryl has only a small effect on the spectral positions but affects the fluorescence quantum yield [capital Phi]. The majority of the dyes have high [capital Phi] (>0.85){,} except the compounds with meso-phenyl and meso-(p-nitrophenyl) substituents. Quantum-chemical calculations were performed to evaluate the differences in spectroscopic properties upon substitution of the BODIPY core and to compare them with the corresponding experimental results.}, + Author = {Wang, Lina and Verbelen, Bram and Tonnele, Claire and Beljonne, David and Lazzaroni, Roberto and Leen, Volker and Dehaen, Wim and Boens, Noel}, + Date-Added = {2013-11-19 15:25:43 +0000}, + Date-Modified = {2013-12-17 14:04:16 +0000}, + Doi = {10.1039/C3PP25385F}, + Issue = {5}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {835--847}, + Publisher = {The Royal Society of Chemistry}, + Title = {UV-vis spectroscopy of the coupling products of the palladium-catalyzed C-H arylation of the BODIPY core}, + Url = {http://dx.doi.org/10.1039/C3PP25385F}, + Volume = {12}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3PP25385F}} + +@article{Leo12, + Abstract = { Cu(I) catalyzed azide--alkyne cycloaddition (CuAAC) reactivity was successfully employed to synthesize three donor--acceptor energy transfer (EnT) arrays that contain one (Dyad), three (Tetrad) and four (Pentad) 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) donors connected to a Zn-tetraphenylporphyrin acceptor via 1,2,3-triazole linkages. The photophysical properties of the three arrays, along with individual donor and acceptor chromophores, were investigated by UV--vis absorption and emission spectroscopy, fluorescence lifetimes, and density functional theory (DFT) electronic structure modeling. Comparison of the UV--vis absorption spectra and frontier molecular orbitals from DFT calculations of the three arrays with ZnTPP, ZnTTrzlP, and Trzl-BODIPY shows that the electronic structure of the chromophores is essentially unperturbed by the 1,2,3-triazole linkage. Time-dependent DFT (TDDFT) calculations on the Dyad reproduce the absorption spectra in THF and show no evidence of excited state mixing of the donor and acceptor. The BODIPY singlet excited state emission is significantly quenched in all three arrays, consistent with EnT to the porphyrin core, with efficiencies of 95.8, 97.5, and 97.2% for the Dyad, Tetrad, and Pentad, respectively. Fluorescence excitation spectra of the three arrays, measured at the porphyrin emission, mirror the absorption profile of both the porphyrin and BODIPY chromophores and are consistent with the F{\"o}rster resonance energy transfer (FRET) mechanism. Applying F{\"o}rster theory to the spectroscopic data of the chromophores gives EnT efficiency estimates that are in close agreement with experimental values, suggesting that the through-space mechanism plays a dominant role in the three arrays. }, + Author = {Leonardi, Matthew J. and Topka, Michael R. and Dinolfo, Peter H.}, + Date-Added = {2013-11-19 15:24:33 +0000}, + Date-Modified = {2013-11-19 15:24:41 +0000}, + Doi = {10.1021/ic301170a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301170a}, + Journal = {Inorg. Chem.}, + Number = {24}, + Pages = {13114-13122}, + Title = {Efficient F{\"o}rster Resonance Energy Transfer in 1,2,3-Triazole Linked BODIPY-Zn(II) Meso-tetraphenylporphyrin Donor--Acceptor Arrays}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301170a}} + +@article{Li13, + Abstract = {Three novel boron dipyrromethene (BODIPY) derivatives containing tetraphenylethene (TPE) with emissions ranging from orange to red were synthesized and characterized. Spectroscopic properties of the dyes in various solvents and in the solid state have been investigated. They all exhibit high fluorescence intensity in solution and moderate fluorescence in the solid state{,} due to inhibiting intermolecular [small pi]-[small pi] stacking resulting from tetraphenylethene substituents. Cyclic voltammetry and time-dependent density functional theory (TD-DFT) calculations were carried out to explore the electronic coupling between the tetraphenylethene group and the BODIPY unit{,} giving consistent results with photophysical measurements.}, + Author = {Li, Zhensheng and Chen, Yong and Lv, Xiaojun and Fu, Wen-Fu}, + Date-Added = {2013-11-19 15:22:06 +0000}, + Date-Modified = {2013-11-19 15:22:10 +0000}, + Doi = {10.1039/C3NJ00703K}, + Issue = {11}, + Journal = {New J. Chem.}, + Pages = {3755-3761}, + Publisher = {The Royal Society of Chemistry}, + Title = {A tetraphenylethene-decorated BODIPY monomer/dimer with intense fluorescence in various matrices}, + Url = {http://dx.doi.org/10.1039/C3NJ00703K}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ00703K}} + +@article{Gai13, + Author = {Gai, L. and Mack, J. and Liu, H. and Xu, Z. and Lu, H. and Li, Z.}, + Date-Added = {2013-11-19 15:19:17 +0000}, + Date-Modified = {2013-11-19 15:20:01 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.02.106}, + Issn = {0925-4005}, + Journal = {Sens. Actua. B}, + Number = {0}, + Pages = {1--6}, + Title = {A \{BODIPY\} fluorescent probe with selective response for hypochlorous acid and its application in cell imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Volume = {182}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.02.106}} + +@article{Liu13, + Author = {Liu, Xiaogang and Xu, Zhaochao and Cole, Jacqueline M.}, + Date-Added = {2013-11-19 15:17:16 +0000}, + Date-Modified = {2013-11-19 15:17:29 +0000}, + Doi = {10.1021/jp404170w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp404170w}, + Journal = {J. Phys. Chem. C}, + Number = {32}, + Pages = {16584-16595}, + Title = {Molecular Design of UV--vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp404170w}} + +@article{Bom09, + Abstract = { The effects of replacing a single polypyridyl ligand with an analogous anionic cyclometalating ligand were investigated for a set of three structurally related series of Ru(II) compounds formulated as [Ru(bpy)2(L)]z, [Ru(tpy)(L)]z, and [Ru(tpy)(L)Cl]z, where z = 0, +1, or +2, and L = polypyridyl (e.g., bpy = 2,2′-bipyridine, tpy = 2,2′:6′,2′′-terpyridine) or cyclometalating ligand (e.g., deprotonated forms of 2-phenylpyridine or 3−(2−pyridinyl)-benzoic acid). Each of the complexes were synthesized and characterized by 1H NMR spectroscopy, electrospray ionization mass spectrometry (ESI-MS), and/or elemental analyses (EA). Cyclic voltammetry reveals that cyclometalation causes a shift of the first oxidation and reduction potentials by −0.5 to −0.8 V and −0.2 to −0.4 V, respectively, relative to their polypyridyl congeners. These disparate shifts have the effect of inducing a bathochromic shift of the lowest-energy absorption bands by as much as 90 nm. With the aid of time-dependent density functional theory (DFT), the lowest-energy bands (λmax = 500−575 nm) were assigned as predominantly metal-to-ligand charge-transfer (MLCT) transitions from Ru to the polypyridyl ligands, while Ru→C∧NNÌ‚ (or C∧N∧N or N∧C∧N) transitions are found within the absorption bands centered at ca. 400 nm. The properties of a series of compounds furnished with carboxylic acid anchoring groups at various positions are also examined for applications involving the sensitization of metal-oxide semiconductors. It is determined that the thermodynamic potentials of many of these compounds are appropriate for conventional photoelectrochemical cells (e.g., dye-sensitized solar cells) that utilize a titania electrode and iodide-based electrolyte. }, + Author = {Bomben, Paolo G. and Robson, Kiyoshi C. D. and Sedach, Pavel A. and Berlinguette, Curtis P.}, + Date-Added = {2013-11-18 14:18:01 +0000}, + Date-Modified = {2013-11-18 14:18:09 +0000}, + Doi = {10.1021/ic900653q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic900653q}, + Journal = {Inorg. Chem.}, + Note = {PMID: 19775163}, + Number = {20}, + Pages = {9631-9643}, + Title = {On the Viability of Cyclometalated Ru(II) Complexes for Light-Harvesting Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic900653q}} + +@article{Ang07, + Abstract = { We performed fully first principles quantum mechanical calculations of the ground- and excited-state properties of the [cis-(NCS)2-Ru(II)-bis(2,2`-bipyridine-4,4`-dicarboxylate)] dye, N719, adsorbed onto a model TiO2 nanoparticle. Our study confirms an indirect electron injection mechanism for Ru(II) dyes on TiO2 and indicates a remarkable effect of dye protonation on the electronic properties of N719-sensitized TiO2 nanoparticles. We find that two different electron injection mechanisms (adiabatic and nonadiabatic) may be present in DSSCs employing dyes carrying a different number of protons. Despite such differences, the absorption spectra corresponding to strongly and weakly coupled dye/TiO2 excited states are remarkably similar, so that a discrimination of the two electron injection regimes does not appear to be feasible based on inspection of the absorption spectra. }, + Author = {De Angelis, Filippo and Fantacci, Simona and Selloni, Annabella and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-18 14:17:23 +0000}, + Date-Modified = {2013-11-18 14:17:34 +0000}, + Doi = {10.1021/ja076293e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076293e}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 17960934}, + Number = {46}, + Pages = {14156-14157}, + Title = {Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles:  The Role of Sensitizer Protonation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076293e}} + +@article{Dun07, + Abstract = { Abstract This review describes recent research into the properties of the chromophore-TiO2 interface that forms the basis for photoinduced charge separation in dye-sensitized semiconductor solar cells. It focuses particularly on an atomistic picture of the electron-injection dynamics. The interface offers an excellent case study, pertinent as well to a variety of other photovoltaic systems, photo- and electrochemistry, molecular electronics, analytical detection, photography, and quantum confinement devices. The differences between chemists' and physicists' models for describing molecules and bulk materials, respectively, create challenges for the characterization of interfaces that include both of these components. We give an overall picture of the interface by starting with a description of the properties of the chromophores and semiconductor separately, and then by discussing the coupled system, including the chromophore-semiconductor binding, electronic structure, and electron-injection dynamics. Explicit time-dependent modeling is particularly valuable for an understanding of the ultrafast electron injection because it shows a variety of individual injection events with well-defined dynamical features that cannot be made apparent by an average reaction-rate description. }, + Author = {Duncan, Walter R. and Prezhdo, Oleg V.}, + Date-Added = {2013-11-18 14:15:45 +0000}, + Date-Modified = {2013-11-18 14:15:55 +0000}, + Doi = {10.1146/annurev.physchem.58.052306.144054}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.58.052306.144054}, + Journal = {Ann. Rev. Phys. Chem.}, + Note = {PMID: 17059368}, + Number = {1}, + Pages = {143-184}, + Title = {Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Volume = {58}, + Year = {2007}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.58.052306.144054}} + +@article{Per05b, + Abstract = { Structural and electronic properties of a small anatase TiO2 nanocrystal sensitized by the ruthenium dye N3 (Ru(4,4`-dicarboxy-2,2`-bipyridine)2(NCS)2) have been investigated using density functional theory (DFT) with support from Hartree−Fock (HF) and time dependent DFT (TD-DFT) calculations. Significant structural adjustments of both the dye and the nanocrystal are predicted to be induced by the strain imposed by the simultaneous formation of multiple dye−surface bonds. Electronic properties of the combined dye−nanocrystal system have also been calculated, including information about interfacial orbital mixing and the lowest excited singlet states. Ultrafast photoinduced electron transfer processes across the dye−nanoparticle interface in dye-sensitized solar cells are finally discussed in view of estimated electronic coupling strengths. The calculations predict injection times on the order of 10 fs for MLCT excitations to the ligand Ï€* levels that interact most strongly with the TiO2 conduction band, and an order of magnitude increase in the injection times for excitations to dye levels with poor spatial or energetic overlaps with the substrate conduction band. }, + Author = {Persson, Petter and Lundqvist, Maria J.}, + Date-Added = {2013-11-18 14:14:51 +0000}, + Date-Modified = {2013-11-18 14:15:07 +0000}, + Doi = {10.1021/jp050513y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp050513y}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {11918-11924}, + Title = {Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp050513y}} + +@book{Sho02, + Address = {Hampshire, UK}, + Author = {Shore, J. and Patterson, D. and Hallas, G.}, + Date-Added = {2013-11-18 10:34:12 +0000}, + Date-Modified = {2013-11-18 10:36:13 +0000}, + Edition = {2}, + Publisher = {Society of Dyers and Colourists}, + Title = {Colorants and auxiliaries}, + Year = {2002}} + +@article{Nor10, + Abstract = { Thiophene-containing Pechmann dyes (unsaturated exo-5,5-dilactones) were easily prepared by Cu-catalyzed dehydration of the corresponding β-aroylacrylic acids. Introduction of long alkyl chains greatly enhances solubility. Isomerization of an alkyl-substituted thiophene Pechmann dye (TPD) gave the corresponding endo-6,6-dilactone. The redox and electronic properties of these new dyes were investigated by CV, UV/vis, and fluorescence spectroscopy and DFT and TD-DFT computations. Strong absorption and emission in the visible region were recorded. }, + Author = {Norsten, Tyler B. and Kantchev, Eric Assen B. and Sullivan, Michael B.}, + Date-Added = {2013-11-17 14:26:04 +0000}, + Date-Modified = {2013-11-17 14:26:19 +0000}, + Doi = {10.1021/ol1019772}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol1019772}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4816-4819}, + Title = {Thiophene-Containing Pechmann Dye Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol1019772}} + +@article{Zha13b, + Abstract = {The photon to current conversion efficiency of dye-sensitized solar cells (DSCs) can be significantly affected by dye sensitizers. The design of novel dye sensitizers with good performance in \{DSCs\} depend on the dye's information about electronic structures and optical properties. Here, the geometries, electronic structures, as well as the dipole moments and polarizabilities of organic dye sensitizers \{C343\} and 20 kinds of \{NKX\} derivatives were calculated using density functional theory (DFT), and the computations of the time dependent \{DFT\} with different functionals were performed to explore the electronic absorption properties. Based upon the calculated results and the reported experimental work, we analyzed the role of different conjugate bridges, chromophores, and electron acceptor groups in tuning the geometries, electronic structures, optical properties of dye sensitizers, and the effects on the parameters of \{DSCs\} were also investigated. }, + Author = {Cai-Rong Zhang and Li Liu and Zi-Jiang Liu and Yu-Lin Shen and Yi-Tong Sun and You-Zhi Wu and Yu-Hong Chen and Li-Hua Yuan and Wei Wang and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:43:33 +0000}, + Date-Modified = {2013-11-17 13:43:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Dye sensitized solar cells}, + Number = {0}, + Pages = {419 - 429}, + Title = {Electronic structures and optical properties of organic dye sensitizer \{NKX\} derivatives for solar cells: A theoretical approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Volume = {38}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}} + +@article{Zha13, + Abstract = {Abstract The geometries, electronic structures, and absorption properties of three heteroleptic ruthenium complexes for dye-sensitized solar cells (DSCs), including Ru(L)(L1)(NCS)2 [L = 4,4′-dicarboxylic acid-2,2′-bipyridine, Ru-T1: L1 = (E)-2-(4′- methyl-2,2′-bipyridin-4-yl)-3-(thiophen-2-yl)acrylonitrile, Ru-T2: L2 = (E)-3-(5′- hexyl-2,2′-bithiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl)acrylonitrile, and Ru-T3: L3 = (E)-3-(5″-hexyl-2,2′:5′, 2″-terthiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl) acrylonitrile)], were investigated by using density functional theory (DFT) and time dependent DFT. The absorption of Ru-T1 in visible region mixed the character of metal-to-ligand charge transfer (MLCT) and ligand-to-ligand charge transfer (LLCT), while the absorption of Ru-T2 and Ru-T3 mixed MLCT, LLCT, and local excitation. Through the introduction of the 3-(5-hexyloligothiophen-5-yl) acrylonitrile group extended the conjugation length of the bipyridine donor ligand of Ru-complexes, the overlap between the ground state and excited states were enhanced, and their molar absorption coefficients were improved. However, the smaller shorter-circuit current densities of Ru-T2 and Ru-T3 were resulted from the excited states with the character of not-effective charge transfer. The 11 kinds of Ru-complexes were designed by removing \{CN\} group, substituting of \{COOH\} with cyanoacetic acid, and increasing thiophene units. The analysis of excited states and oxidation potential suggest that several designed dyes may have good performance in DSCs. }, + Author = {Cai-Rong Zhang and Li-Heng Han and Jian-Wu Zhe and Neng-Zhi Jin and Dao-Bin Wang and Xuan Wang and You-Zhi Wu and Yu-Hong Chen and Zi-Jiang Liu and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:36:23 +0000}, + Date-Modified = {2013-11-17 13:36:33 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {99 - 108}, + Title = {Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Volume = {1017}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}} + +@article{Tei09, + Author = {Abbas Teimouri and Alireza Najafi Chermahini and Keivan Taban and Hossein A. Dabbagh}, + Date-Added = {2013-11-17 13:13:59 +0000}, + Date-Modified = {2013-11-17 13:14:05 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2008.10.006}, + Issn = {1386-1425}, + Journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}, + Keywords = {\{CIS\}}, + Number = {2}, + Pages = {369 - 377}, + Title = {Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Volume = {72}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2008.10.006}} + +@article{Kra09, + Author = {Krawczyk, P. and Kaczmarek, A. and Zale{\'s}ny, R. and Matczyszyn, K. and Bartkowiak, W. and Zi{\'o}{\l}kowski, M. and Cysewski, P.}, + Date-Added = {2013-11-17 13:11:04 +0000}, + Date-Modified = {2013-11-17 13:11:04 +0000}, + Doi = {10.1007/s00894-008-0436-3}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {Photoswitching; Density functional theory; CAM-B3LYP functional; Azobenzenes; Electronic excited states; Charge-transfer excitations}, + Language = {English}, + Number = {6}, + Pages = {581-590}, + Publisher = {Springer-Verlag}, + Title = {Linear and nonlinear optical properties of azobenzene derivatives}, + Url = {http://dx.doi.org/10.1007/s00894-008-0436-3}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-008-0436-3}} + +@article{Ama09b, + Abstract = { The absorption and emission properties of the two components of the yellow color extracted from weld (Reseda luteola L.), apigenin and luteolin, have been extensively investigated by means of DFT and TDDFT calculations. Our calculations reproduce the absorption spectra of both flavonoids in good agreement with the experimental data and allow us to assign the transitions giving rise to the main spectral features. For apigenin, we have also computed the electronic spectrum of the monodeprotonated species, providing a rationale for the red-shift of the experimental spectrum with increasing pH. The fluorescence emission of both apigenin and luteolin has then been investigated. Excited-state TDDFT geometry optimizations have highlighted an excited-state intramolecular proton transfer (ESIPT) from the 5-hydroxyl to the 4-carbonyl oxygen of the substituted benzopyrone moiety. By computing the potential energy curves at the ground and excited states as a function of an approximate proton transfer coordinate for apigenin, we have been able to trace an ESIPT pathway and thus explain the double emission observed experimentally. }, + Author = {Amat, Anna and Clementi, Catia and De Angelis, Filippo and Sgamellotti, Antonio and Fantacci, Simona}, + Date-Added = {2013-11-16 17:11:22 +0000}, + Date-Modified = {2013-11-16 17:11:37 +0000}, + Doi = {10.1021/jp9052538}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9052538}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19722543}, + Number = {52}, + Pages = {15118-15126}, + Title = {Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9052538}} + +@article{Nem07, + Abstract = { A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV−vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree−Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO) → eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV−vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n → Ï€* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n → Ï€* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n → Ï€* transition in the Q0-2 spectral envelope explains the long-time controversy between the experimentally observed low-intensity transition in the Q0-2 region and previous semiempirical and TDDFT calculations, which were unable to predict any electronic transitions in this area. To prove the conceptual possibility of the presence of several degenerate 1Eu states in the B-band region of PcZn, room-temperature UV−vis and MCD spectra of zinc tetra-tert-butylphthalocyanine (PctZn) in non-coordinating solvents were recorded and analyzed using band deconvolution analysis. It was found that the B-band region of the UV−vis and MCD spectra of PctZn can be easily deconvoluted using six MCD Faraday A-terms and two MCD Faraday B-terms with energies close to those predicted by TDDFT calculations for 1Eu and 1A2u excited states, respectively. Such a good agreement between theory and experiment clearly indicates the possibility of employing a TDDFT approach for the accurate prediction of vertical excitation energies in phthalocyanines within a large energy range. }, + Author = {Nemykin, Victor N. and Hadt, Ryan G. and Belosludov, Rodion V. and Mizuseki, Hiroshi and Kawazoe, Yoshiyuki}, + Date-Added = {2013-11-16 14:05:12 +0000}, + Date-Modified = {2013-11-16 14:05:22 +0000}, + Doi = {10.1021/jp0759731}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0759731}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 18004829}, + Number = {50}, + Pages = {12901-12913}, + Title = {Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods:  Can Modern Computational Chemistry Methods Explain Experimental Controversies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0759731}} + +@article{Tez10, + Author = {Habibe Tezcan and Nesrin Tokay}, + Date-Added = {2013-11-16 13:40:09 +0000}, + Date-Modified = {2013-11-16 13:40:26 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2009.09.034}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A.}, + Keywords = {Time-dependent density-functional theory}, + Number = {1}, + Pages = {54-60}, + Title = {Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2009.09.034}} + +@article{Tsi12, + Author = {Michael B. Tsinberg and Stephanie Y. Lew and Jonathan D. Gough}, + Date-Added = {2013-11-16 13:12:16 +0000}, + Date-Modified = {2013-11-16 13:12:27 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Photochromism}, + Number = {8}, + Pages = {1929 - 1934}, + Title = {Analysis of indolylfulgide spectral properties using time dependent density functional theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Volume = {132}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}} + +@article{Cra11, + Abstract = { Pyrene derivatives substituted at the 2- and 2,7-positions are shown to display a set of photophysical properties different from those of derivatives substituted at the 1-position. It was found that, in the 2- and 2,7-derivatives, there was little influence on the S2 ↠S0 excitation, which is described as ``pyrene-like'', and a strong influence on the S1 ↠S0 excitation, which is described as ``substituent-influenced''. In contrast, the 1-substituted derivatives display a strong influence on both the S1 ↠S0 and the S2 ↠S0 excitations. These observations are rationalized by considering the nature of the orbitals involved in the transitions. The existence of a nodal plane passing through the 2- and 7-positions, perpendicular to the molecular plane in the HOMO and LUMO of pyrene, largely accounts for the different behavior of derivatives substituted at the 2- and 2,7-positions. Herein, we report the photophysical properties of a series of 2-R-pyrenes {R = C3H6CO2H (1), Bpin (2; pin = OCMe2CMe2O), OC3H6CO2H (3), O(CH2)12Br (4), C≡CPh (5), C6H4-4-CO2Me (6), C6H4-4-B(Mes)2 (7), B(Mes)2 (8)} and 2,7-R2-pyrenes {R = Bpin (9), OH (10), C≡C(TMS) (11), C≡CPh (12), C≡C-C6H4-4-B(Mes)2 (13), C≡C-C6H4-4-NMe2 (14), C6H4-4-CO2C8H17 (15), N(Ph)-C6H4-4-OMe (16)} whose syntheses are reported elsewhere. Furthermore, we compare their properties to those of several related 1-R-pyrene derivatives {R = C3H6CO2H (17), Bpin (18), C≡CPh (19), C6H4-4-B(Mes)2 (20), B(Mes)2 (21)}. For all derivatives, modest (0.19) to high (0.93) fluorescence quantum yields were observed. For the 2- and 2,7-derivatives, fluorescence lifetimes exceeding 16 ns were measured, with most being ca. 50--80 ns. The 4-(pyren-2-yl)butyric acid derivative (1) has a long fluorescence lifetime of 622 ns, significantly longer than that of the commercially available 4-(pyren-1-yl)butyric acid (17). In addition to measurements of absorption and emission spectra and fluorescence quantum yields and lifetimes, time-dependent density functional theory calculations using the B3LYP and CAM-B3LYP functionals were also performed. A comparison of experimental and theoretically calculated wavelengths shows that both functionals were able to reproduce the trend in wavelengths observed experimentally. }, + Author = {Crawford, Andrew G. and Dwyer, Austin D. and Liu, Zhiqiang and Steffen, Andreas and Beeby, Andrew and P{\aa}lsson, Lars-Olof and Tozer, David J. and Marder, Todd B.}, + Date-Added = {2013-11-16 12:13:22 +0000}, + Date-Modified = {2013-11-16 12:13:31 +0000}, + Doi = {10.1021/ja2006862}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja2006862}, + Journal = {J. Am. Chem. Soc.}, + Number = {34}, + Pages = {13349-13362}, + Title = {Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja2006862}} + +@article{Lac12, + Abstract = { The properties of the ground and excited states of several porphyrins appended with external chelates coordinated to ruthenium-bisbipyridine units are reported. The important modification of the absorption spectrum upon coordination with the ruthenium complex showed that a significant electronic communication between the two subunits was present in the ground state. Experimental results were compared with quantum chemistry calculations performed at density functional theory and time-dependent density functional theory level. The influence of the exchange-correlation functional on the quality of the computed absorption spectrum is shown, and the better behavior of hybrid functionals over long-range corrected ones was rationalized. The excited states topology analysis, performed using natural transition orbitals, gave a more evident confirmation of the communication between the subunits and showed that these new compounds can be promising as dyes in dye-sensitized solar cells. }, + Author = {Lachaud, Fabien and Jeandon, Christophe and Beley, Marc and Ruppert, Romain and Gros, Philippe C. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-11-16 12:06:21 +0000}, + Date-Modified = {2013-11-16 12:06:30 +0000}, + Doi = {10.1021/jp307452d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307452d}, + Journal = {J. Phys. Chem. A}, + Number = {44}, + Pages = {10736-10744}, + Title = {Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307452d}} + +@article{Hom05, + Author = {Homem-de-Mello, P. and Mennucci, B. and Tomasi, J. and da Silva, A. B. F.}, + Date-Added = {2013-11-16 11:18:10 +0000}, + Date-Modified = {2013-11-16 11:18:10 +0000}, + Doi = {10.1007/s00214-005-0668-6}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Cationic dyes; Zindo; Time-dependent calculations; IEF-PCM}, + Language = {English}, + Number = {5}, + Pages = {274-280}, + Publisher = {Springer-Verlag}, + Title = {The effects of solvation in the theoretical spectra of cationic dyes}, + Url = {http://dx.doi.org/10.1007/s00214-005-0668-6}, + Volume = {113}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-005-0668-6}} + +@article{Shi08, + Abstract = {The major electronic absorption features in visible region were computationally investigated for a series of novel N-methylmaleimide derivatives. The newly synthesized compounds through the reaction of indolizines with N-methylmaleimides exhibited their maxima ranging 587--634 nm in solution at room temperature. Time dependent density functional theory (TD-DFT) calculations were performed in order to elucidate their structure--color relationship, as well as to assess its performance using a variety of exchange-correlation (XC) functionals and basis sets. 4-(Indolizin-3-yl)-1-methyl-2,5-dioxo-1H-pyrrole-3-carbonitrile (referred to 3a hereafter), a representative of the new compounds, was analyzed in detail on its intramolecular push--pull electronic structure. As a consequence of systematic evaluation of computational strategies for 3a, we found that the theoretical λmax obtained by PCM-TD-DFT/6-31+G(d, p)//DFT/6-311G(2d, 2p) level of theory, which was consistently employed throughout this study, has converged within 2 nm deviation from λmax of the most elaborated level considered. Among some of the molecules with near-planarity structure, unusual discrepancies between the theoretical and the experimental λmax were observed, which should be attributed to the well-known TD-DFT limitation to describe multi-configurational or charge transfer (CT) excitations. }, + Author = {Yasuhiro Shigemitsu and Kaori Komiya and Naoko Mizuyama and Yoshinori Tominaga}, + Date-Added = {2013-11-16 09:45:19 +0000}, + Date-Modified = {2013-11-20 12:45:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {TD-DFT}, + Number = {1--3}, + Pages = {92-101}, + Title = {TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Volume = {855}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}} + +@article{Esc11, + Abstract = { The UV−visible absorption spectra of six new optical sensors based on acidochromic azobenzenes have been measured and assigned with the help of quantum chemical calculations. The investigated compounds are able to monitor the pH in the range from pH 3−10. Using the hybrid density functional PBE0 and including solvent effects with a polarized continuum model, the agreement between the experimental and theoretical UV/vis spectra of the dyes in their neutral and anionic forms is very good. The spectroscopic ππ* states, responsible for the optical properties of the sensors, are described within an accuracy of 0.1 eV. Similar accuracy is demonstrated in the nÏ€* states. The ππ* states can be assigned as a charge transfer from the aromatic Ï€ orbital localized in the azo-phenol moiety to the antibonding Ï€* of the azo group. Under basic conditions, the spectrum is bathochromically shifted and more intense than in acid media. Upon substitution in the phenyl moiety, red- or blue-shifts of the UV−visible bands are observed depending on whether the substituent is electron-donor or -withdrawing, respectively. These effects are stronger at high pH values and can be rationalized in terms of the stabilization and/or destabilization of the involved frontier orbitals. }, + Author = {Escudero, Daniel and Trupp, Sabine and Bussemer, Beate and Mohr, Gerhard J. and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-11-14 16:00:34 +0000}, + Date-Modified = {2013-11-14 16:00:47 +0000}, + Doi = {10.1021/ct1007235}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1007235}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1062-1072}, + Title = {Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1007235}} + +@article{Lu10, + Author = {Shih-I Lu}, + Date-Added = {2013-11-14 15:49:52 +0000}, + Date-Modified = {2013-11-14 15:50:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {198 - 201}, + Title = {The K-band λmax values of the ultraviolet--visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Volume = {494}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}} + +@article{Fle11, + Author = {Scott Fleming and Andrew Mills and Tell Tuttle}, + Copyright = {Fleming et al; licensee Beilstein-Institut.}, + Date-Added = {2013-11-14 15:29:42 +0000}, + Date-Modified = {2013-11-14 15:30:13 +0000}, + Doi = {10.3762/bjoc.7.56}, + Issn = {1860-5397}, + Journal = {Beilstein J. Org. Chem.}, + Pages = {432-441}, + Title = {Predicting the UV--vis spectra of oxazine dyes}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.3762/bjoc.7.56}} + +@article{Kan12, + Abstract = {The red Pechmann dye ([small lambda]max = 550 nm) is the exo-dimer of 4-phenyl-3-butenolide connected at the [small alpha]-carbon by a double bond in a trans-fashion. The ring system is easily rearranged to the trans-endo-fused bicyclic 6-membered lactone dimer (yellow). Both lactones can be singly or doubly amidated with primary amines leading to further colour changes. The nature of the core heterocycle (exo- vs. endo-; 5- or 6-membered ring){,} core heteroatom (O vs. N) and additional substituents on the phenyl ring allows for exquisite control over colour achievable within a single dye family. Herein we present a detailed investigation of the modelling of the electronic spectra of the Pechmann dye family by time-dependent density functional theory (TDDFT). Whereas pure Hartree-Fock (TDHF) ab-initio calculation underestimates the UV/Vis absorption maximum{,} pure TDDFT leads to a large overestimation. The accuracy of the prediction is highly dependent on the mix of HF and DFT{,} with BMK (42% HF) and M06-2X (54% HF) giving the closest match with the experimental value. Among all basis sets evaluated{,} the computationally-efficient{,} DFT-optimized DGDZVP showed the best chemical accuracy/size profile. Finally{,} the dispersion interaction-corrected (SMD) implicit solvation model was found to be advantageous compared to the original IEFPCM. The absorption maxima of substituted Pechmann dyes and their rearranged lactone counterparts can be predicted with excellent accuracy (+/-6 nm) at the optimal SMD(toluene)/TD-BMK/DGDZVP//SMD(toluene)B3LYP/DGDZVP level of theory. Using this procedure{,} a small virtual library of novel{,} heterocycle-substituted Pechmann dyes were screened. Such substitution was shown to be a viable strategy for colour tuning{,} giving [small lambda]max from 522 (4-pyridyl) to 627 (2-indolyl) nm.}, + Author = {Kantchev, Eric Assen B. and Norsten, Tyler B. and Sullivan, Michael B.}, + Date-Added = {2013-11-14 15:18:30 +0000}, + Date-Modified = {2013-11-14 15:18:34 +0000}, + Doi = {10.1039/C2OB25806D}, + Issue = {33}, + Journal = {Org. Biomol. Chem.}, + Pages = {6682-6692}, + Publisher = {The Royal Society of Chemistry}, + Title = {Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening}, + Url = {http://dx.doi.org/10.1039/C2OB25806D}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2OB25806D}} + +@article{Rus13, + Author = {Laura Rustioni and Florent Di Meo and Maxime Guillaume and Osvaldo Failla and Patrick Trouillas}, + Date-Added = {2013-11-14 10:33:58 +0000}, + Date-Modified = {2013-11-14 10:33:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Number = {4}, + Pages = {4349 - 4357}, + Title = {Tuning color variation in grape anthocyanins at the molecular scale}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Volume = {141}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}} + +@article{Ano12, + Author = {El Hassane Anouar and Johannes Gierschner and Jean-Luc Duroux and Patrick Trouillas}, + Date-Added = {2013-11-14 10:31:27 +0000}, + Date-Modified = {2013-11-20 12:45:30 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Keywords = {Colour}, + Number = {1}, + Pages = {79-89}, + Title = {UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}} + +@article{Bal08, + Abstract = {Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different [small beta]-substituents{,} in order to design an efficient sensitizer for dye-sensitized solar cells. To calculate the excited states of the porphyrin analogues{,} at least the TD-B3LYP/6-31G* level of theory is needed to replicate the experimental absorption spectra. Solvation results were found to be invariant with respect to the type of model used (PCM vs. C-PCM). Most of the electronic transitions based on Gouterman{'}s four-orbital model of ZnTPP-A and ZnTPP-B are [small pi] [rightward arrow] [small pi]* transitions{,} so that cell efficiency can be enhanced by increasing the [small pi]-conjugation and electron-withdrawing capability of the [small beta]-substituent. This proposition was tested by inserting thiophene into the [small beta]-substituent of ZnTPP-A to form a new analogue{,} ZnTPP-C. Compared with ZnTPP-A and ZnTPP-B{,} ZnTPP-C has a smaller band gap{,} which brings LUMO closer to the conduction band of TiO2{,} and a red-shifted absorption spectrum with higher extinction coefficients{,} especially in the Q-band position.}, + Author = {Balanay, Mannix P. and Kim, Dong Hee}, + Date-Added = {2013-11-14 10:25:01 +0000}, + Date-Modified = {2013-11-14 10:25:06 +0000}, + Doi = {10.1039/B806097E}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5121-5127}, + Publisher = {The Royal Society of Chemistry}, + Title = {DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B806097E}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B806097E}} + +@article{Kip13, + Abstract = {A new tunable luminescent family of heterocyclic aromatic compounds containing boron has been prepared and characterized through NMR spectroscopy{,} mass spectrometry{,} absorption and fluorescence spectroscopy as well as structural study using single crystal X-ray crystallography. Spectroscopic properties of the new compounds were also studied using DFT and TDDFT computational models that showed very good agreement of the theoretical data with experimental results. Through introduction of auxochromic atoms such as sulfur and extension of the [small pi] system of the ligands it is possible to cover a large range of the visible spectrum. Activation and enhancement of the luminescence is achieved by condensation reactions that introduce the boron fragment forming stable{,} sublimable compounds suitable for OLED applications.}, + Author = {Kiprof, Paul and Carlson, Jeffrey C. and Anderson, Derrick R. and Nemykin, Victor N.}, + Date-Added = {2013-11-14 08:02:29 +0000}, + Date-Modified = {2013-11-14 08:02:33 +0000}, + Doi = {10.1039/C3DT51853A}, + Issue = {42}, + Journal = {Dalton Trans.}, + Pages = {15120-15132}, + Publisher = {The Royal Society of Chemistry}, + Title = {Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications}, + Url = {http://dx.doi.org/10.1039/C3DT51853A}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3DT51853A}} + +@article{Oku13, + Abstract = {Abstract We apply the non-empirical parameter tuning method proposed by Baer et al. to the CAM-B3LYP functional for the excitation energies of photochromic diarylethene derivatives in the closed- and open-ring isomers. Using the tuned parameter set, the time-dependent density functional theory calculations are found to well reproduce the experimental UV--Vis spectra with the same quality as our previous calculations with the parameter set obtained by referring the experimental values. These results demonstrate the performance of this parameter tuning method in the CAM-B3LYP functional for the excitation energies of unknown systems without any experimental data. }, + Author = {Katsuki Okuno and Yasuteru Shigeta and Ryohei Kishi and Masayoshi Nakano}, + Date-Added = {2013-11-14 08:01:26 +0000}, + Date-Modified = {2013-11-14 08:01:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {201 - 206}, + Title = {Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}} + +@article{Cer13, + Abstract = {Abstract The structural and electronic properties of thieno[3,4-b]pyrazine derivatives have been investigated with a Time-Dependent Density Functional Theory approach accounting for both solvent and long-range Coulombic effects. Using the selected protocol we could accurately reproduce the experimental geometrical parameters as well as the measured optical signatures, the latter including both local and charge-transfer transitions. New structures presenting optimized properties are designed and it is shown that compact structures based on the thieno[3,4-b]pyrazine core might present easily tunable transition energies, opening the door to new very low band-gap oligomers and systems with strong charge-transfer features. We also demonstrate that the absorption energies and charge-transfer strengths can be optimized independently for thieno[3,4-b]pyrazines. }, + Author = {Jos{\'e} P{\'e}dro C{\'e}ron-Carrasco and Aymeric Siard and Denis Jacquemin}, + Date-Added = {2013-11-13 21:36:01 +0000}, + Date-Modified = {2013-11-13 21:36:08 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {972 - 978}, + Title = {Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}} + +@article{Tho08b, + Abstract = {We report in this Letter vertical singlet--singlet excitation energies obtained for a series of croconate molecules with diradical character (DRC), using \{DFT\} and SF-TDDFT methods. We observe that at the single determinant/RB3LYP level the HOMO--LUMO gaps (HLG) match the experimental absorption for molecules with high DRC. The stable broken symmetry (BS)-UDFT solutions, which are slightly lower in total energy yield overestimated \{HLG\} due to spin contamination. For molecules with medium and small \{DRC\} stable solutions are obtained at the \{RB3LYP\} level but the \{HLG\} deviates from the experimental value, the deviation being quite large in the latter case. Excitation energies calculated using single reference spin flip (SF)-TDDFT methods are in good agreement with the experiment for the molecules with medium-small DRC. }, + Author = {Anup Thomas and Kola Srinivas and Ch. Prabhakar and K. Bhanuprakash and V. Jayathirtha Rao}, + Date-Added = {2013-11-13 20:46:35 +0000}, + Date-Modified = {2013-11-13 20:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {36--41}, + Title = {Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR): A \{DFT\} and SF-TDDFT study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Volume = {454}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}} + +@article{Jac11e, + Abstract = {Using time-dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C-PCM-CAM-B3LYP/6-311+G(d,p)//C-PCM-B3LYP/6-311G(d,p) approach represents an effective compromise between chemical accuracy and computational cost. In a second stage, we have compared the theoretical and experimental transition energies for 46 n → π☆ and 141 Ï€ → π☆ excitations. For the full set, that spans over a 302--565 nm domain, we obtained a mean absolute deviation of 13 nm (0.10 eV) and a linear correlation coefficient of 0.95, illustrating the accuracy of our approach, though some significant outliers pertained. In a last step, the impact of several modifications, that is, trans/cis isomerization, variation of the acidity of the medium and azo/hydrazo tautomerism have been modeled with two functionals. {\copyright} 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010}, + Author = {Jacquemin, Denis and Preat, Julien and Perp{\`e}te, Eric A. and Vercauteren, Daniel P. and Andr{\'e}, Jean-Marie and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-13 19:51:35 +0000}, + Date-Modified = {2013-11-13 19:51:44 +0000}, + Doi = {10.1002/qua.22910}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {azobenzene, absorption spectra, TD-DFT, PCM, tautomers, isomers}, + Number = {15}, + Pages = {4224--4240}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Absorption spectra of azobenzenes simulated with time-dependent density functional theory}, + Url = {http://dx.doi.org/10.1002/qua.22910}, + Volume = {111}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.22910}} + +@article{Pre10d, + Author = {Preat, J. and Jacquemin, D. and Michaux, C. and Perp\`ete, E.}, + Date-Added = {2013-11-13 19:48:28 +0000}, + Date-Modified = {2013-11-13 19:49:23 +0000}, + Journal = {Chem. Phys.}, + Pages = {56-68}, + Title = {Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells}, + Volume = {376}, + Year = {2010}} + +@article{Gar13, + Abstract = { The effect of the confinement in a single-wall carbon nanotube on the optical properties of β-carotene is studied at the time-dependent density functional theory level. A complex computational protocol has been developed, based on a multilayered ONIOM approach making use of a recent range-separated hybrid functional as well as dispersion corrections. The role of both mechanical and electronic embedding has been clearly pointed out, showing how the inclusion of the latter is mandatory for a correct description of the experimental data. The correct calculation of the bathochromic shift experimentally observed upon encapsulation (0.23 eV) shows the ability of this computational protocol to reproduce all the physics behind such a complex host--guest interaction. From a more chemical point of view, this study allows one to show how such a shift is related to both geometrical and polarization effects. }, + Author = {Garc{\'\i}a, Gregorio and Ciofini, Ilaria and Fern{\'a}ndez-G{\'o}mez, Manuel and Adamo, Carlo}, + Date-Added = {2013-11-13 15:56:51 +0000}, + Date-Modified = {2013-11-13 15:57:04 +0000}, + Doi = {10.1021/jz400254h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400254h}, + Journal = {J. Phys. Chem. Lett.}, + Number = {8}, + Pages = {1239-1243}, + Title = {Confinement Effects on UV--Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400254h}} + +@article{Bue68, + Address = {{175 FIFTH AVE, NEW YORK, NY 10010}}, + Author = {Buenker, R. J. and Peyerimhoff, S. D.}, + Date-Added = {2013-11-13 10:10:35 +0000}, + Date-Modified = {2015-03-27 12:13:59 +0000}, + Doc-Delivery-Number = {{C3454}}, + Doi = {{10.1007/BF00528266}}, + Issn = {{0040-5744}}, + Journal = {Theor. Chim. Acta}, + Journal-Iso = {{Theor. Chim. Acta}}, + Language = {{English}}, + Number = {3}, + Number-Of-Cited-References = {{21}}, + Pages = {183-199}, + Publisher = {{SPRINGER VERLAG}}, + Research-Areas = {{Chemistry}}, + Times-Cited = {{87}}, + Title = {CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIA}, + Type = {{Article}}, + Unique-Id = {{ISI:A1968C345400001}}, + Volume = {12}, + Web-Of-Science-Categories = {{Chemistry, Physical}}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00528266%7D}} + +@article{Sch04d, + Author = {Schirmer, J. and Trofimov, A. B.}, + Date-Added = {2013-11-13 10:05:32 +0000}, + Date-Modified = {2015-03-18 13:51:51 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1752875}, + Journal = {J. Chem. Phys.}, + Pages = {11449-11464}, + Title = {Intermediate state representation approach to physical properties of electronically excited molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1752875}} + +@article{Kal04, + Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, + Date-Added = {2013-11-13 10:04:22 +0000}, + Date-Modified = {2018-03-02 03:58:46 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1805494}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9257-9269}, + Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}} + +@article{And92, + Author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.}, + Date-Added = {2013-11-13 10:01:00 +0000}, + Date-Modified = {2017-11-13 08:07:51 +0000}, + Doi = {http://dx.doi.org/10.1063/1.462209}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {1218-1226}, + Title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.462209}} + +@article{Kon11, + Abstract = {We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent density functional theory (TDDFT) approach based on the frozen density embedding (FDE) method we are able to determine site energies and electronic couplings separately in a systematic way. This approach allows us to treat much larger systems in a quantum chemical way than would be feasible with a conventional density functional theory. Based on this method{,} we have simulated a series of mutagenesis experiments to investigate the effect of a lack of one pigment in the chlorophyll network on the excitation properties of the other pigments. From these calculations{,} we can conclude that conformational changes within the chlorophyll molecules{,} direct interactions with neighboring residues{,} and interactions with other chlorophyll pigments can lead to non-negligible changes in excitation energies. All of these factors are important when site energies shall be calculated with high accuracy. Moreover{,} the redistribution of the oscillator strengths due to exciton coupling has a large impact on the calculated absorption spectra. This indicates that modeling mutagenesis experiments requires us to consider the entire set of chlorophyll molecules in the wild type and in the mutant{,} rather than just considering the missing chlorophyll pigment. An analysis of the mixing of particular excitations and the coupling elements in the FDEc calculation indicates that some pigments in the chlorophyll network act as bridges which mediate the interaction between other pigments. These bridges are also supported by the calculations on the }, + Author = {Konig, Carolin and Neugebauer, Johannes}, + Date-Added = {2013-11-13 09:55:46 +0000}, + Date-Modified = {2017-01-18 03:21:22 +0000}, + Doi = {10.1039/C0CP02808H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10475-10490}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-Principles Calculation of Electronic Spectra of Light-Harvesting Complex II}, + Url = {http://dx.doi.org/10.1039/C0CP02808H}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP02808H}} + +@article{Duc12, + Author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2013-11-13 09:31:57 +0000}, + Date-Modified = {2013-11-13 09:32:01 +0000}, + Doi = {10.1103/PhysRevLett.109.167801}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {6}, + Pages = {167801}, + Publisher = {American Physical Society}, + Title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.167801}} + +@article{Bla11, + Author = {Blase, X. and Attaccalite, C.}, + Date-Added = {2013-11-13 09:30:44 +0000}, + Date-Modified = {2017-01-18 03:12:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3655352}, + Eid = {171909}, + Journal = {Appl. Phys. Lett.}, + Number = {17}, + Pages = {171909}, + Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes Within the Many-Body Bethe-Salpeter Approach}, + Url = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Volume = {99}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3655352}} + +@article{Bru13, + Abstract = { The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW code based on Gaussian basis functions, we benchmark a wide range of starting points for perturbative GW, including Hartree--Fock, LDA, PBE, PBE0, B3LYP, HSE06, BH&HLYP, CAM-B3LYP, and tuned CAM-B3LYP. In the evaluation of the ionization energy, the hybrid functionals are clearly superior results starting points when compared to Hartree--Fock, to LDA, or to the semilocal approximations. Furthermore, among the hybrid functionals, the ones with the highest proportion of exact-exchange usually perform best. Finally, the reliability of the frozen-core approximation, that allows for a considerable speed-up of the calculations, is demonstrated. }, + Author = {Bruneval, Fabien and Marques, Miguel A. L.}, + Date-Added = {2013-11-13 09:25:32 +0000}, + Date-Modified = {2013-11-13 09:25:47 +0000}, + Doi = {10.1021/ct300835h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300835h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {324-329}, + Title = {Benchmarking the Starting Points of the GW Approximation for Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300835h}} + +@article{Set13, + Abstract = { The GW-technology corrects the Kohn--Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT. }, + Author = {van Setten, M. J. and Weigend, F. and Evers, F.}, + Date-Added = {2013-11-13 09:23:17 +0000}, + Date-Modified = {2013-11-13 09:23:30 +0000}, + Doi = {10.1021/ct300648t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300648t}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {232-246}, + Title = {The GW-Method for Quantum Chemistry Applications: Theory and Implementation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300648t}} + +@article{Car06c, + Abstract = {{A study is presented of the solvatochromism of betaine-30 in a series of + solvents of different characteristics using a continuum solvation model, + the PCM, combined with the ZINDO semi-empirical model. Following a + common strategy, five classes of solvents are introduced, each + characterized by polarity, hydrogen bond acceptor/donor capability and + the eventual presence of chlorine atoms. These selected solvents are + used to optimize the PCM cavity to obtain results in good agreement with + experimental data and to find a rationalization for the complex mix of + solute-solvent interactions used to de. ne the well-known empirical + polarity scale E-T(30).}}, + Author = {Caricato, M and Mennucci, B and Tomasi, J}, + Date-Added = {2013-11-12 16:09:09 +0000}, + Date-Modified = {2013-11-12 16:09:43 +0000}, + Doi = {{10.1080/00268970500417994}}, + Issn = {{0026-8976}}, + Journal = {Mol. Phys.}, + Number = {5-7}, + Pages = {875-887}, + Researcherid-Numbers = {{Mennucci, Benedetta/H-2216-2011}}, + Title = {{Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30}}, + Unique-Id = {{ISI:000236853100020}}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268970500417994%7D}} + +@article{Per79, + Author = {Perkin, W. H.}, + Date-Added = {2013-11-12 15:30:49 +0000}, + Date-Modified = {2013-11-12 15:30:54 +0000}, + Doi = {10.1039/CT8793500717}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Trans.}, + Pages = {717-732}, + Publisher = {The Royal Society of Chemistry}, + Title = {LXXIV.-On mauveine and allied colouring matters}, + Url = {http://dx.doi.org/10.1039/CT8793500717}, + Volume = {35}, + Year = {1879}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/CT8793500717}} + +@article{Cao11, + Abstract = { Based on a new coumarin-BODIPY platform, compound 4 was rationally designed and synthesized as a novel ratiometric fluorescent sensor for fluoride anions. The sensor exhibited a large red shift (88 nm) in absorption and a drastic ratiometric fluorescent response (I472/I606 = 17.4) to fluoride anions. Density function theory and time-dependent density function theory calculations were conducted to rationalize the optical response of the sensor. }, + Author = {Cao, Xiaowei and Lin, Weiying and Yu, Quanxing and Wang, Jiaoliang}, + Date-Added = {2013-11-12 07:15:17 +0000}, + Date-Modified = {2013-11-12 07:15:27 +0000}, + Doi = {10.1021/ol202595t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202595t}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {6098-6101}, + Title = {Ratiometric Sensing of Fluoride Anions Based on a BODIPY-Coumarin Platform}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202595t}} + +@article{Boc13, + Abstract = {A series of novel non-symmetrical coumarin-fused BODIPY dyes were synthesised. Their absorption and emission properties are strongly influenced by substitution in the coumarin moiety. Diethylamino-substituted dyes showed near-IR emission with large Stokes shifts (up to 144 nm) and good fluorescence quantum yields.}, + Author = {Bochkov, Andrei Y. and Akchurin, Igor O. and Dyachenko, Oleg A. and Traven, Valery F.}, + Date-Added = {2013-11-12 06:55:36 +0000}, + Date-Modified = {2013-11-12 06:55:41 +0000}, + Doi = {10.1039/C3CC46498A}, + Journal = {Chem. Commun.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR-fluorescent coumarin-fused BODIPY dyes with large Stokes shifts}, + Url = {http://dx.doi.org/10.1039/C3CC46498A}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC46498A}} + +@article{Bar13, + Abstract = { The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally `tuned', which is shown to minimize the delocalization error (DE) in the cyanine Ï€ systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with `pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals. }, + Author = {Moore II, Barry and Autschbach, Jochen}, + Date-Added = {2013-11-06 13:54:23 +0000}, + Date-Modified = {2013-12-06 10:33:34 +0000}, + Doi = {10.1021/ct400649r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400649r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4991-5003}, + Title = {Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400649r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400649r}} + +@article{Gri13, + Author = {Grimme, Stefan}, + Date-Added = {2013-10-31 15:27:11 +0000}, + Date-Modified = {2013-10-31 15:27:29 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4811331}, + Eid = {244104}, + Journal = {J. Chem. Phys.}, + Pages = {244104}, + Title = {A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811331}} + +@article{Ord13, + Author = {Ordronneau, Lucie and Aubert, Vincent and Guerchais, V{\'e}ronique and Boucekkine, Abdou and Le Bozec, Hubert and Singh, Anu and Ledoux, Isabelle and Jacquemin, Denis}, + Date-Added = {2013-10-31 15:25:13 +0000}, + Date-Modified = {2013-11-12 09:22:21 +0000}, + Doi = {10.1002/chem.201300517}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {coordination chemistry, density functional calulations, diarylethene, nonlinear optics, photochrome}, + Pages = {5845--5849}, + Publisher = {WILEY-VCH Verlag}, + Title = {The First Hexadithienylethene-Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies}, + Url = {http://dx.doi.org/10.1002/chem.201300517}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300517}} + +@article{Ban13, + Abstract = {The development of functional 1{,}8-naphthalimide derivatives as DNA targeting{,} anticancer and cellular imaging agents is a fast growing area and has resulted in several such derivatives entering into clinical trials. This review gives an overview of the many discoveries and the progression of the use of 1{,}8-naphthalimides as such agents and their applications to date; focusing mainly on mono-{,} bis-naphthalimide based structures{,} and their various derivatives (e.g. amines{,} polyamine conjugates{,} heterocyclic{,} oligonucleotide and peptide based{,} and those based on metal complexes). Their cytotoxicity{,} mode of action and cell-selectivity are discussed and compared. The rich photophysical properties of the naphthalimides (which are highly dependent on the nature and the substitution pattern of the aryl ring) make them prime candidates as probes as the changes in spectroscopic properties such as absorption{,} dichroism{,} and fluorescence can all be used to monitor their binding to biomolecules. This also makes them useful species for monitoring their uptake and location within cells without the use of co-staining. The photochemical properties of the compounds have also been exploited{,} for example{,} for photocleavage of nucleic acids and for the destruction of tumour cells.}, + Author = {Banerjee, Swagata and Veale, Emma B. and Phelan, Caroline M. and Murphy, Samantha A. and Tocci, Gillian M. and Gillespie, Lisa J. and Frimannsson, Daniel O. and Kelly, John M. and Gunnlaugsson, Thorfinnur}, + Date-Added = {2013-10-31 15:11:59 +0000}, + Date-Modified = {2013-10-31 15:12:05 +0000}, + Doi = {10.1039/C2CS35467E}, + Issue = {4}, + Journal = {Chem. Soc. Rev.}, + Pages = {1601-1618}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent advances in the development of 1{,}8-naphthalimide based DNA targeting binders{,} anticancer and fluorescent cellular imaging agents}, + Url = {http://dx.doi.org/10.1039/C2CS35467E}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35467E}} + +@article{Fra13, + Abstract = {Complexation of iminocoumarin derivatives with BF3[middle dot]OEt2 provides novel N[caret]N boron(iii) dyes exhibiting high absorption coefficients and quantum yields as great as 81%. The excellent chemical stability of these dyes enables the grafting of Boranil or Bodipy units to give derivatives in which the Borico subunit can act either as an energy acceptor or as an antenna for a red emitting fluorophore.}, + Author = {Frath, Denis and Poirel, Arnaud and Ulrich, Gilles and De Nicola, Antoinette and Ziessel, Raymond}, + Date-Added = {2013-10-30 19:23:06 +0000}, + Date-Modified = {2013-10-30 19:23:13 +0000}, + Doi = {10.1039/C3CC41555D}, + Issue = {43}, + Journal = {Chem. Commun.}, + Pages = {4908-4910}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescent boron(iii) iminocoumarins (Boricos)}, + Url = {http://dx.doi.org/10.1039/C3CC41555D}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC41555D}} + +@article{Chi13b, + Abstract = { The simulations of excited-state properties, that is, the 0--0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Time-Dependent Density Functional Theory (TD-DFT) approach. We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response (LR) and the state specific (SS) Polarizable Continuum Model (PCM) methods in both their equilibrium (eq) and nonequilibrium (neq) limits. We show that the combination of the SS-PCM scheme to a functional incorporating a low amount of exact exchange can yield unphysical values for molecules presenting large increase of their dipole moments upon excitation. We therefore apply a functional possessing a large exact exchange ratio to simulate the properties of NBO dyes, including large dyads. }, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2013-10-30 10:20:26 +0000}, + Date-Modified = {2013-12-06 10:33:56 +0000}, + Doi = {10.1021/ct400392r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400392r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3127-3135}, + Title = {Boranil and Related NBO Dyes: Insights From Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400392r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400392r}} + +@article{Tan13, + Abstract = { A wide variety of cyclic molecular architectures are built of modular subunits and can be formed combinatorially. The mathematics for enumeration of such objects is well-developed yet lacks key features of importance in chemistry, such as specifying (i) the structures of individual members among a set of isomers, (ii) the distribution (i.e., relative amounts) of products, and (iii) the effect of nonequal ratios of reacting monomers on the product distribution. Here, a software program (Cyclaplex) has been developed to determine the number, identity (including isomers), and relative amounts of linear and cyclic architectures from a given number and ratio of reacting monomers. The program includes both mathematical formulas and generative algorithms for enumeration; the latter go beyond the former to provide desired molecular-relevant information and data-mining features. The program is equipped to enumerate four types of architectures: (i) linear architectures with directionality (macroscopic equivalent = electrical extension cords), (ii) linear architectures without directionality (batons), (iii) cyclic architectures with directionality (necklaces), and (iv) cyclic architectures without directionality (bracelets). The program can be applied to cyclic peptides, cycloveratrylenes, cyclens, calixarenes, cyclodextrins, crown ethers, cucurbiturils, annulenes, expanded meso-substituted porphyrin(ogen)s, and diverse supramolecular (e.g., protein) assemblies. The size of accessible architectures encompasses up to 12 modular subunits derived from 12 reacting monomers or larger architectures (e.g. 13--17 subunits) from fewer types of monomers (e.g. 2--4). A particular application concerns understanding the possible heterogeneity of (natural or biohybrid) photosynthetic light-harvesting oligomers (cyclic, linear) formed from distinct peptide subunits. }, + Author = {Taniguchi, Masahiko and Du, Hai and Lindsey, Jonathan S.}, + Date-Added = {2013-10-01 08:22:13 +0000}, + Date-Modified = {2013-10-01 08:22:32 +0000}, + Doi = {10.1021/ci400175f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ci400175f}, + Journal = {J. Chem. Inf. Model.}, + Number = {9}, + Pages = {2203-2216}, + Title = {Enumeration of Virtual Libraries of Combinatorial Modular Macrocyclic (Bracelet, Necklace) Architectures and Their Linear Counterparts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Volume = {53}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ci400175f}} + +@article{Mut13, + Abstract = { 2-(2′-Hydroxyphenyl)imidazo[1,2-a]pyridine (HPIP, 1) and its derivatives are synthesized, and their fluorescence properties are studied. Although all the compounds show faint dual emission (Φ ≈ 0.01), which is assigned to the normal and excited-state intramolecular proton transfer (ESIPT) fluorescence in a fluid solution, they generally display efficient ESIPT fluorescence (Φ up to 0.6) in a polymer matrix. The introduction of electron-donating and electron-withdrawing groups into the phenyl ring causes blue and red shifts of the ESIPT fluorescence emission band, respectively. On the other hand, the introduction of such groups into the imidazopyridine part results in fluorescence shifts in the opposite directions. The results of ab initio quantum chemical calculations of the intramolecular proton-transferred (IPT) state are well in line with the ESIPT fluorescence energies. The plots of the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels against the Hammett substituent constants (σ) show good linearity with different slopes, which can rationalize the effect of the substituent and its position on the IPT state. Therefore, we have developed a series of HPIPs as new ESIPT fluorescent compounds and demonstrate that ESIPT fluorescence properties would be rationally tuned using quantum chemical methods. }, + Author = {Mutai, Toshiki and Sawatani, Hirotaka and Shida, Toshihide and Shono, Hideaki and Araki, Koji}, + Date-Added = {2013-09-23 14:29:20 +0000}, + Date-Modified = {2013-09-23 14:29:28 +0000}, + Doi = {10.1021/jo302711t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo302711t}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2482-2489}, + Title = {Tuning of Excited-State Intramolecular Proton Transfer (ESIPT) Fluorescence of Imidazo[1,2-a]pyridine in Rigid Matrices by Substitution Effect}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo302711t}} + +@article{Roo14, + Abstract = {Abstract The intramolecular proton transfer reactions in 2-(2'-hydroxyphenyl)benzoxazole + (HBO) and its naphthalene-fused analogues, (HNB1-3) in both \{S0\} + and \{S1\} states at the PBE1PBE/6-311++G(2d,2p) level of theory + in the gas phase and water have been investigated to find the effects + of extension of aromaticity on the intramolecular proton transfer + and photophysical properties. The results show that the ground state + intramolecular proton transfer (GSIPT) in the studied species is + impossible. Excited states potential energy surface calculations + support the existence of \{ESIPT\} process. Structural parameters, + relative energy of isomers, H-bonding energy, adsorption and emission + bands, vertical excitation and emission energies, oscillator strength, + fluorescence rate constant, dipole moment, atomic charges and electron + density at critical points were calculated. Orbital analysis shows + that vertical \{S0\} → \{S1\} transition in the studied molecules + corresponds essentially to the excitation from \{HOMO\} (Ï€) to \{LUMO\} + (π∗). The potential of \{HNB2\} molecule as an emissive and electron + transport material in designing improved organic white light emitting + diodes is predicted in this work. Our calculations are also supported + by the experimental observations. }, + Author = {Hossein Roohi and Fahimeh Hejazi and Nafiseh Mohtamedifar and Mahjobeh Jahantab}, + Date-Added = {2013-09-23 13:50:59 +0000}, + Date-Modified = {2013-10-01 17:34:56 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.068}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Pages = {228--238}, + Title = {Excited state intramolecular proton transfer (ESIPT) in 2-(2'-hydroxyphenyl)benzoxazole and its naphthalene-fused analogues: A TD-DFT quantum chemical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Volume = {118}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.068}} + +@article{Tsa10, + Abstract = { In this study, we used TD-PBE0 calculations to investigate the first + singlet excited state (S1) behavior of 2-(2′-hydroxyphenyl)benzimidazole + (HBI) and its amino derivatives. We employed the potential energy + surfaces (PESs) at the S1 state covering the normal syn, tautomeric + (S1−Tsyn), and intramolecular charge-transfer (S1−TICT) states + in ethanol and cyclohexane to investigate the reaction mechanisms, + including excited-state intramolecular proton transfer (ESIPT) and + intramolecular charge-transfer (ICT) processes. Two new S1−TICT + states, stable in ethanol and cyclohexane, were found for HBI and + its amino derivatives; they are twisted and pyramidalized. The flat + PES of the ICT process makes the S1−TICT states accessible. The + S1−TICT state is effective for radiationless relaxation, which + is responsible for quenching the fluorescence of the S1−Tsyn state. + In contrast to the situation encountered conventionally, the S1−TICT + state does not possess a critically larger dipole moment than its + precursor, S1−Tsyn state; hence, it is not particularly stable + in polar solvents. On the basis of the detailed PESs, we rationalize + various experimental observations complementing previous studies + and provide insight to understand the excited-state reaction mechanisms + of HBI and its amino derivatives. }, + Author = {Tsai, Hui-Hsu Gavin and Sun, Hui-Lun Sara and Tan, Chun-Jui}, + Date-Added = {2013-09-23 13:47:45 +0000}, + Date-Modified = {2013-09-23 13:47:50 +0000}, + Doi = {10.1021/jp100022y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100022y}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20184331}, + Number = {12}, + Pages = {4065-4079}, + Title = {TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2-Hydroxyphenyl)benzimidazole and its Amino Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100022y}} + +@article{Rio95, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:15 +0000}, + Doi = {10.1021/j100033a014}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100033a014}, + Journal = {J. Phys. Chem.}, + Number = {33}, + Pages = {12456-12460}, + Title = {Ab Initio Study of Ground and Excited State Proton Transfer in 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Volume = {99}, + Year = {1995}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100033a014}} + +@article{Rio98, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:11 +0000}, + Doi = {10.1021/jp971949j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp971949j}, + Journal = {J. Phys. Chem. A}, + Number = {9}, + Pages = {1560-1567}, + Title = {Ab Initio Study of the Hydrogen Bond and Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole and 2-(2'-Hydroxyphenyl)bezimidazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Volume = {102}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp971949j}} + +@article{Fer99, + Abstract = {It is common practice in Computational Chemistry to model the behaviour + of bulky compounds from simplified structures. This procedure enables + the use of higher computational levels, with generally improved results. + The most crucial problem in this methodology is choosing how simple + the structures in question should be, in fact, oversimplification + in this context can lead to a highly different behaviour relative + to the starting one. In order to check how valid this approach is, + in this work we modelled intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole + in its ground and first excited singlet states from structures simplified + to a variable extent. Ab initio calculations at the HF/3-21G level + in the ground state and the CIS/3-21G level in the excited state + included geometric optimization of potential tautomers and the intervening + transition states. The results obtained reveal that the structure + of the original compound must be simplified carefully if spurious + conclusions are to be avoided. }, + Author = {Fernandez-Ramos, A. and Rodriguez-Otero, J. and Rios, M. A. and Soto, J.}, + Date-Added = {2013-09-23 13:44:12 +0000}, + Date-Modified = {2015-12-04 13:29:18 +0000}, + Doi = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct.}, + Keywords = {Proton transfer}, + Number = {2--3}, + Pages = {255--262}, + Title = {Intramolecular proton transfer in 2-(2'-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Volume = {489}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}} + +@article{deV03, + Abstract = { The involvement of skeletal deformations in the ultrafast excited-state + proton transfer of 2-(2`-hydroxyphenyl)benzothiazole (HBT) and + the identification of the vibrational modes active in the process + are reported. A multidimensional ab initio calculation of ground + and excited states at the HF/DFT and CIS/TDDFT level renders the + relevant portions of the potential energy surfaces around the minimum-energy + path connecting the enol and keto configuration. The frequencies + and potential energy distributions of the normal modes and the corresponding + deformations of the molecule are calculated for all minimum-energy + geometries. Along the minimum-energy path, the nuclear deformation + is projected onto the relevant normal modes. This normal-mode analysis + shows that mainly five low-frequency in-plane vibrations are associated + with the electronic rearrangement and the transfer of the proton. + The theoretical findings are in quantitative agreement with the experimental + study presented in the accompanying paper. }, + Author = {de Vivie-Riedle, Regina and De Waele, Vincent and Kurtz, Lukas and Riedle, Eberhard}, + Date-Added = {2013-09-23 13:42:25 +0000}, + Date-Modified = {2013-09-23 13:42:30 +0000}, + Doi = {10.1021/jp035204r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035204r}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10591-10599}, + Title = {Ultrafast Excited-State Proton Transfer of 2-(2'-Hydroxyphenyl)benzothiazole: Theoretical Analysis of the Skeletal Deformations and the Active Vibrational Modes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035204r}} + +@article{Das94, + Author = {Das, Kaustuv and Sarkar, Nilmoni and Ghosh, Ajit Kumar and Majumdar, Devashis and Nath, Deb Narayan and Bhattacharyya, Kankan}, + Date-Added = {2013-09-23 13:41:39 +0000}, + Date-Modified = {2013-09-23 13:41:39 +0000}, + Doi = {10.1021/j100088a006}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100088a006}, + Journal = {J. Phys. Chem.}, + Number = {37}, + Pages = {9126-9132}, + Title = {Excited-State Intramolecular Proton Transfer in 2-(2-Hydroxyphenyl)benzimidazole and -benzoxazole: Effect of Rotamerism and Hydrogen Bonding}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100088a006}} + +@article{Lav93, + Author = {Lavtchieva, L. and Enchev, V. and Smedarchina, Z.}, + Date-Added = {2013-09-23 13:41:20 +0000}, + Date-Modified = {2013-09-23 13:41:26 +0000}, + Doi = {10.1021/j100104a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100104a009}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {306-310}, + Title = {Golden rule study of excited-state proton transfer in 2-(2-hydroxyphenyl)benzoxazole and 2-(2-hydroxy-4-methylphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100104a009}} + +@article{Zha12d, + Abstract = {In this perspective we introduce the basic photophysics of the excited-state + intramolecular proton transfer (ESIPT) chromophores{,} then the state-of-the-art + development of the ESIPT chromophores and their applications in chemosensors{,} + biological imaging and white-light emitting materials are summarized. + Most of the applications of the ESIPT chromophores are based on the + photophysics properties{,} such as design of fluorescent chemosensors + by perturbation of the ESIPT process upon interaction with the analytes{,} + their use as biological fluorescent tags to study DNA-protein interaction + by probing the variation of the hydration{,} or design of white-light + emitting materials by employing the large Stokes shift of the ESIPT + chromophores (to inhibit the Foster energy transfer of the components). + The photophysical mechanism of these applications is discussed. Furthermore{,} + a new research topic concerning the ESIPT chromophores is proposed + based on our group{'}s results{,} that is{,} to develop organic triplet + sensitizers with ESIPT chromophores.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Chen, Yinghui and Guo, Huimin and Yang, Pei}, + Date-Added = {2013-09-23 13:40:06 +0000}, + Date-Modified = {2013-09-23 13:40:15 +0000}, + Doi = {10.1039/C2CP23144A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8803-8817}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials}, + Url = {http://dx.doi.org/10.1039/C2CP23144A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23144A}} + +@article{Hel70, + Author = {Heller, Adam and Williams, David L.}, + Date-Added = {2013-09-23 13:39:41 +0000}, + Date-Modified = {2013-09-23 13:39:45 +0000}, + Doi = {10.1021/j100720a003}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100720a003}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {4473-4480}, + Title = {Intramolecular proton transfer reactions in excited fluorescent compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Volume = {74}, + Year = {1970}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100720a003}} + +@article{Abo12, + Abstract = { The solvent-dependent ground-state conformational equilibrium and + excited-state dynamics of 2-(2`-hydroxyphenyl)benzoxazole have + been characterized in several solvents on the femtosecond to nanosecond + time scales. The only observable ground-state tautomer is the enol, + which exists in equilibrium between the syn- and anti-rotational + isomers. In the anti-enol isomer, the phenyl hydroxyl group appears + to not interact strongly with solvent but rather forms a strong intramolecular + hydrogen bond with the benzoxazole oxygen atom. In the syn-enol isomer, + the phenyl hydroxyl proton may interact with solvent or form an internal + hydrogen bond with the benzoxazole nitrogen atom. Upon excitation, + the proton is transferred from the oxygen atom to the nitrogen atom + of the internally hydrogen bonded syn-enol isomer in 170 fs, regardless + of the solvent. The lifetime of the resulting excited keto tautomer + is solvent dependent and on the order of picoseconds. In addition + to these dynamics, several additional dynamic processes are detected + which may correspond to relaxation of a distorted excited keto tautomer. + }, + Author = {Abou-Zied, Osama K. and Jimenez, Ralph and Thompson, Elizabeth H. Z. and Millar, David P. and Romesberg, Floyd E.}, + Date-Added = {2013-09-23 13:39:13 +0000}, + Date-Modified = {2013-09-23 13:39:18 +0000}, + Doi = {10.1021/jp013915o}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp013915o}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3665-3672}, + Title = {Solvent-Dependent Photoinduced Tautomerization of 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp013915o}} + +@article{Che12b, + Abstract = {2-(2′,6′-Dihydroxyphenyl)benzoxazole (DHBO) has been synthesized + by using palladium-catalyzed oxidative cyclization. The compound + utilizes both O--H···N and O--H···O bonds to ensure a coplanar + structure between the benzoxazole and phenol fragments. Optical comparison + with the parent compound 2-(2′-hydroxyphenyl)benzoxazole (HBO) + reveals that the dual hydrogen bonding in \{DHBO\} plays an essential + role in raising the desirable keto emission for \{ESIPT\} and tuning + the polarity sensitivity toward the molecular environment. \{DHBO\} + also exhibits a higher quantum yield (Ï•fl = 0.108 in methanol) + than \{HBO\} (Ï•fl = 0.0025) in the same solvent. }, + Author = {Wei-Hua Chen and Yi Pang}, + Date-Added = {2013-09-23 13:38:35 +0000}, + Date-Modified = {2013-10-01 17:35:16 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {2-(2′,6′-Dihydroxyphenyl)benzoxazole}, + Number = {14}, + Pages = {1914--1918}, + Title = {Excited-state intramolecular proton transfer in 2-(2',6'-dihydroxyphenyl)benzoxazole: effect of dual hydrogen bonding on the optical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}} + +@article{Cha13, + Abstract = { The band shapes corresponding to both the absorption and emission spectra of a set of 20 representative conjugated molecules, including recently synthesized structures, have been simulated with a Time-Dependent Density Functional Theory model including diffuse atomic orbitals and accounting for bulk solvent effects. Six hybrid functionals, including two range-separated hybrids (B3LYP, PBE0, M06, M06-2X, CAM-B3LYP, and LC-PBE) have been assessed in light of the experimental band shapes obtained for these conjugated compounds. Basis set and integration grid effects have also been evaluated. It turned out that all tested functionals but LC-PBE reproduce the main experimental features for both absorption and fluorescence, though the average errors are significantly larger for the latter phenomena. No single functional stands out as the most accurate for all aspects, but B3LYP yields the smallest mean absolute deviation. On the other hand, M06-2X could be a valuable compromise for excited-states as it reproduces the 0--0 energies and also gives reasonable band shapes. The typical mean absolute deviations between the relative positions of the experimental and theoretical peaks in the vibrationally resolved spectra are ca. 100 cm--1 for absorption and 250 cm--1 for emission. In the same time, the relative intensities of the different maxima are reproduced by TD-DFT with a ca. 10--15% accuracy. }, + Author = {Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Mennucci, Benedetta and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2013-09-12 11:34:25 +0000}, + Date-Modified = {2013-12-06 10:34:58 +0000}, + Doi = {10.1021/ct4000795}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4000795}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2749-2760}, + Title = {Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4000795}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4000795}} + +@article{Irg08, + Author = {Irgibaeva, I. S. and Birilzhaniva, D. A. and Barashkov, N. N.}, + Date-Added = {2013-09-05 07:58:29 +0000}, + Date-Modified = {2013-09-05 07:59:41 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2700--2710}, + Title = {Research of Electronic Absorption Spectra of Benzazols Derivatives by Ab Initio Calculations}, + Volume = {108}, + Year = {2008}} + +@article{Shi13, + Author = {Shigemitsu, Y. and Mutai, T. and Houjou, H. and Araki, K.}, + Date-Added = {2013-09-05 07:51:53 +0000}, + Date-Modified = {2013-09-05 07:51:53 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {12041--12048}, + Title = {Excited-State Intramolecular Proton Transfer (ESIPT) Emission of Hydroxyphenylimidazopyridine: Computational Study on Enhanced and Polymorph-Dependent Luminescence in the Solid State}, + Volume = {116}, + Year = {2013}} + +@article{Bar09c, + Author = {Barbatti, M. and Aquino, A. J. A. and Lischka, H. and Schriever, C. and Lochbrunner, S. and Riedle, E.}, + Date-Added = {2013-09-05 07:51:41 +0000}, + Date-Modified = {2013-09-05 07:51:41 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1406--1415}, + Title = {Ultrafast internal conversion pathway and mechanism in 2-(20-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems}, + Volume = {11}, + Year = {2009}} + +@misc{EPSIT-1, + Date-Added = {2013-09-04 22:03:15 +0000}, + Date-Modified = {2013-09-24 11:27:24 +0000}, + Note = {Note that rotamers (with an O-H$\cdots$O hydrogen bonds) have been considered in a previous study on simpler HBO structures, \cite{Sye13} and have been shown to be irrealistic for both $S_0$ and $S_1$.}} + +@misc{EPSIT-2, + Date-Added = {2013-09-04 21:59:03 +0000}, + Date-Modified = {2013-09-24 11:27:44 +0000}, + Note = {The transition states present imaginary frequencies of -842 cm$^{-1}$ (-1201 cm$^{-1}$) and -816 cm$^{-1}$ (-1256 cm$^{-1}$) for {\bfseries 1} and {\bfseries 2} in the $S_0$ ($S_1$), respectively.}} + +@article{Sye13, + Author = {Syetov, Y.}, + Date-Added = {2013-09-04 21:57:15 +0000}, + Date-Modified = {2013-09-04 21:57:15 +0000}, + Doi = {10.1007/s10895-013-1196-8}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Density functional theory; Excited state proton transfer; Benzoxazole derivatives; Fluorescence; Absorption; Radiationless transitions}, + Language = {English}, + Number = {4}, + Pages = {689-696}, + Publisher = {Springer US}, + Title = {TDDFT Calculations of Electronic Spectra of Benzoxazoles Undergoing Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1007/s10895-013-1196-8}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1196-8}} + +@article{Mas13c, + Abstract = {This article describes the multistep synthesis and photophysical properties of three highly fluorescent dyes based on the 2-(2′-hydroxyphenyl)benzoxazole (HBO) scaffold and their resulting chelation to a BF2 fragment. These dyes possess functionalization at the 3,5-positions of the phenol ring with an ethynyl-extended fragment bearing TMS, p-tBuC6H4, or p-NnBu2C6H4 groups. All of the new compounds were characterized by NMR spectroscopy, mass spectrometry, and elemental analysis. The optical properties of the HBO dyes reveal the presence of enol and keto bands as a result of a strong excited-state intramolecular proton transfer (ESIPT). This ESIPT process is highly dependent on the nature of the electronic substituents and the polarity of the solvent. Upon coordination to a BF2 fragment, typical singlet emission is observed with λem ranging from 439 to 553 nm and quantum yields from 0.03 to 0.36. If aromatic amines are involved, strong aggregates are observed that could be dissociated upon protonation of the lone electron pair.}, + Author = {Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2013-09-04 21:44:16 +0000}, + Date-Modified = {2013-09-04 21:44:34 +0000}, + Doi = {10.1002/ejoc.201300616}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Heterocycles, Borates, Dyes/pigments, Fluorescence, Proton transfer}, + Number = {25}, + Pages = {5701--5709}, + Publisher = {WILEY-VCH Verlag}, + Title = {Effect of 3,5-Disubstitution on the Optical Properties of Luminescent 2-(2′-Hydroxyphenyl)benzoxazoles and Their Borate Complexes}, + Url = {http://dx.doi.org/10.1002/ejoc.201300616}, + Volume = {2013}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201300616}} + +@article{Mur12, + Author = {Muranaka, A. and Ohira, S. and Hashizume, D. and Koshino, H. and Fyotani, F. and Hirayama, M. and Uchiyama, S.}, + Date-Added = {2013-09-04 21:37:15 +0000}, + Date-Modified = {2013-09-04 21:38:41 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {190--193}, + Volume = {134}, + Year = {2012}} + +@article{Che13, + Author = {Chen, Z. and Giorgi, M. and Jacquemin, D. and Elhabiri, M. and Siri, O.}, + Date-Added = {2013-09-04 21:34:44 +0000}, + Date-Modified = {2013-09-04 21:36:15 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {6250--6254}, + Title = {Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light}, + Volume = {52}, + Year = {2013}} + +@article{Guo12b, + Author = {Guo, X. and Cao, Z.}, + Date-Added = {2013-07-02 10:53:41 +0000}, + Date-Modified = {2013-07-02 10:54:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224313}, + Title = {Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study}, + Volume = {137}, + Year = {2012}} + +@article{Gom09, + Author = {Gomez-Jimenez, M. D. and Pou-Amerigo, R. and Orti, E.}, + Date-Added = {2013-07-02 10:52:09 +0000}, + Date-Modified = {2013-07-02 10:52:49 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {A theoretical study of the low-lying excited states of thieno†3,4-b‡pyrazine}, + Volume = {131}, + Year = {2009}} + +@article{Wan11, + Author = {Wang, Y. and Peng, Q. and Hou, Q. and Zhao, K. and Liang, Y. and Li, B.}, + Date-Added = {2013-07-02 10:45:43 +0000}, + Date-Modified = {2013-07-02 10:46:31 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {257--270}, + Title = {Tuning the electronic structures and optical properties of fluorene-based donor--acceptor copolymers by changing the acceptors: a theoretical study}, + Volume = {129}, + Year = {2011}} + +@article{Zho10c, + Abstract = { Two kinds of thieno[3,4-b]pyrazine-based monomers, 2,3-dimethyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine and 2,3-diphenyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine, were synthesized via an improved synthetic route. These two monomers and 4,7-di(2-bromothien-5-yl)-2,1,3-benzothiadiazole were copolymerized with three donor segments (fluorene, carbazole, and indolocarbazole) separately by a Suzuki cross-coupling reaction to give six types of 5,7-dithien-2-yl-thieno[3,4-b]pyrazine (DTTP)-based donor−acceptor (D−A) copolymers (TP1-6) and three types of 5,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT)-based D−A copolymers (PF-DTBT, PC-DTBT, and PIC-DTBT). The optical properties, electrochemical behavior, and energy levels of these nine copolymers were investigated. The photovoltaic performance of the copolymers was compared and discussed considering their energy levels. }, + Author = {Zhou, Erjun and Cong, Junzi and Yamakawa, Shimpei and Wei, Qingshuo and Nakamura, Motoshi and Tajima, Keisuke and Yang, Chunhe and Hashimoto, Kazuhito}, + Date-Added = {2013-07-02 09:28:09 +0000}, + Date-Modified = {2013-07-02 09:28:19 +0000}, + Doi = {10.1021/ma100039q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma100039q}, + Journal = {Macromolecules}, + Number = {6}, + Pages = {2873-2879}, + Title = {Synthesis of Thieno[3,4-b]pyrazine-Based and 2,1,3-Benzothiadiazole-Based Donor−Acceptor Copolymers and their Application in Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma100039q}} + +@article{Qin12, + Abstract = {Alternating low bandgap Ï€-conjugated polymers consisting of 5,7-dithien-2-yl-thieno[3-4-b]pyrazine and phenylene linked directly (PP-DTTP) and by ethynylene linkages (PPE-DTTP) have been prepared in high yields by Suzuki coupling polymerization and Sonogashira condensation, respectively. Thin films of PPE-DTTP and PP-DTTP exhibit an optical bandgap of 1.55 and 1.36 eV, respectively, and the devices provide estimated power conversion efficiencies (PCE) of 0.82% and 0.30%, respectively, in bulk heterojunction solar cells with [6,6]-phenyl \{C61\} butyric acid methyl ester (PCBM) as the acceptor. Preliminary optimizations of the devices based on PPE-DTTP gave 1.20% PCE, which ranks in one of the best \{PCEs\} of thieno[3-4-b]pyrazines based solar cells. After the introduction of ethynylene linkages in PPE-DTTP, a higher open circuit voltage and a higher short circuit current were obtained with no loss of the fill factor though PPE-DTTP has a higher bandgap, therefore PPE-DTTP shows better performance, which was contributed by the more efficient intramolecular electron transport in PPE-DTTP demonstrated by the hole mobility results and quantum chemistry calculations. }, + Author = {Hongmei Qin and Lisheng Li and Yang Li and Xiaobin Peng and Junbiao Peng and Yong Cao and Nurulla Ismayil and Wei Shi}, + Date-Added = {2013-07-02 09:23:43 +0000}, + Date-Modified = {2013-07-02 09:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}, + Issn = {0014-3057}, + Journal = {Eur. Polymer J.}, + Keywords = {Ethynylene linkages}, + Number = {12}, + Pages = {2076 - 2084}, + Title = {Enhancing the performance of a thieno[3-4-b]pyrazine based polymer solar cell by introducing ethynylene linkages}, + Url = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}} + +@article{Kit94, + Abstract = {New narrow bandgap polymers with bandgaps of 1.0-1.5 eV have been synthesized from the title monomers.}, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 09:19:15 +0000}, + Date-Modified = {2013-07-02 09:19:20 +0000}, + Doi = {10.1039/C39940001585}, + Issue = {13}, + Journal = {J. Chem. Soc.{,} Chem. Commun.}, + Pages = {1585-1586}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of new narrow bandgap polymers based on 5{,}7-di(2-thienyl)thieno[3{,}4-b]pyrazine and its derivatives}, + Url = {http://dx.doi.org/10.1039/C39940001585}, + Volume = {0}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C39940001585}} + +@article{Ras04, + Abstract = {In order to better understand the optical properties of polythieno[3,4-b]pyrazine materials, the photophysical characteristics of a series of monomeric 2,3-difunctionalized thieno[3,4-b]pyrazines (where R=H, CH3, C6H13, C8H17, C10H21, C12H25, and Ph) have been studied. Characterization of the room temperature UV--vis and fluorescence spectra, including solvent and pH dependence, are presented and compared to the related species isothianaphthene and quinoxaline. }, + Author = {Seth C Rasmussen and Daniel J Sattler and Kari A Mitchell and John Maxwell}, + Date-Added = {2013-07-02 09:18:35 +0000}, + Date-Modified = {2013-07-02 09:18:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Quantum efficiency}, + Number = {2}, + Pages = {111 - 119}, + Title = {Photophysical characterization of 2,3-difunctionalized thieno[3,4-b]pyrazines}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Volume = {109}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}} + +@article{Rui04, + Abstract = { In this paper we analyze, with the help of density-functional theory calculations, the relationship between the molecular structure and the optical and vibrational properties of two narrow band gap Ï€-conjugated co-oligomers containing an alternating sequence of aromatic donor and o-quinoid acceptor units. The optimized molecular geometries of these co-oligomers reveal that short inter-ring S···N contacts occur in their minimum-energy structure between the two types of constituiting units and that the resulting rigid coplanar arrangement of the rings enhances the degree of Ï€ conjugation and lowers the band gap. }, + Author = {Ruiz Delgado, Mari Carmen and Hern{\'a}ndez, V{\'\i}ctor and L{\'o}pez Navarrete, Juan T. and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:30:38 +0000}, + Date-Modified = {2013-07-02 07:30:50 +0000}, + Doi = {10.1021/jp0312262}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0312262}, + Journal = {J. Phys. Chem. B}, + Number = {8}, + Pages = {2516-2526}, + Title = {Combined Spectroscopic and Theoretical Study of Narrow Band Gap Heterocyclic Co-oligomers Containing Alternating Aromatic Donor and o-Quinoid Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0312262}} + +@article{Pet08, + Abstract = { Thermocleavable esters of low band gap monomers and polymers based on diphenyldithienylthienopyrazine were prepared by incorporating carboxylic acid functionalities into the system. A series of different ester groups were prepared and the temperature of elimination of the ester group was studied. The lowest temperatures of elimination obtained were in the range 220−240 $\,^{\circ}$C for tertiary esters giving the free acid. The highest temperatures of elimination were found for primary esters that also lead to decomposition of the molecule. Only the tertiary esters offer a good degree of control over the chemistry in the thermocleaved product. The photovoltaic performance of the polymers prepared was tested under simulated sunlight (1000 W m−2, AM1.5G, 72 $\,^{\circ}$C) and the best power conversion efficiency that could be reached for devices with an active area of 3 cm2 was up to 0.4% in an ITO/PEDOT/polymer−PCBM/aluminum device geometry. The best performing polymer material was subjected to lifetime studies in four different atmospheres (dry nitrogen, dry oxygen, humid nitrogen and the ambient atmosphere). The best stability was observed in nitrogen while the devices showed nearly the same degree of stability in dry oxygen. In both the ambient atmosphere and the humid nitrogen atmospheres the devices degraded quickly. Finally the stability was compared with two other polymer systems that are known to give stable devices, poly(3-hexylthiophene) (P3HT) and native polythiophene (PT) obtained from the thermocleavable poly(3-(2-methylhexyloxycarbonyl)dithiophene) (P3MHOCT). The performance of the materials reported here was inferior to the performance of P3HT and PT in terms of power conversion efficiency (PCE). The photovoltaic parameters as studied under continuous illumination were however much more stable than those of the reference compounds. }, + Author = {Petersen, Martin H. and Gevorgyan, Suren A. and Krebs, Frederik C.}, + Date-Added = {2013-07-02 07:30:22 +0000}, + Date-Modified = {2013-07-02 07:30:27 +0000}, + Doi = {10.1021/ma801932a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma801932a}, + Journal = {Macromolecules}, + Number = {23}, + Pages = {8986-8994}, + Title = {Thermocleavable Low Band Gap Polymers and Solar Cells Therefrom with Remarkable Stability toward Oxygen}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma801932a}} + +@article{Kit96, + Abstract = { A series of novel monomers and polymers containing aromatic-donor and o-quinoid-acceptor units was prepared, and the relationship between their spectral and electrochemical properties and their structures was investigated. X-ray structure analyses of the monomers possessing thiophene units revealed coplanar conformations, whereas calculations of the monomers containing N-methylpyrrole showed torsional conformations. Cyclic voltammetry showed amphoteric properties for all the monomers and p- and n-doping processes for most of the polymers. The reduction potentials were primarily dependent on the electron-accepting character of the o-quinoid-acceptor units. The electrochemical behavior of the polymers was characterized by cyclic voltammetry and suggested narrow-bandgap systems. The bandgaps determined from optical absorption spectra range from 0.5 to 1.4 eV. The polymer composed of thiophenes and benzo[1,2-c;3,4-c`]bis[1,2,5]thiadiazole exhibited the narrowest bandgap. }, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:25:59 +0000}, + Date-Modified = {2013-07-02 07:26:04 +0000}, + Doi = {10.1021/cm950467m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm950467m}, + Journal = {Chemistry of Materials}, + Number = {2}, + Pages = {570-578}, + Title = {Design of Narrow-Bandgap Polymers. Syntheses and Properties of Monomers and Polymers Containing Aromatic-Donor and o-Quinoid-Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Volume = {8}, + Year = {1996}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm950467m}} + +@article{Pet07b, + Abstract = {The chemistry of the thienopyrazines has been explored with the aim of producing new low band gap polymers. 5,7-Di-(thiophen-2-yl)-thieno[3,4-b]pyrazines substituted in the pyrazine ring with alkyl groups, aryl groups and fused aromatic rings have been prepared and characterized. The electronic spectra show a great variation in the longest wavelength absorption band as a consequence of this substitution. A special case is the 11-thia-9,13-diaza-cyclopenta[b]triphenylene prepared by condensation of 3′,4′-diamino-[2,2′,5′,2″]terthiophene with phenanthrene-9,10-quinone. Alkyl substitution of the most promising monomers were carried out using the Kumada coupling and these were copolymerized with either 2,5-bis(trimethylstannyl)thiophene or 3-(3,7,11-trimethyl-dodecyl)-2,5-bis-trimethylstannyl-thiophene to form six new low band gap polymers: RISO-GREEN 1--3 and RISO-BROWN 1--3. The band gaps of these polymers were estimated from the UV--visible absorption spectra and found to be ca. 1.3 eV. Preliminary results from photovoltaic device fabrication with mixtures of the six polymers with either [60]PCBM or [70]PCBM gave modest efficiencies of max 0.2% with open circuit voltages Voc of 0.3 V and short circuit currents Jsc (1000 Wm−2 AM1.5) in the range of 2 mA cm−2. }, + Author = {Martin H. Petersen and Ole Hagemann and Kim T. Nielsen and Mikkel J{\o}rgensen and Frederik C. Krebs}, + Date-Added = {2013-07-02 06:48:34 +0000}, + Date-Modified = {2013-07-02 06:49:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}, + Issn = {0927-0248}, + Journal = {Sol. Energy Mater. Sol. Cells}, + Keywords = {Organic photovoltaics}, + Note = {Low Band Gap Polymer Materials for Organic Solar Cells}, + Number = {11}, + Pages = {996 - 1009}, + Title = {Low band gap poly-thienopyrazines for solar cells---Introducing the 11-thia-9,13-diaza-cyclopenta[b]triphenylenes}, + Url = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Volume = {91}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}} + +@article{Cor12, + Abstract = {Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings. Calculations consider both the neutral and the oxidized states of each dendrimer. The results are used to examine the molecular geometry, the ionization potential, the lowest Ï€--Ï€* transition energy, and the shape of the frontier orbitals. The molecular and electronic properties of these systems depend not only on the number of thiophene rings, as typically occurs for linear oligothiophenes, but also on their symmetric/unsymmetric molecular architecture. Two mathematical models developed to predict the lowest Ï€--Ï€* transition energy of all-thiophene dendrimers that are inaccessible to quantum mechanical calculations are tested on a dendrimer with 90 thiophene rings.}, + Author = {C{\'o}rdova-Mateo , Esther and Rodr{\'\i}guez-Ropero, Francisco and Bertran, Oscar and Alem{\'a}n , Carlos}, + Date-Added = {2013-07-02 06:10:24 +0000}, + Date-Modified = {2013-07-02 06:10:30 +0000}, + Doi = {10.1002/cphc.201100780}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {dendrimers, density functional calculations, electronic structure, oxidation, sulfur heterocycles}, + Number = {5}, + Pages = {1354--1362}, + Publisher = {WILEY-VCH Verlag}, + Title = {Properties of Oligothiophene Dendrimers as a Function of Molecular Architecture and Generation Number}, + Url = {http://dx.doi.org/10.1002/cphc.201100780}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100780}} + +@article{Tor12, + Abstract = {The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing polarity. Furthermore{,} their aggregate formation was studied over a wide range of temperatures using a replica exchange molecular dynamics simulation providing simulation data representative of the equilibrium behaviour of their aggregates. Results show a clear tendency of PEOPT to keep a syn-gauche conformation between continuous backbone thiophene rings favouring a bent chain structure in solvent. After studying their aggregation behaviour in acetonitrile{,} a strong tendency to pack stabilizing structures that reinforce the chirality of the polymer{,} in concordance with experimental data{,} was found. Two different aggregated structures were observed depending on oligomer length{,} a self-assembled helical aggregate based on stacked octamers and a bent double helix aggregate in large oligomers.}, + Author = {Torras, Juan and Sanchez-Navas, Cristina and Bertran, Oscar and Aleman, Carlos}, + Date-Added = {2013-07-02 06:09:58 +0000}, + Date-Modified = {2013-07-02 06:10:04 +0000}, + Doi = {10.1039/C2CP23122K}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1881-1891}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the modeling of aggregates of an optically active regioregular polythiophene}, + Url = {http://dx.doi.org/10.1039/C2CP23122K}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23122K}} + +@article{Ken02, + Abstract = { A general synthetic route has been developed for the efficient preparation of 2,3-disubstituted thieno[3,4-b]pyrazines. These methods eliminate problems in the preparation of the precursor 3,4-diaminothiophene and utilize α-diones prepared through the reaction of the appropriate organocuprates with oxalyl chloride. This combination allows the convenient preparation of thieno[3,4-b]pyrazine and its 2,3-disubstituted analogues (where substituent = methyl, hexyl, octyl, decyl, dodecyl, and phenyl) in high yield. Characterization of the structure and reactivity of this class of compounds is also described, including the results of structural, electrochemical, and pKa studies. }, + Author = {Kenning, Don D. and Mitchell, Kari A. and Calhoun, Tessa R. and Funfar, Melanie R. and Sattler, Daniel J. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:05 +0000}, + Doi = {10.1021/jo0262255}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo0262255}, + Journal = {J. Org. Chem.}, + Note = {PMID: 12467431}, + Number = {25}, + Pages = {9073-9076}, + Title = {Thieno[3,4-b]pyrazines:  Synthesis, Structure, and Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Volume = {67}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo0262255}} + +@article{Wen08, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalothieno[3,4-b]pyrazines, from which a variety of new 2,3-difunctionalized thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of the thieno[3,4-b]pyrazine unit. }, + Author = {Wen, Li and Nietfeld, Jon P. and Amb, Chad M. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:30:44 +0000}, + Doi = {10.1021/jo801632z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo801632z}, + Journal = {J. Org. Chem.}, + Note = {PMID: 18839993}, + Number = {21}, + Pages = {8529-8536}, + Title = {Synthesis and Characterization of New 2,3-Disubstituted Thieno[3,4-b]pyrazines: Tunable Building Blocks for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo801632z}} + +@article{Nie11, + Abstract = { The synthesis and characterization of the extended thieno[3,4-b]pyrazine analogues acenaphtho[1,2-b]thieno[3,4-e]pyrazine (3a), 3,4-dibromoacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3b), 3-octylacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3c), dibenzo[f,h]thieno[3,4-b]quinoxaline (4), and thieno[3′,4′:5,6]pyrazino[2,3-f][1,10]phenanthroline (5) are reported. Comparison of structural, electrochemical, and photophysical properties to those of simple thieno[3,4-b]pyrazines are provided in order to provide structure--function relationships within this series of compounds. }, + Author = {Nietfeld, Jon P. and Schwiderski, Ryan L. and Gonnella, Thomas P. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:29:06 +0000}, + Doi = {10.1021/jo200850w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200850w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {6383-6388}, + Title = {Structural Effects on the Electronic Properties of Extended Fused-Ring Thieno[3,4-b]pyrazine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200850w}} + +@article{Sch13, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalo- and 2,3-ditriflato-5,7-bis(2-thienyl)thieno[3,4-b]pyrazines. From these reactive intermediates, a variety of new 2,3-difunctionalized 5,7-bis(2-thienyl)thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of these thieno[3,4-b]pyrazine-based terthienyl units. }, + Author = {Schwiderski, Ryan L. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:38 +0000}, + Doi = {10.1021/jo400577q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400577q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5453-5462}, + Title = {Synthesis and Characterization of Thieno[3,4-b]pyrazine-Based Terthienyls: Tunable Precursors for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400577q}} + +@article{Ler07, + Abstract = { Introduction of electroaccepting groups at the periphery of triphenylamine-based derivatives leads to an internal charge-transfer band. Syntheses and spectroscopic, electrochemical, and theoretical studies of various derivatives which differ by the strength and the number of electroacceptor groups are presented. These various results show that the ICT band and the acceptor/donor abilities of derivatives can be finely tuned. }, + Author = {Leriche, Philippe and Fr{\`e}re, Pierre and Cravino, Antonio and Al{\'e}v{\^e}que, Olivier and Roncali, Jean}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:16:58 +0000}, + Doi = {10.1021/jo701390y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo701390y}, + Journal = {J. Org. Chem.}, + Note = {PMID: 17914845}, + Number = {22}, + Pages = {8332-8336}, + Title = {Molecular Engineering of the Internal Charge Transfer in Thiophene−Triphenylamine Hybrid Ï€-Conjugated Systems}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo701390y}} + +@article{Bro11, + Abstract = { We report the synthesis and polymerization of a novel thieno[3,2-b]thiophene−diketopyrrolopyrrole-based monomer. Copolymerization with thiophene afforded a polymer with a maximum hole mobility of 1.95 cm2 V−1 s−1, which is the highest mobility from a polymer-based OFET reported to date. Bulk-heterojunction solar cells comprising this polymer and PC71BM gave a power conversion efficiency of 5.4%. }, + Author = {Bronstein, Hugo and Chen, Zhuoying and Ashraf, Raja Shahid and Zhang, Weimin and Du, Junping and Durrant, James R. and Shakya Tuladhar, Pabitra and Song, Kigook and Watkins, Scott E. and Geerts, Yves and Wienk, Martijn M. and Janssen, Rene A. J. and Anthopoulos, Thomas and Sirringhaus, Henning and Heeney, Martin and McCulloch, Iain}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:17:38 +0000}, + Doi = {10.1021/ja110619k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja110619k}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {3272-3275}, + Title = {Thieno[3,2-b]thiophene−Diketopyrrolopyrrole-Containing Polymers for High-Performance Organic Field-Effect Transistors and Organic Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja110619k}} + +@article{Bou11, + Abstract = { Over the last five years, organic photovoltaic devices have emerged as a new competitor to silicon-based solar cells. In particular, the bulk heterojunction architecture (BHJ), in which the photoactive layer consists of a bicontinuous blend of an electron donor and an electron acceptor, has allowed power conversion efficiencies around 8%. We will present in this review the latest conjugated polymers used in such BHJ solar cells. We will mainly focus on electron-donating (p-type) polymers based on thiophenes, 1,3,2-benzodiathiazoles, pyrrolo[3,4-c]pyrrole-1,4-diones, benzo[1,2-b;3,4-b]dithiophenes, and few other materials with more exotic structures. This review should be helpful to evaluate which are the most promising materials and where this research field is going in the years to come. }, + Author = {Boudreault, Pierre-Luc T. and Najari, Ahmed and Leclerc, Mario}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:18:39 +0000}, + Doi = {10.1021/cm1021855}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm1021855}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {456-469}, + Title = {Processable Low-Bandgap Polymers for Photovoltaic Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm1021855}} + +@article{Hou08, + Abstract = { Bandgap and molecular energy level control are of great importance in improving photovoltaic properties of conjugated polymers. A common approach to tuning these parameters is to modify the structure of conjugated polymers by copolymerizing with different units. In this paper, research work focuses on the synthesis of benzo[1,2-b:4,5-b′]dithiophene (BDT) with different conjugated units and their photovoltaic performance. Eight new BDT-based polymers with commonly used conjugated units, including thiophene, benzo[c][1,2,5]thiadiazole (BT), thieno[3,4-b]pyrazine (TPZ), etc., were synthesized. The bandgaps of the polymers were tuned in the range of 1.0−2.0 eV, and their HOMO and LUMO energy levels could also be tuned effectively. The absorption spectra as well as electrochemical and photovoltaic properties of these polymers were investigated systematically. Some units exhibiting the same effect of bandgap lowering exhibited different effects on molecular energy levels of the polymers. For example, the TPZ unit can reduce the bandgap by lowering the LUMO energy level and elevating the HOMO level of the polymer, but the BT unit can lower the bandgap only by depressing the LUMO level. Since open-circuit voltage (Voc) of the heterojunction polymer solar cell is believed to be inversely proportional to the HOMO level of electron donor material, Voc of the devices based on H9, the copolymer of BDT and TPZ, was ca. 0.5 V lower than that of the device based on H7, the copolymer of BDT and BT. The effects of seven commonly used units on bandgap, molecular energy level, and photovoltaic properties of the BDT based polymers are studied and discussed in this paper, which can provide a guideline not only for design of photovoltaic materials but also for materials of various other electronic devices. In addition, the PCE of the device based on PCBM and H6, one of the BDT-based polymers, reached 1.6%, and Voc, Isc, and FF of the device were 0.75 V, 3.8 mA/cm2, and 56%, respectively, which indicates that BDT is a promising common unit for photovoltaic conjugated polymers. Since we have developed the synthetic method of the 4,8-bisalkoxy-BDT monomer, the BDT unit will play an important role in future research on conjugated polymer design. }, + Author = {Hou, Jianhui and Park, Mi-Hyae and Zhang, Shaoqing and Yao, Yan and Chen, Li-Min and Li, Juo-Hao and Yang, Yang}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:30 +0000}, + Doi = {10.1021/ma800820r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma800820r}, + Journal = {Macromolecules}, + Number = {16}, + Pages = {6012-6018}, + Title = {Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma800820r}} + +@article{Bar05d, + Abstract = {In the last few years, thiophene-based materials, which are semiconductor and fluorescent compounds, have become a highly interdisciplinary field of research, with diverse studies ranging from the fabrication of electronic and optoelectronic devices to the selective detection of biopolymers. This article presents a survey of the papers published in the last two years and concludes with the authors' views on future developments.}, + Author = {Barbarella, G. and Melucci, M. and Sotgiu, G.}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:15:39 +0000}, + Doi = {10.1002/adma.200402020}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Biosensors, Electro-optical materials, Fluorescence, Semiconductors, organic, Thiophenes}, + Number = {13}, + Pages = {1581--1593}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Versatile Thiophene: An Overview of Recent Research on Thiophene-Based Materials}, + Url = {http://dx.doi.org/10.1002/adma.200402020}, + Volume = {17}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200402020}} + +@article{Che09c, + Abstract = { Solar cells are one attractive method for harnessing inexhaustible clean energy from the sun. Organic photovoltaic technology is emerging as a potential competitor to silicon-based photovoltaic cells (PVCs), and their power conversion efficiencies (PCE) can now exceed 6%. Polymeric bulk-heterojunction (BHJ) PVCs, whose photoactive layer is composed of a blend of bicontinuous and interpenetrating donors and acceptors, can maximize interfacial area between the donor and the acceptor. Classic polymer donors, such as dialkoxy-substituted poly(para-phenylene vinylene)s (PPVs) and poly(3-hexylthiophene) (P3HT), have been widely investigated. However, advances in synthetic methodology provide new avenues for the development of novel conjugated polymer donors with improved power conversion efficiencies. Recently, researchers have achieved great advances in this area. This Account primarily focuses on novel donor polymers that have shown power conversion efficiencies greater than 1%. 2,1,3-Benzothiadiazole, thiophene, thieno[3,4-b]pyrazine, quinoxaline, and silole have emerged as useful heterocycles for constructing a variety of conjugated polymers for photovoltaic applications. We summarize useful information, such as molecular weights, absorption, bandgap, energy levels, and their photovoltaic performances with detailed device parameters (see comparison tables), about these novel donor polymers. We use statistical summaries to evaluate several important parameter relationships among these polymer donors including open-circuit voltage versus HOMO, power conversion efficiency versus bandgap, and power conversion efficiency versus hole mobility. Further statistical analysis of the data listed in these tables may guide further structural design and evaluation of polymer donor materials. }, + Author = {Chen, Junwu and Cao, Yong}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:18:14 +0000}, + Doi = {10.1021/ar900061z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900061z}, + Journal = {Acc. Chem. Res.}, + Note = {PMID: 19572607}, + Number = {11}, + Pages = {1709-1718}, + Title = {Development of Novel Conjugated Donor Polymers for High-Efficiency Bulk-Heterojunction Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900061z}} + +@article{Lia09, + Abstract = { This paper describes synthesis and photovoltaic studies of a series of new semiconducting polymers with alternating thieno[3,4-b]thiophene and benzodithiophene units. The physical properties of these polymers were finely tuned to optimize their photovoltaic effect. The substitution of alkoxy side chains to the less electron-donating alkyl chains or introduction of electron-withdrawing fluorine into the polymer backbone reduced the HOMO energy levels of polymers. The structural modifications optimized polymers' spectral coverage of absorption and their hole mobility, as well as miscibility with fulleride, and enhanced polymer solar cell performances. The open circuit voltage, Voc, for polymer solar cells was increased by adjusting polymer energy levels. It was found that films with finely distributed polymer/fulleride interpenetrating network exhibited improved solar cell conversion efficiency. Efficiency over 6% has been achieved in simple solar cells based on fluorinated PTB4/PC61BM films prepared from mixed solvents. The results proved that polymer solar cells have a bright future. }, + Author = {Liang, Yongye and Feng, Danqin and Wu, Yue and Tsai, Szu-Ting and Li, Gang and Ray, Claire and Yu, Luping}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:06 +0000}, + Doi = {10.1021/ja901545q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja901545q}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7792-7799}, + Title = {Highly Efficient Solar Cell Polymers Developed via Fine-Tuning of Structural and Electronic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja901545q}} + +@article{Lau13, + Author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:40:33 +0000}, + Date-Modified = {2016-01-06 13:07:57 +0000}, + Journal = {Int. J. Quantum Chem.}, + Owner = {chibani-s}, + Pages = {2019--2039}, + Timestamp = {2013.04.29}, + Title = {TD-DFT Benchmarks: A Review}, + Volume = {113}, + Year = {2013}} + +@misc{zzz-orgelec-2, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2014-02-26 16:09:56 +0000}, + Note = {Calculation at the LR-PCM(neq)-TD-M06/6-311+G(2df,2p)//PCM-M06/6-31+G(d) level.}, + Read = {1}} + +@misc{zzz-NBO-3, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2013-05-05 10:10:05 +0000}, + Note = {Using the geometry optimized with the 6-31G(d) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.03.19}} + +@misc{zzz-NBO-1, + Date-Added = {2013-05-05 09:36:03 +0000}, + Date-Modified = {2013-05-05 09:42:14 +0000}, + Note = {More precisely, they have used the PBE0 hybrid functional and the 6-311+G(2d,p) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.02.13}} + +@article{LeG12, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Maury, Olivier and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:27:04 +0000}, + Date-Modified = {2014-11-06 14:14:18 +0000}, + Doi = {10.1039/C1CP22396H}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {157-164}, + Publisher = {The Royal Society of Chemistry}, + Title = {Aza-Boron-Dipyrromethene Dyes: TD-DFT Benchmarks, Spectral Analysis and Design of Original Near-IR Structures}, + Url = {http://dx.doi.org/10.1039/C1CP22396H}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Mas13b, + Author = {J. Massue and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2013-05-05 09:25:50 +0000}, + Date-Modified = {2013-05-05 09:25:57 +0000}, + Journal = {New J. Chem.}, + Owner = {chibani-s}, + Pages = {1224--1230}, + Timestamp = {2013.03.21}, + Volume = {37}, + Year = {2013}} + +@article{Er13, + Author = {J. Er and M. Tang and C. Chia and H. Liew , M. Vendrell and Y. Chang}, + Date-Added = {2013-05-05 09:05:34 +0000}, + Date-Modified = {2013-05-05 09:05:48 +0000}, + Journal = {Chem. Sci.}, + Owner = {chibani-s}, + Pages = {2168--2176}, + Timestamp = {2013.03.14}, + Title = {MegaStokes BODIPY-triazoles as environmentally sensitive turn-on fluorescent dyes}, + Volume = {4}, + Year = {2013}} + +@article{Dut12, + Abstract = { Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV--visible absorbance spectrum of μ-[Fe(III)PPIX]2O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV--visible absorbance spectra of H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX]2O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV--visible and MCD spectra. Computed UV--visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H2O--Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX]2O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV--visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves a mixture of π→π* and π→dÏ€ charge transfer transitions. The Q-band and charge transfer bands appear to amalgamate into a mixed low energy envelope consisting of excitations with heavily admixed π→π* and charge transfer transitions. }, + Author = {Kuter, David and Venter, Gerhard A. and Naidoo, Kevin J. and Egan, Timothy J.}, + Date-Added = {2013-04-17 08:32:14 +0000}, + Date-Modified = {2013-04-17 08:32:25 +0000}, + Doi = {10.1021/ic301154e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301154e}, + Journal = {Inorg. Chem.}, + Number = {19}, + Pages = {10233-10250}, + Title = {Experimental and Time-Dependent Density Functional Theory Characterization of the UV--Visible Spectra of Monomeric and μ-Oxo Dimeric Ferriprotoporphyrin IX}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301154e}} + +@article{War12, + Author = {Warnan, J. and Favereau, L. and Meslin, F. and Severac, M. and Blart, E. and Pellegrin, Y. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2013-04-17 08:21:57 +0000}, + Date-Modified = {2013-04-17 08:22:47 +0000}, + Journal = {ChemSusChem}, + Pages = {1568--1577}, + Title = {Diketopyrrolopyrrole--Porphyrin Conjugates as Broadly Absorbing Sensitizers for Dye-Sensitized Solar Cells}, + Volume = {5}, + Year = {2012}} + +@article{Bar09b, + Author = {Barone, V. and Bloino, J. and Biczysko, M. and Santoro, F.}, + Date-Added = {2013-04-05 09:48:51 +0000}, + Date-Modified = {2013-04-05 09:49:36 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {540--545}, + Title = {Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems}, + Volume = {5}, + Year = {2009}} + +@article{Blo08, + Author = {Bloino, J. and Biczysko, M. and Crescenzi, O. and Barone, V.}, + Date-Added = {2013-04-05 09:48:04 +0000}, + Date-Modified = {2013-04-05 09:48:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case}, + Volume = {128}, + Year = {2008}} + +@article{Xu13, + Author = {Xu, S. and Evans, R. E. and Liu, T. and Zhang, G. and Demas, J. N. and Trindle, C. O. and Fraser, C. L.}, + Date-Added = {2013-04-04 06:52:27 +0000}, + Date-Modified = {2013-04-04 06:53:49 +0000}, + Journal = {Inorg. Chem.}, + Pages = {3597--3610}, + Title = {Aromatic Difluoroboron $\beta$-Diketonate Complexes: Effects of $\pi$-Conjugation and Media on Optical Properties}, + Volume = {52}, + Year = {2013}} + +@article{Tan02, + Author = {Nobuyuki Tanaka and Chie Okabe and Kenji Sakota and Tuyoshi Fukaminato and Tsuyoshi Kawai and Masahiro Irie and Alexander Goldberg and Shinichirou Nakamura and Hiroshi Sekiya}, + Date-Added = {2013-03-22 10:21:05 +0000}, + Date-Modified = {2013-03-22 10:21:05 +0000}, + Doi = {10.1016/S0022-2860(02)00316-2}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Fluorescence}, + Number = {1--3}, + Pages = {113 - 118}, + Title = {Electronic Spectrum of a Photochromic Diarylethene Derivative in a Supersonic Free Jet. Internal Conversion from S$_2$(1B) to S$_1$(2A)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Volume = {616}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0022-2860(02)00316-2}} + +@article{Alo13, + Abstract = {We investigate an inverse (I) dithienylethene{,} the bis(3{,}5dimethyl-2-thienyl) perfluorocyclopentene using absorption{,} emission and NMR spectroscopies as well as state-of-art first-principle (TDDFT) calculations. First{,} we find in addition to the expected antiparallel AP1 and parallel P2 conformers{,} a new stable antiparallel conformer AP3{,} but its energy too high to be significantly populated at working temperature. More importantly{,} we demonstrate that{,} instead of an equal proportion of AP and P conformer as in normal (N) diarylethenes{,} the AP conformer is present in large excess. This result is confirmed by both a DFT thermodynamical analysis and temperature-dependent NMR experiments modelized with a AP1[leftrightarrow]P2 fast interconversion model. With the latter{,} the relative populations are estimated to be ca. 3/1 for AP1/P2. Furthermore{,} the 0-0 energies simulated with a model that accounts for both vibrational and state-specific media effects of the ground and the excited states{,} indicate that AP1 and P2 have very similar absorption signatures while only the P2 conformer should give rise to emission. Eventually{,} within excited state manifold{,} important topological points along the ring-closure reaction coordinate{,} and more specifically the unprecedented S1(opt) of the closed isomer{,} have been identified.}, + Author = {Aloise, Stephane and Sliwa, Michel and Buntinx, Guy and Delbaere, Stephanie and Perrier, Aurelie and Maurel, Francois and Jacquemin, Denis and Takeshita, Michinori}, + Date-Added = {2013-03-22 10:20:51 +0000}, + Date-Modified = {2013-09-06 10:33:31 +0000}, + Doi = {10.1039/C3CP43806F}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {17}, + Pages = {6226--6234}, + Publisher = {The Royal Society of Chemistry}, + Title = {Do Inverse Dithienylethene Behave as Normal One ? A Joint Spectroscopic and Theoretical Investigation}, + Url = {http://dx.doi.org/10.1039/C3CP43806F}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43806F}} + +@article{Chi12a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Maury, O. and Andraud, C. and Jacquemin , D.}, + Date-Added = {2013-03-22 07:27:40 +0000}, + Date-Modified = {2014-05-05 16:14:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3303--3313}, + Title = {On the Computation of Adaiabtic Energies in Aza-Boron-Dipyrromethene Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Avi13, + Author = {Avila Ferrer, F. J. and Cerezo, J. and Stendardo, E. and Improta, R. and Santoro, F.}, + Date-Added = {2013-03-08 14:24:30 +0000}, + Date-Modified = {2013-10-31 15:17:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2072--2082}, + Title = {Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation}, + Volume = {9}, + Year = {2013}} + +@article{Gis95, + Author = {van Gisbergen, S. J. A. and Snijders, J. G.}, + Date-Added = {2013-03-07 15:58:13 +0000}, + Date-Modified = {2013-03-07 15:59:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9347--9354}, + Volume = {103}, + Year = {1995}} + +@article{Per12, + Author = {Perrier, A. and Maurel, F. and Jacquemin, D.}, + Date-Added = {2013-02-25 10:17:49 +0000}, + Date-Modified = {2013-02-25 10:19:06 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1173--1182}, + Title = {Single Molecule Multiphotochromism with Diarylethenes}, + Volume = {45}, + Year = {2012}} + +@manual{Cas06, + Address = {San Francisco}, + Author = {Case, D. A. and Darden, T. A. and Cheatham III, T. E. and Simmerling, C. L. and Wang, J. and Duke, R. E. and Luo, R. and Merz, K. M. and Pearlman, D. A. and Crowley, M. and Walker, R. C. and Zhang, W. and Wang, B. and Jayik, S. and Rotberg, A. and Seabra, G. and Wong, K. F. and Paesani, F. and Wu, X. and Brozell, S. and Tsui, V. and Gohlke, H. and Yang, L. and Tan, C. and Mongan, J. and Hornak, V. and Cui, G. and Beroza, P. and Mathews, D. H. and Schafmesiter, C. and Roos, W. S. and Kollman, P. A.}, + Date-Added = {2013-02-25 09:10:28 +0000}, + Date-Modified = {2013-02-25 09:16:04 +0000}, + Organization = {University of California}, + Title = {AMBER 9}, + Year = {2006}} + +@article{Wan04b, + Author = {Wang, J. and Wolf, R. M. and Caldwell, J. W. and Kollman, P. A. and Case, D. A.}, + Date-Added = {2013-02-25 09:08:07 +0000}, + Date-Modified = {2013-02-25 09:09:03 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1157-1174}, + Title = {Development and testing of a general amber force field}, + Volume = {25}, + Year = {1994}} + +@book{Ulr12b, + Address = {New York}, + Author = {Ullrich, C.}, + Date-Added = {2013-02-12 08:15:33 +0000}, + Date-Modified = {2014-01-27 19:47:07 +0000}, + Publisher = {Oxford University Press}, + Series = {Oxford Graduate Texts}, + Title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, + Year = {2012}} + +@article{Cha12, + Abstract = { The UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are computed at the density functional theory level and the time dependent density functional level of theory. The effects of the solvent, here water, have been taken into account, by polarizable continuum methods and by a hybrid quantum-mechanics/molecular-mechanics approach combined with molecular dynamics. The effects of the solvent have been decomposed in geometric, electrostatic, and polarization of the environment. The principal transitions have been analyzed by means of natural transition orbitals. }, + Author = {Chantzis, Agisilaos and Very, Thibaut and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-02-08 07:47:31 +0000}, + Date-Modified = {2013-02-08 07:47:41 +0000}, + Doi = {10.1021/ct300129c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300129c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {1536-1541}, + Title = {Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300129c}} + +@article{Fra11, + Author = {D. Frath and S. Azizi and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:38:12 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {3414--3417}, + Timestamp = {2013.01.16}, + Title = {Facile Synthesis of Highly Fluorescent Boranil Complexes}, + Volume = {13}, + Year = {2011}} + +@article{Fra12, + Author = {D. Frath and S. Azizi and G. Ulrich and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:42:47 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4774-4777}, + Timestamp = {2013.01.16}, + Title = {Chemistry on Boranils: An Entry to Functionalized Fluorescent Dyes}, + Volume = {14}, + Year = {2012}} + +@article{Mas12, + Author = {J. Massue and D. Frath and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:18 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {230-233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Luminescent 2-(20-Hydroxyphenyl)benzoxazole (HBO) Borate Complexes}, + Volume = {14}, + Year = {2012}} + +@article{Zho08c, + Author = {Y. Zhou and Y. Xiao and S. Chi and X. Qian}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:40 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {633-636}, + Timestamp = {2013.01.16}, + Title = {Isomeric Boron-Fluorine Complexes with Donor-Acceptor Architecture: Strong Solid/Liquid Fluorescence and Large Stokes Shift}, + Volume = {10}, + Year = {2008}} + +@article{Sin13, + Author = {R. S. Singh and M. Yadav and R. K. Gupta and R. Pandey and D. S. Pandey}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:45:57 +0000}, + Journal = {Dalton Trans.}, + Owner = {chibani-s}, + Pages = {1696-1707}, + Timestamp = {2013.01.16}, + Title = {Luminescent N,O-chelated chroman-BF2 complexes: structural variants of BODIPY}, + Volume = {42}, + Year = {2013}} + +@article{San12b, + Author = {M. Santra and H. Moon and M. Park and T. lee and Y. K. Kim and K. H. Ahn}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:57:22 +0000}, + Journal = {Chem. Eur. J.}, + Owner = {chibani-s}, + Pages = {9886-9893}, + Timestamp = {2013.01.16}, + Title = {Dramatic Substituent Effects on the Photoluminescence of Boron Complexes of 2-(Benzothiazol-2-yl)phenols}, + Volume = {18}, + Year = {2012}} + +@article{Yan11b, + Author = {X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:47:22 +0000}, + Journal = {Acta Cryst. E}, + Owner = {chibani-s}, + Pages = {o1049-}, + Timestamp = {2013.01.16}, + Title = {Difluoro[2-(quinolin-2-yl)phenolato]- borane}, + Volume = {67}, + Year = {2011}} + +@article{Ma12, + Author = {R. Ma and Q. Yao and X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:48:26 +0000}, + Journal = {J. Fluor. Chem.}, + Owner = {chibani-s}, + Pages = {93-98}, + Timestamp = {2013.01.16}, + Title = {Synthesis, characterization and photoluminescence properties of strong fluorescent BF2 complexes bearing (2-quinolin-2-yl)phenol ligands}, + Volume = {137}, + Year = {2012}} + +@article{Cui06, + Author = {Y. Cui and S. Wang}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:09 +0000}, + Journal = {J. Org. Chem.}, + Owner = {chibani-s}, + Pages = {6485-6496}, + Timestamp = {2013.01.16}, + Title = {Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence}, + Volume = {71}, + Year = {2006}} + +@article{Zho10b, + Author = {Y. Zhou and J. Kim and M. Kim and W. Son and S.Han and H. Kim and S. Han and Y. Kim and C. Lee and S. Kim and D. Kim and J. Kim and J. Yoon}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:51 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {1272-1275}, + Timestamp = {2013.01.16}, + Title = {Novel Bi-Nuclear Boron Complex with Pyrene Ligand: Red-Light Emitting as well as Electron Transporting Material in Organic Light-Emitting Diodes}, + Volume = {12}, + Year = {2010}} + +@article{Fen08, + Author = {J. Feng and B. Liang and D. Wang and L. Xue and X. Li}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:50:49 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4437-4440}, + Timestamp = {2013.01.16}, + Title = {Novel Fluorescent Dyes with Fused Perylene Tetracarboxlic Diimide and BODIPY Analogue Structures}, + Volume = {10}, + Year = {2008}} + +@article{Tok10, + Author = {Y. Tokoro and A. Nagai and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:53:37 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6229-6233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of ?-Conjugated Polymers Containing Organoboron Benzo[h]quinolate in the Main Chain}, + Volume = {43}, + Year = {2010}} + +@article{Nag08, + Author = {Y. Nagata and H. Otaka and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:03 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {737-740}, + Timestamp = {2013.01.16}, + Title = {Synthesis of New Main-Chain-Type Organoboron Quinolate Polymer Linked on Quinolate Ligand}, + Volume = {41}, + Year = {2008}} + +@article{Nag07, + Author = {Y. Nagata and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:25 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6-8}, + Timestamp = {2013.01.16}, + Title = {Main-Chain-Type Organoboron Quinolate Polymers: Synthesis and Photoluminescence Properties}, + Volume = {40}, + Year = {2007}} + +@article{Tok09, + Author = {Y. Tokoro and A. Nagai and K. Kokado and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:55 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {2988-2993}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the ?-Conjugated Polymer Main-Chain}, + Volume = {42}, + Year = {2009}} + +@article{Wan05b, + Author = {X. Wang and M. Weck}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:55:20 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {7219-7224}, + Timestamp = {2013.01.16}, + Title = {Poly(styrene)-Supported Alq3 and BPh2q}, + Volume = {38}, + Year = {2005}} + +@article{Qin06, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:01:45 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {9041-9048}, + Timestamp = {2013.01.16}, + Title = {Synthesis and Characterization of Organoboron Quinolate Polymers with Tunable Luminescence Properties}, + Volume = {39}, + Year = {2006}} + +@article{Kai08, + Author = {P. F. Kaiser and J. M. White and C. A. Hutton}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:08 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {chibani-s}, + Pages = {16450-16451}, + Timestamp = {2013.01.16}, + Title = {Enantioselective Preparation of a Stable Boronate Complex Stereogenic Only at Boron}, + Volume = {130}, + Year = {2008}} + +@article{Kap06, + Author = {S. Kappaun and S. Rentenberger and A. Pogantsch and E. Zojer and K. Mereiter and G. Trimmel and R. Saf and K. C. Moller and F. Stelzer and C. Slugovc}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:29 +0000}, + Journal = {Chem. Mater}, + Owner = {chibani-s}, + Pages = {3539-3547}, + Timestamp = {2013.01.16}, + Title = {Organoboron Quinolinolates with Extended Conjugated Chromophores: Synthesis, Structure, and Electronic and Electroluminescent Properties}, + Volume = {18}, + Year = {2006}} + +@article{Hew12, + Author = {P. Hewavitharanage and P. Nzeata and J. Wiggins}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:13 +0000}, + Journal = {Eur. J. Chem.}, + Owner = {chibani-s}, + Pages = {13-16}, + Timestamp = {2013.01.16}, + Title = {Synthesis of an EBODIPY based fluorescent Copolymer containing organoboron quinolate units}, + Volume = {3}, + Year = {2012}} + +@article{Qin06b, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:41 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {5227-5230}, + Timestamp = {2013.01.16}, + Title = {Luminescence Tuning of Organoboron Quinolates through Substituent Variation at the 5-Position of the Quinolato Moiety}, + Volume = {8}, + Year = {2006}} + +@article{Dal12, + Abstract = {This article describes a series of nine complexes of boron difluoride with 2′-hydroxychacone derivatives. These dyes were synthesized very simply and exhibited intense NIR emission in the solid state. Complexation with boron was shown to impart very strong donor--acceptor character into the excited state of these dyes, which further shifted their emission towards the NIR region (up to 855 nm for dye 5 b, which contained the strongly donating triphenylamine group). Strikingly, these optical features were obtained for crystalline solids, which are characterized by high molecular order and tight packing, two features that are conventionally believed to be detrimental to luminescence in organic crystals. Remarkably, the emission of light from the Ï€-stacked molecules did not occur at the expense of the emission quantum yield. Indeed, in the case of pyrene-containing dye 4, for example, a fluorescence quantum yield of about 15 % with a fluorescence emission maximum at 755 nm were obtained in the solid state. Moreover, dye 3 a and acetonaphthone-based compounds 1 b, 2 b, and 3 b showed no evidence of degradation as solutions in CH2Cl2 that contained EtOH. In particular, solutions of brightly fluorescent compound 3 a (brightness: ε×Φf=45 000 M−1 cm−1) could be stored for long periods without any detectable changes in its optical properties. All together, these new dyes possess a set of very interesting properties that make them promising solid-state NIR fluorophores for applications in materials science.}, + Author = {D'Al{\'e}o, Anthony and Gachet, David and Heresanu, Vasile and Giorgi, Michel and Fages, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-02-07 08:20:13 +0000}, + Date-Modified = {2016-05-27 09:34:46 +0000}, + Doi = {10.1002/chem.201201812}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chalcones, chromophores, dyes/pigments, near-infrared emission}, + Pages = {12764--12772}, + Publisher = {WILEY-VCH Verlag}, + Title = {Efficient NIR-Light Emission from Solid-State Complexes of Boron Difluoride with 2′-Hydroxychalcone Derivatives}, + Url = {http://dx.doi.org/10.1002/chem.201201812}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201201812}} + +@article{Mas13, + Author = {Massue, J. and Frath, D. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2013-01-29 14:02:49 +0000}, + Date-Modified = {2013-07-07 19:07:35 +0000}, + Journal = {Chem. Eur. J.}, + Number = {17}, + Pages = {5375--5386}, + Title = {Synthesis of Luminescent Ethynyl-Extended Regioisomers of Borate Complexes Based on 2-(2'-Hydroxyphenyl)Benzoxazole (HBO)}, + Volume = {19}, + Year = {2013}} + +@article{Con28, + Author = {Condon, E.}, + Date-Added = {2013-01-23 19:42:15 +0000}, + Date-Modified = {2013-01-23 19:42:23 +0000}, + Journal = {Phys. Rev.}, + Owner = {charaf-eddin-a}, + Pages = {858-872}, + Timestamp = {2013.01.23}, + Title = {Nuclear motions associated with electron transitions in diatomic molecules}, + Volume = {32}, + Year = {1928}} + +@article{Lou02, + Author = {Lou, Y. and Chang, J. and Jorgensen, J. and Lemal, D. M.}, + Date-Added = {2013-01-23 19:26:33 +0000}, + Date-Modified = {2013-01-23 19:27:13 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {charaf-eddin-a}, + Pages = {15302--15307}, + Timestamp = {2012.10.31}, + Volume = {124}, + Year = {2002}} + +@article{Avi12, + Author = {Avila Ferrer, F. J. and Santoro, F.}, + Date-Added = {2013-01-23 19:08:25 +0000}, + Date-Modified = {2013-01-23 19:09:02 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {39}, + Pages = {13549--13563}, + Title = {Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra}, + Volume = {14}, + Year = {2012}} + +@article{Spe, + Date-Added = {2013-01-23 09:38:08 +0000}, + Date-Modified = {2013-01-23 09:38:08 +0000}, + Owner = {charaf-eddin-a}, + Timestamp = {2012.10.31}, + Title = {Spectra available at http://omlc.ogi.edu/spectra/PhotochemCAD/ and at http://www.fluorophores.tugraz.at/}} + +@article{Neb12, + Author = {Ben Nebgen and Frank Lee Emmert and III and Lyudmila V. Slipchenko}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:41:08 +0000}, + Doi = {10.1063/1.4747336}, + Eid = {084112}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; sparse matrices; vibrational states; vibronic states}, + Number = {8}, + Numpages = {12}, + Pages = {084112}, + Publisher = {AIP}, + Title = {Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane}, + Url = {http://link.aip.org/link/?JCP/137/084112/1}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/137/084112/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747336}} + +@article{Rod11, + Author = {Jan Roden and Alexander Eisfeld and Matthieu Dvorak and Oliver Bunermann and Frank Stienkemeier}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:40:57 +0000}, + Doi = {10.1063/1.3526749}, + Eid = {054907}, + Journal = {J. Chem. Phys.}, + Keywords = {drops; excitons; helium; organic semiconductors; spectral line breadth; vibrational modes; vibrational states; vibronic states}, + Number = {5}, + Numpages = {12}, + Pages = {054907}, + Publisher = {AIP}, + Title = {Vibronic line shapes of PTCDA oligomers in helium nanodroplets}, + Url = {http://link.aip.org/link/?JCP/134/054907/1}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/134/054907/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3526749}} + +@article{Gut09, + Author = {Guthmuller, J and Zutterman, F. and Champagne, B.}, + Date-Added = {2013-01-22 15:38:30 +0000}, + Date-Modified = {2013-01-22 15:42:35 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154302}, + Title = {Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer}, + Volume = {131}, + Year = {2009}} + +@article{Pol08b, + Author = {Pollet, R. and Brenner, V.}, + Date-Added = {2013-01-19 05:51:18 +0000}, + Date-Modified = {2013-01-19 05:51:54 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {307--312}, + Title = {Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine}, + Volume = {121}, + Year = {2008}} + +@article{Zwi08, + Author = {Zwijnenburg, M. A. and Sousa, C. and Sokol, A. A. and Bromley, S. T.}, + Date-Added = {2013-01-19 05:44:16 +0000}, + Date-Modified = {2013-01-19 05:45:12 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {014706}, + Title = {Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods}, + Volume = {129}, + Year = {2008}} + +@article{Mac12, + Author = {Mach, P. and Budzak, S. and Medved', M. and Kysel, O.}, + Date-Added = {2013-01-19 05:10:55 +0000}, + Date-Modified = {2013-01-19 05:11:39 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1268--1271}, + Title = {Theoretical analysis of charge-transfer electronic spectra of methylated benzenes---TCNE complexes including solvent effects: approaching experiment}, + Volume = {131}, + Year = {2010}} + +@article{Kro12, + Author = {Kronik, L. and Stein, T. and Refaely-Ambrason, S. and Baer, R.}, + Date-Added = {2013-01-19 04:35:30 +0000}, + Date-Modified = {2013-01-19 04:36:24 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1515--1531}, + Title = {Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals}, + Volume = {8}, + Year = {2012}} + +@article{Ter08, + Author = {Terenziani, F. and Katan, Claudine and Badaeva, E. A. and Tretiak, S. and Blanchard-Desce, M.}, + Date-Added = {2013-01-19 04:32:12 +0000}, + Date-Modified = {2013-01-19 04:33:14 +0000}, + Journal = {Adv. Mater.}, + Pages = {4641--4678}, + Title = {Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments}, + Volume = {20}, + Year = {2008}} + +@article{Man12b, + Author = {Manzhos, S. and Segawa, H. and Yamashita, K.}, + Date-Added = {2013-01-19 04:26:17 +0000}, + Date-Modified = {2013-01-19 04:27:05 +0000}, + Journal = {Chem. Phys. 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E. and Jamorski, C. and Casida, K. C. and Salahub, D. R.}, + Date-Added = {2013-01-16 18:58:57 +0000}, + Date-Modified = {2013-01-16 19:02:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4439--4449}, + Title = {Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold}, + Volume = {108}, + Year = {1998}} + +@article{Guo12, + Author = {Guo, H. B. and He, F. and Gu, B. and Liang, L. and Smith, J.C.}, + Date-Added = {2013-01-16 18:29:54 +0000}, + Date-Modified = {2013-01-16 18:30:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {11870--11879}, + Title = {Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives}, + Volume = {116}, + Year = {2012}} + +@article{Dev12, + Author = {Dev, P. and Agrawal, S. and English, N. J.}, + Date-Added = {2013-01-16 16:40:41 +0000}, + Date-Modified = {2013-01-16 16:41:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224301}, + Title = {Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes}, + Volume = {136}, + Year = {2012}} + +@article{Pea12, + Author = {Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2013-01-16 15:54:08 +0000}, + Date-Modified = {2013-01-16 15:54:41 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {9783---9789}, + Title = {Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT}, + Volume = {116}, + Year = {2012}} + +@article{Sau11, + Author = {Sauri, V. and Serrano-Andr\`es, L. and Moughal Shahi, A. R. and Gagliardi, L. and Vancoillie, S. and Pierloot, K.}, + Date-Added = {2013-01-16 12:31:29 +0000}, + Date-Modified = {2013-01-16 12:32:43 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {153--168}, + Title = {Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study}, + Volume = {7}, + Year = {2011}} + +@article{Ngu11, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-16 12:06:55 +0000}, + Date-Modified = {2013-01-16 12:07:36 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {074109}, + Title = {The performance and relationship among range-separated schemes for density functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Gon12, + Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.}, + Date-Added = {2013-01-16 10:10:59 +0000}, + Date-Modified = {2013-01-16 10:11:32 +0000}, + Journal = {ChemPhysChem}, + Pages = {28--51}, + Title = {Progress and Challenges in the Calculation of Electronic Excited States}, + Volume = {13}, + Year = {2012}} + +@article{Kup13, + Abstract = { The excitation energies and gradients in the ground and the first excited state of a novel donor--(Ï€-bridge)--acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with an increased amount of exact exchange provide the best estimation of the ground and excited state properties. While B3LYP fails to predict the excitation energies due to its intrinsic problems in describing charge transfer (CT) states, the long-range corrected CAM-B3LYP and M06-2X functionals deliver good agreement with the experimental UV/vis absorption spectrum. The calculation of resonance Raman intensity patterns is used to discern which ground and excited state gradients are best. The results clearly evidence that both CAM-B3LYP and RASSCF excited state gradients and energies in combination with CAM-B3LYP ground state gradients are appropriate to describe the CT state of this push--pull chromophore. }, + Author = {Kupfer, Stephan and Guthmuller, Julien and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-01-16 10:01:44 +0000}, + Date-Modified = {2013-01-16 10:01:58 +0000}, + Doi = {10.1021/ct3009057}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct3009057}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {543-554}, + Title = {An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor--Acceptor Dye Assisted by Resonance Raman Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct3009057}} + +@article{Ngu10, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-15 21:17:29 +0000}, + Date-Modified = {2013-01-15 21:18:18 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2247--2255}, + Title = {Analytical Energy Gradients of Coulomb- Attenuated Time-Dependent Density Functional Methods for Excited States}, + Volume = {110}, + Year = {2010}} + +@article{Cra08, + Author = {Crawford, T. D. and Stephens, P. J.}, + Date-Added = {2013-01-15 21:02:15 +0000}, + Date-Modified = {2013-01-15 21:02:53 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1339--1345}, + Title = {Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules}, + Volume = {112}, + Year = {2008}} + +@article{Bat12, + Author = {Bates, J. E. E. and Furche, F.}, + Date-Added = {2013-01-15 20:46:04 +0000}, + Date-Modified = {2013-01-15 20:46:44 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Title = {Harnessing the meta-generalized gradient approximation for time-dependent density functional theory}, + Volume = {137}, + Year = {2012}} + +@article{Tao08, + Author = {Tao, J. and Tretiak, S. and Zhu, J. X.}, + Date-Added = {2013-01-15 19:55:38 +0000}, + Date-Modified = {2013-01-15 19:56:41 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084110}, + Title = {Performance of a nonempirical meta--generalized gradient approximation density functional for excitation energies}, + Volume = {128}, + Year = {2008}} + +@article{Zha07b, + Author = {Zhang, G. and Musgrave, C. B.}, + Date-Added = {2013-01-15 19:48:17 +0000}, + Date-Modified = {2013-01-15 19:49:00 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {1554--1561}, + Title = {Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations}, + Volume = {111}, + Year = {2007}} + +@article{Ste12, + Author = {Stendardo, E. and Ferrer, F. A. and Santoro, F. and Improta, R.}, + Date-Added = {2013-01-15 15:22:47 +0000}, + Date-Modified = {2013-01-15 15:23:31 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4483--4493}, + Title = {Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations}, + Volume = {8}, + Year = {2012}} + +@article{Kit12, + Author = {Kityk, A. V.}, + Date-Added = {2013-01-15 15:08:22 +0000}, + Date-Modified = {2013-01-15 15:09:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {3048--3055}, + Title = {Absorption and Fluorescence Spectra of Heterocyclic Isomers from Long-Range-Corrected Density Functional Theory in Polarizable Continuum Approach}, + Volume = {116}, + Year = {2012}} + +@article{Sza12, + Author = {Szalay, P. G. and Watson, T. and Perera, A. and Lotrich, V. F. and Bartlett, R. J.}, + Date-Added = {2013-01-15 14:53:58 +0000}, + Date-Modified = {2013-01-15 14:55:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {6702--6710}, + Title = {Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck--Condon Region}, + Volume = {116}, + Year = {2012}} + +@article{Tim08, + Author = {Timerghazin, Q. K. and Carlson, H. J. and Liang, C. and Campbell, R. E. and Brown, A.}, + Date-Added = {2013-01-15 14:45:36 +0000}, + Date-Modified = {2013-01-15 14:46:36 +0000}, + Journal = {J. Phys. Chem. B}, + Pages = {2533--2541}, + Title = {Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores}, + Volume = {112}, + Year = {2008}} + +@article{Hel08, + Author = {Hellweg, A. and Gr\"un, S. A. and H\"attig, C.}, + Date-Added = {2013-01-15 14:29:02 +0000}, + Date-Modified = {2017-04-26 13:09:34 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4119--4127}, + Title = {Benchmarking the Performance of Spin-Component Scaled CC2 in Ground and Electronically Excited States}, + Volume = {10}, + Year = {2008}} + +@article{Win13, + Author = {Winter, N. O. C. and Graf, N. K. and Leutwyler, S. and Hattig, C.}, + Date-Added = {2013-01-15 08:52:32 +0000}, + Date-Modified = {2014-05-05 16:12:18 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6623-6630}, + Title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 Compared to High-Resolution Gas-Phase Data}, + Volume = {15}, + Year = {2013}} + +@article{Ino08, + Abstract = {Subporphyrin is a ring-contracted porphyrin congener consisting of three pyrrolic subunits domed in a C3 symmetric bowl arrangement. Subporphyrin had long been elusive until the first synthesis of tribenzosubporphine in 2006. Shortly after{,} synthetic protocols of subpyriporphyrin{,} meso-aryl-substituted subporphyrins{,} and meso-aryl substituted subchlorins were developed. Subporphyrins display interesting properties including distinct aromaticity arising from 14[small pi]-electronic conjugation{,} green fluorescence{,} and strong influences of meso-aryl substituents on the electronic network of the macrocycle. Besides the rational synthetic routes{,} an unexpected route to a specific subporphyrin from a [32]heptaphyrin(1.1.1.1.1.1.1) was discovered via a thermal extrusion reaction upon Cu(ii)-B(iii) cooperative metallation. In this Perspective{,} we review recent progress on subporphyrin chemistry and unprecedented ring-splitting reactions of medium size expanded porphyrins that are triggered upon metallation.}, + Author = {Inokuma, Yasuhide and Osuka, Atsuhiro}, + Date-Added = {2013-01-11 12:11:26 +0000}, + Date-Modified = {2013-01-11 12:11:29 +0000}, + Doi = {10.1039/B719808F}, + Issue = {19}, + Journal = {Dalton Trans.}, + Pages = {2517-2526}, + Publisher = {The Royal Society of Chemistry}, + Title = {Subporphyrins: emerging contracted porphyrins with aromatic 14[small pi]-electronic systems and bowl-shaped structures: rational and unexpected synthetic routes}, + Url = {http://dx.doi.org/10.1039/B719808F}, + Volume = {0}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B719808F}} + +@article{Par12, + Abstract = { Porphyrins are tetrapyrrolic 18 Ï€ electron conjugated macrocycles with wide applications that range from materials to medicine. Expanded porphyrins, synthetic analogues of porphyrins that contain more than 18 Ï€ electrons in the conjugated pathway, have an increased number of pyrroles or other heterocyles or multiple meso-carbon bridges. The expanded porphyrins have attracted tremendous attention because of unique features such as anion binding or transport that are not present in porphyrins. Expanded porphyrins exhibit wide applications that include their use in the coordination of large metal ions, as contrasting agents in magnetic resonance imaging (MRI), as sensitizers for photodynamic therapy (PDT) and as materials for nonlinear optical (NLO) studies. Pentaphyrin 1, sapphyrin 2, and smaragdyrin 3 are expanded porphyrins that include five pyrroles or heterocyclic rings. They differ from each other in the number of bridging carbons and direct bonds that connect the five heterocyclic rings. Sapphyrins were the first stable expanded porphyrins reported in the literature and remain one of the most extensively studied macrocycles. The strategies used to synthesize sapphyrins are well established, and these macrocycles are versatile anion binding agents. They possess rich porphyrin-like coordination chemistry and have been used in diverse applications. This Account reviews developments in smaragdyrin chemistry. Although smaragdyrins were discovered at the same time as sapphyrins, the chemistry of smaragdyrins remained underdeveloped because of synthetic difficulties and their comparative instability. Earlier efforts resulted in the isolation of stable β-substituted smaragdyrins and meso-aryl isosmaragdyrins. Recently, researchers have synthesized stable meso-aryl smaragdyrins by [3 + 2] oxidative coupling reactions. These results have stimulated renewed research interest in the exploration of these compounds for anion and cation binding, energy transfer, fluorescent sensors, and their NLO properties. Recently reported results on smaragdyrin macrocycles have set the stage for further synthetic studies to produce stable meso-aryl smaragdyrins with different inner cores to study their properties and potential for various applications. }, + Author = {Pareek, Yogita and Ravikanth, M. and Chandrashekar, T. K.}, + Date-Added = {2013-01-11 12:04:27 +0000}, + Date-Modified = {2013-11-25 11:25:21 +0000}, + Doi = {10.1021/ar300136s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar300136s}, + Journal = {Acc. Chem. Res.}, + Number = {10}, + Pages = {1801-1816}, + Title = {Smaragdyrins: Emeralds of Expanded Porphyrin Family}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar300136s}} + +@article{Roz13, + Author = {Roznyatovskiy, V. V. and Lee, C. H. and Sessler, J. L.}, + Date-Added = {2013-01-11 12:01:06 +0000}, + Date-Modified = {2013-01-11 12:01:53 +0000}, + Journal = {Chem. Soc. Rev.}, + Pages = {10.1039/C2CS35418G}, + Title = {Ï€-Extended isomeric and expanded porphyrins}, + Year = {2013}} + +@article{Esn13, + Author = {Esnal, I. and Banuelos, J. and Lopez Arbeloa, I. and Costela, A. and Garcia-Moreno, I. and Garzon, M. and Agarrabeitia, A. R. and Ortis, M. J.}, + Date-Added = {2013-01-04 18:20:01 +0000}, + Date-Modified = {2013-01-04 18:21:41 +0000}, + Journal = {RSC Adv.}, + Pages = {1547--1556}, + Title = {Nitro and amino BODIPYS: crucial substituents to modulate their photonic behavior}, + Volume = {3}, + Year = {2013}} + +@article{Wan13, + Author = {Wang, B. and Li, P. and Yu, F. and Song, P. and Sun, X. and Yang, S. and Lou, Z. and Han, K.}, + Date-Added = {2013-01-04 18:17:36 +0000}, + Date-Modified = {2013-01-04 18:18:25 +0000}, + Journal = {Chem. Commun.}, + Pages = {1014--1016}, + Title = {A reversible fluorescence probe based on Se--BODIPY for the redox cycle between HClO oxidative stress and H2S repair in living cells}, + Volume = {49}, + Year = {2013}} + +@article{Swa13, + Author = {Swamy P, C. A. and Mukherjee, P. and Thilafae, P.}, + Date-Added = {2013-01-04 18:14:52 +0000}, + Date-Modified = {2013-02-11 20:22:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {993--995}, + Title = {Dual emissive borane--BODIPY dyads: molecular conformation control over electronic properties and fluorescence response towards fluoride ions}, + Volume = {49}, + Year = {2013}} + +@article{Ni13, + Author = {Ni, Y. and Zeng, W. and Huang, K. W. and Wu, J.}, + Date-Added = {2013-01-04 18:13:01 +0000}, + Date-Modified = {2013-02-11 15:31:38 +0000}, + Journal = {Chem. Commun.}, + Pages = {1217--1219}, + Title = {Benzene-fused BODIPYs: synthesis and the impact of fusion mode}, + Volume = {49}, + Year = {2013}} + +@article{Wak13, + Author = {Wakamiya, A. and Murakami, T. and Yamaguchi, S.}, + Date-Added = {2012-12-17 14:38:40 +0000}, + Date-Modified = {2013-02-07 19:14:20 +0000}, + Journal = {Chem. Sci.}, + Pages = {1002--1007}, + Title = {Benzene-fused BODIPY and fully-fused BODIPY dimer: impacts of the ring-fusing at the b bond in the BODIPY skeleton}, + Volume = {4}, + Year = {2013}} + +@article{Jia12b, + Author = {Jiang, X. D. and Zhang, H. and Zhang, Y. and Zhao, W.}, + Date-Added = {2012-12-17 09:19:00 +0000}, + Date-Modified = {2012-12-17 09:19:42 +0000}, + Journal = {Tetrahedron}, + Pages = {9795--9801}, + Title = {Development of non-symmetric thiophene-fused BODIPYs}, + Volume = {68}, + Year = {2012}} + +@article{Pam12, + Author = {Pamuk, M. and Algi, F.}, + Date-Added = {2012-12-17 09:10:44 +0000}, + Date-Modified = {2012-12-17 09:11:08 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {7010--7012}, + Title = {Synthesis of a novel on/off fluorescent cadmium(II) probe}, + Volume = {53}, + Year = {2012}} + +@article{Mad13, + Author = {Madhu, S. and Kumar Basu, S. and Jadhav, S. and Ravikanth, M.}, + Date-Added = {2012-12-17 09:08:13 +0000}, + Date-Modified = {2012-12-17 09:09:06 +0000}, + Journal = {Analyst}, + Pages = {299--306}, + Title = {3,5-Diformyl-borondipyrromethene for selective detection of cyanide anion}, + Volume = {138}, + Year = {2013}} + +@article{Poi12b, + Author = {Poirel, A. and De Nicola, A. and Ziessel, R.}, + Date-Added = {2012-12-17 08:56:25 +0000}, + Date-Modified = {2012-12-17 08:57:08 +0000}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {5696--5699}, + Title = {Oligothienyl-BODIPYs: Red and Near-Infrared Emitters}, + Volume = {14}, + Year = {2012}} + +@misc{zzz-BO-4, + Date-Added = {2012-12-16 10:36:45 +0000}, + Date-Modified = {2012-12-16 10:38:42 +0000}, + Note = {The state-specific calculation with the copper structure did not converged to physically meaningful results, showing the limits of our approach in the present case.}} + +@article{Sha13, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Kovtun, Y. P.}, + Date-Added = {2012-12-13 10:36:09 +0000}, + Date-Modified = {2013-02-11 15:32:14 +0000}, + Journal = {Org. Biomol. Chem.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {835--841}, + Title = {3,5-Bis(acetaldehyde) substituted BODIPY}, + Volume = {11}, + Year = {2013}} + +@misc{zzz-BO-2, + Date-Added = {2012-12-11 07:59:47 +0000}, + Date-Modified = {2012-12-11 07:59:47 +0000}, + Note = {Determined from vertical absorption calculations at the PCM(SS,neq) level. The anionic form does not significantly emit experimentally so that one cannot determine a neaningful experimental AFCP reference.}} + +@article{zzz, + Date-Added = {2012-12-11 07:59:36 +0000}, + Date-Modified = {2012-12-11 07:59:40 +0000}} + +@article{Cos04, + Author = {Coskun, A. and Akkaya, E. U.}, + Date-Added = {2012-12-11 07:40:53 +0000}, + Date-Modified = {2012-12-13 16:25:56 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {4947--4949}, + Title = {Difluorobora-s-diazaindacene dyes as highly selective dosimetric reagents for fluoride anions}, + Volume = {45}, + Year = {2004}} + +@article{Gul12, + Author = {R. Guliyev and S. Ozturk and E. Sahin and E. U. Akkaya}, + Date-Added = {2012-12-11 07:39:24 +0000}, + Date-Modified = {2012-12-11 07:39:32 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {6}, + Pages = {1528--1531}, + Title = {Expanded Bodipy Dyes: Anion Sensing Using a Bodipy Analog with an Additinal Difluoroboron Bridge}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@article{Web12, + Abstract = {Four linear {\oe}{\"A}-conjugated systems with 1,3-diethyl-1,3,2-benzodiazaborolyl [C6H4(NEt)2B] as a {\oe}{\"A}-donor at one end and dimesitylboryl (BMes2) as a {\oe}{\"A}-acceptor at the other end were synthesized. These unusual push‚{\"A}{\`\i}pull systems contain phenylene ({\^O}£{\o}1,4-C6H4{\^O}£{\o}; 1), biphenylene ({\^O}£{\o}4,4‚{\"A}≤-(1,1‚{\"A}≤-C6H4)2{\^O}£{\o}; 2), thiophene ({\^O}£{\o}2,5-C4H2S{\^O}£{\o}; 3), and dithiophene ({\^O}£{\o}5,5‚{\"A}≤-(2,2‚{\"A}≤-C4H2S)2{\^O}£{\o}; 4) as {\oe}{\"A}-conjugated bridges and different types of three-coordinate boron moieties serving as both {\oe}{\"A}-donor and {\oe}{\"A}-acceptor. Molecular structures of 2, 3, and 4 were determined by single-crystal X-ray diffraction. Photophysical studies on these systems reveal blue-green fluorescence in all compounds. The Stokes shifts for 1, 2, and 3 are notably large at 7820‚{\"A}{\`\i}9760‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 5430‚{\"A}{\`\i}6210‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane, whereas the Stokes shift for 4 is significantly smaller at 5510‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 2450‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane. Calculations on model systems 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤ show the HOMO to be mainly diazaborolyl in character and the LUMO to be dominated by the empty p orbital at the boron atom of the BMes2 group. However, there are considerable dithiophene bridge contributions to both orbitals in 4‚{\"A}≤. From the experimental data and MO calculations, the {\oe}{\"A}-electron-donating strength of the 1,3-diethyl-1,3,2-benzodiazaborolyl group was found to lie between that of methoxy and dimethylamino groups. TD-DFT calculations on 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤, using B3LYP and CAM-B3LYP functionals, provide insight into the absorption and emission processes. B3LYP predicts that both the absorption and emission processes have strong charge-transfer character. CAM-B3LYP which, unlike B3LYP, contains the physics necessary to describe charge-transfer excitations, predicts only a limited amount of charge transfer upon absorption, but somewhat more upon emission. The excited-state (S1) geometries show the borolyl group to be significantly altered compared to the ground-state (S0) geometries. This borolyl group reorganization in the excited state is believed to be responsible for the large Stokes shifts in organic systems containing benzodiazaborolyl groups in these and related compounds.}, + Author = {Weber, Lothar and Eickhoff, Daniel and Marder, Todd B. and Fox, Mark A. and Low, Paul J. and Dwyer, Austin D. and Tozer, David J. and Schwedler, Stefanie and Brockhinke, Andreas and Stammler, Hans-Georg and Neumann, Beate}, + Date-Added = {2012-12-04 14:43:20 +0000}, + Date-Modified = {2012-12-04 14:43:32 +0000}, + Doi = {10.1002/chem.201102059}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {charge transfer, density functional calculations, diazaborole, donor‚{\"A}{\`\i}acceptor systems, luminescence}, + Number = {5}, + Pages = {1369--1382}, + Publisher = {WILEY-VCH Verlag}, + Title = {Experimental and Theoretical Studies on Organic D-{\oe}{\"A}-A Systems Containing Three-Coordinate Boron Moieties as both {\oe}{\"A}-Donor and {\oe}{\"A}-Acceptor}, + Url = {http://dx.doi.org/10.1002/chem.201102059}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201102059}} + +@article{Zho12, + Author = {Zhou, P. and Liu, J. and Yang, S. and Chen, J. and Han, K. and He, G.}, + Date-Added = {2012-12-04 14:37:47 +0000}, + Date-Modified = {2012-12-04 14:40:39 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15191--15198}, + Title = {The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives}, + Volume = {14}, + Year = {2012}} + +@article{Yoo08, + Author = {Yoo, S. and Zahariev, F. and Sok, S. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JCP, + Pages = {144112}, + Title = {Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach}, + Volume = {129}, + Year = {2008}} + +@article{DeF11, + Author = {DeFusco, A. and Minezawa, N. and Slipchenko, L.V. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:21:24 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2184--2192}, + Title = {Modeling solvent effects on electronic excited states}, + Volume = {2}, + Year = {2011}} + +@article{Sok11, + Author = {Sok, S. and Willow, S.Y. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JPCA, + Number = {35}, + Pages = {9801--9809}, + Title = {Solvent-Induced Shift of the Lowest Singlet $\pi$→ $\pi$* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method}, + Volume = {115}, + Year = {2011}} + +@article{Van10, + Author = {Vanommeslaeghe, K. and Hatcher, E. and Acharya, C. and Kundu, S. and Zhong, S. and Shim, J. and Darian, E. and Guvench, O. and Lopes, P. and Vorobyov, I. and others}, + Date-Added = {2012-12-04 13:04:46 +0000}, + Date-Modified = {2012-12-04 13:04:54 +0000}, + Journal = JCC, + Number = {4}, + Pages = {671--690}, + Title = {CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields}, + Volume = {31}, + Year = {2010}} + +@article{Lop12, + Abstract = { The sensitivity of vibronic calculations to electronic structure methods and basis sets is explored and compared to accurate relative intensities of the vibrational bands of phenylacetylene in the S1(A1B2) ↠S0(X1A1) transition. To provide a better measure of vibrational band intensities, the spectrum was recorded by cavity ringdown absorption spectroscopy up to energies of 2000 cm--1 above the band origin in a slit jet sample. The sample rotational temperature was estimated to be about 30 K, but the vibrational temperature was higher, permitting the assignment of many vibrational hot bands. The vibronic structure of the electronic transition was simulated using a combination of time-dependent density functional theory (TD-DFT) electronic structure codes, Franck--Condon integral calculations, and a second-order vibronic model developed previously [Johnson, P. M.; Xu, H. F.; Sears, T. J. J. Chem. Phys.2006, 125, 164331]. The density functional theory (DFT) functionals B3LYP, CAM-B3LYP, and LC-BLYP were explored. The long-range-corrected functionals, CAM-B3LYP and LC-BLYP, produced better values for the equilibrium geometry transition moment, but overemphasized the vibronic coupling for some normal modes, while B3LYP provided better-balanced vibronic coupling but a poor equilibrium transition moment. Enlarging the basis set made very little difference. The cavity ringdown measurements show that earlier intensities derived from resonance-enhanced multiphoton ionization (REMPI) spectra have relative intensity errors. }, + Author = {Lopez, Gary V. and Chang, Chih-Hsuan and Johnson, Philip M. and Hall, Gregory E. and Sears, Trevor J. and Markiewicz, Beatrice and Milan, Mariana and Teslja, Alexey}, + Date-Added = {2012-12-04 12:53:42 +0000}, + Date-Modified = {2012-12-04 12:54:05 +0000}, + Doi = {10.1021/jp302936h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp302936h}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {6750-6758}, + Title = {What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1--S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp302936h}} + +@article{Die03, + Author = {Dierdrich, C. and Grimme, S.}, + Date-Added = {2012-12-04 12:22:24 +0000}, + Date-Modified = {2013-01-17 07:37:39 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {2524--2539}, + Title = {Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra}, + Volume = {107}, + Year = {2003}} + +@article{Ozl09, + Author = {Ozlem, S. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:30 +0000}, + Date-Modified = {2012-12-04 06:59:30 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/ozlem_2009a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Photodynamic therapy}, + Owner = {bleguenn}, + Pages = {48-49}, + Timestamp = {2012.12.03}, + Title = {Thinking Outside the Silicon Box: Molecular AND Logic As an Additional Layer of Selectivity in Singlet Oxygen Generation for Photodynamic Therapy}, + Volume = {131}, + Year = {2009}} + +@article{Bur11d, + Author = {Bura, T. and Ziessel, R.}, + Comment = {P}, + Date-Added = {2012-12-04 06:59:23 +0000}, + Date-Modified = {2012-12-04 06:59:23 +0000}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bura_2011a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Dyes}, + Owner = {bleguenn}, + Pages = {3072-3075}, + Timestamp = {2011.07.18}, + Title = {Water-Soluble Phosphonate-Substituted BODIPY Derivatives with Tunable Emission Channels}, + Volume = {13}, + Year = {2011}} + +@article{Tah07, + Author = {Tahtaoui, C. and Thomas, C. and Rohmer, F. and Klotz, P. and Duportail, G. and M{\'e}ly, Y. and Bonnet, D. and Hibert, M.}, + Date-Added = {2012-12-04 06:59:18 +0000}, + Date-Modified = {2012-12-04 06:59:18 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/tahtaoui_2007a.pdf:PDF}, + Journal = {J. Org. Chem.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {269-272}, + Timestamp = {2012.12.03}, + Title = {Convenient Method To Access New 4,4-Dialkoxyand 4,4-Diaryloxy-diaza-s-indacene Dyes: Synthesis and Spectroscopic Evaluation}, + Volume = {72}, + Year = {2007}} + +@article{Oli10, + Author = {Olivier, J.-H. and Haefele, A. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2012-12-04 06:59:12 +0000}, + Date-Modified = {2012-12-04 06:59:12 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/olivier_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {408-411}, + Timestamp = {2012.12.03}, + Title = {Borondipyrromethene Dyes with Pentane-2,4-dione Anchors}, + Volume = {12}, + Year = {2010}} + +@article{Erb09, + Author = {Erbas, S. and Gorgulu, A. and Kocakusakogullari, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:04 +0000}, + Date-Modified = {2012-12-04 06:59:04 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/erbas_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Owner = {bleguenn}, + Pages = {4956-4958}, + Timestamp = {2012.12.03}, + Title = {Non-covalent functionalized SWNTs as delivery agents for novel Bodipy-based potential PDT sensitizers}, + Year = {2009}} + +@article{Flo12, + Author = {Florian, A. and Mayoral, M. J. and Stepanenko, V. and Fernandez, G.}, + Date-Added = {2012-12-04 06:58:57 +0000}, + Date-Modified = {2012-12-04 06:58:57 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/florian_2012a.pdf:PDF}, + Journal = {Chem. Eur. J.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {14957-14961}, + Timestamp = {2012.12.03}, + Title = {Alternated Stacks of Nonpolar Oligo(p-phenyleneethynylene)-BODIPY** Systems}, + Volume = {18}, + Year = {2012}} + +@article{Bur12, + Author = {Bura, T. and Leclerc, N. and Fall, S. and Leveque, P. and Heiser, T. and Retailleau, P. and Rihn, S. and Mirloup, A. and Ziessel, R.}, + Date-Added = {2012-12-04 06:58:52 +0000}, + Date-Modified = {2012-12-04 07:00:51 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/bura_2012a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {17404-17407}, + Timestamp = {2012.11.28}, + Title = {High-Performance Solution-Processed Solar Cells and Ambipolar Behavior in Organic Field-Effect Transistors with Thienyl-BODIPY Scaffoldings}, + Volume = {134}, + Year = {2012}} + +@article{Lee10, + Author = {Lee, C. Y. and Hupp, J. T.}, + Date-Added = {2012-12-04 06:58:44 +0000}, + Date-Modified = {2012-12-04 06:58:44 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/lee_2010a.pdf:PDF}, + Journal = {Langmuir}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3760-3765}, + Timestamp = {2012.12.03}, + Title = {Dye Sensitized Solar Cells: TiO2 Sensitization with a Bodipy-Porphyrin Antenna System}, + Volume = {26}, + Year = {2010}} + +@article{Kol10, + Author = {Kolemen, S. and Cakmak, Y. and Erten-Ela, S. and Altay, Y. and Brendel, J. and Thelakkat, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:58:38 +0000}, + Date-Modified = {2012-12-04 06:58:38 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/kolemen_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3812-3815}, + Timestamp = {2012.12.03}, + Title = {Solid-State Dye-Sensitized Solar Cells Using Red and Near-IR Absorbing Bodipy Sensitizers}, + Volume = {12}, + Year = {2010}} + +@article{Rou09b, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-12-04 06:58:33 +0000}, + Date-Modified = {2012-12-04 06:58:33 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/rousseau_2009b.pdf:PDF}, + Journal = {J. Mater. Chem.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {2298-2300}, + Timestamp = {2012.12.03}, + Title = {Multi-donor molecular bulk heterojunction solar cells: improving conversion efficiency by synergistic dye combinations}, + Volume = {19}, + Year = {2009}} + +@article{For09, + Author = {Forgie, J. C. and Skabara, P. J. and Stibor, I. and Vilela, F. and Vobecka, Z.}, + Date-Added = {2012-12-04 06:58:26 +0000}, + Date-Modified = {2012-12-04 06:58:26 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/forgie_2009a.pdf:PDF}, + Journal = {Chem. Mater.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {1784-1786}, + Timestamp = {2012.12.03}, + Title = {New Redox Stable Low Band Gap Conjugated Polymer Based on an EDOT-BODIPY-EDOT Repeat Unit}, + Volume = {21}, + Year = {2009}} + +@article{Hat05, + Author = {Hattori, S. and Ohkubo, K. and Urano, Y. and Sunahara, H. and Nagano, T. and Wada, Y. and Tkachenko, N. V. and Lemmetyinen, H. and Fukuzumi, S.}, + Date-Added = {2012-12-04 06:58:14 +0000}, + Date-Modified = {2012-12-04 06:58:14 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/hattori_2006a.pdf:PDF}, + Journal = {J. Phys. Chem. B}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {15368-15375}, + Timestamp = {2012.12.03}, + Title = {Charge Separation in a Nonfluorescent Donor-Acceptor Dyad Derived from Boron Dipyrromethene Dye, Leading to Photocurrent Generation}, + Volume = {109}, + Year = {2005}} + +@article{Car10d, + Author = {Caricato, M. and Trucks, G.W. and Frisch, M.J. and Wiberg, K.B.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:59 +0000}, + Journal = JCTC, + Number = {2}, + Pages = {456--466}, + Publisher = {ACS Publications}, + Title = {Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?}, + Volume = {7}, + Year = {2010}} + +@article{Car10c, + Author = {Caricato, M. and Vreven, T. and Trucks, G.W. and Frisch, M.J.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:49 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {180--187}, + Title = {Oscillator strengths in ONIOM excited state calculations}, + Volume = {7}, + Year = {2010}} + +@article{And07, + Author = {Andrade, X. and Botti, S. and Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-12-03 18:37:06 +0000}, + Date-Modified = {2012-12-03 18:38:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184106}, + Title = {A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities}, + Volume = {126}, + Year = {2007}} + +@article{Goe09a, + Abstract = { Time-dependent double-hybrid density functional theory is applied to the calculation of the electronic circular dichroism (CD) spectra of molecules. The TD-B2PLYP method is based on vertical excitation energies obtained from its hybrid-GGA part B2LYP in a conventional TD-DFT linear response treatment and a CIS(D) type perturbation correction for these excited states. A new benchmark set of six representative organic molecules with a wide variety of different electronic character is introduced for this investigation. The simulated TD-B2PLYP spectra are compared to experiment and those computed with the TD-B2LYP (i.e., no CIS(D) correction) and TD-B3LYP methods. Vertical excitation energies at the perturbatively corrected level are, in the majority of cases, more accurate than, e.g., with TD-B3LYP. Relative band positions are also reproduced better. In one example, the high-energy CD bands are not computed with sufficient accuracy, which is attributed to an instability of the perturbation correction. Due to the inclusion of a large portion of ``exact'' exchange (53%) in B2PLYP, the spectra feature less artificially created excited states and CD bands than with TD-B3LYP. In all six examined cases, TD-B2PLYP gives qualitatively correct spectra, whereas the hybrid functionals sometimes show a more erratic behavior. Therefore, we can recommend the use of the new double-hybrid approach for the computation of CD and the prediction of absolute configurations of chiral molecules. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-12-03 18:25:09 +0000}, + Date-Modified = {2012-12-03 18:25:28 +0000}, + Doi = {10.1021/jp807366r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp807366r}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {767--776}, + Title = {Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807366r}} + +@article{Rud11, + Abstract = { A number of density functionals, including `pure' (nonhybrid) functionals, global hybrids, and range-separated hybrids, were used to calculate the electronic circular dichroism (CD) spectra of 10 tris-bidentate transition metal complexes. The results are compared to one another and to experimental CD spectra, in an effort to illustrate the shortcomings of particular approximations in time-dependent density functional theory (TDDFT). The use of an origin invariant formalism to calculate magnetic transition dipole moments with the help of gauge-including atomic orbitals (GIAOs) is also investigated. With valence basis sets of moderate flexibility, good agreement between GIAO results and rotatory strengths calculated from the dipole--velocity representation is obtained for selected test cases. Empirically broadened vertical CD spectra calculated with the global hybrid functionals B3LYP and PBE0 are found to agree overall the best with experimental CD spectra. }, + Author = {Rudolph, Mark and Autschbach, Jochen}, + Date-Added = {2012-12-03 18:08:47 +0000}, + Date-Modified = {2012-12-03 18:09:00 +0000}, + Doi = {10.1021/jp2093725}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2093725}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {14677-14686}, + Title = {Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2093725}} + +@article{Fri12a, + Abstract = {An implementation of two-photon absorption matrix elements using the approximate second-order coupled-cluster singles and doubles model CC2 is presented. In this implementation we use the resolution-of-the-identity approximation for the two-electron repulsion integrals to reduce the computational cost. To avoid storage of large arrays we introduce in addition a numerical Laplace transformation of orbital energy denominators for the response of the doubles amplitudes. The error due to the numerical Laplace transformation is found to be negligible. Using this new implementation{,} we performed a series of benchmark calculations on substituted benzene and azobenzene derivatives to get reference values for TD-DFT results. We show that results obtained with the Coulomb-attenuated B3LYP functional are in reasonable agreement with the coupled-cluster results{,} whereas other density functionals which do not have a long-range correction give considerably less accurate results. Applications to the AF240 dye molecule and a weakly bound molecular tweezer complex demonstrate that this new RI-CC2 implementation allows for the first time to compute two-photon absorption cross sections with a correlated wave function method for molecules with more than 70 atoms and to apply this method for benchmarking TD-DFT calculations on molecules which are of particular relevance for experimental studies of two-photon absorption.}, + Author = {Friese, Daniel H. and Hattig, Christof and Ruud, Kenneth}, + Date-Added = {2012-12-03 17:32:49 +0000}, + Date-Modified = {2012-12-03 17:32:53 +0000}, + Doi = {10.1039/C1CP23045J}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1175-1184}, + Publisher = {The Royal Society of Chemistry}, + Title = {Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation}, + Url = {http://dx.doi.org/10.1039/C1CP23045J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP23045J}} + +@article{Kni12, + Author = {S. Knippenberg and D. R. Rehn and M. Wormit and J. H. Starcke and I. L. Rusakova and A. B. Trofimov and A. Dreuw}, + Date-Added = {2012-12-03 17:31:04 +0000}, + Date-Modified = {2012-12-03 17:31:18 +0000}, + Doi = {10.1063/1.3682324}, + Eid = {064107}, + Journal = {J. Chem. Phys.}, + Keywords = {excited states; hydrogen compounds; molecule-photon collisions; organic compounds; photoexcitation; two-photon spectra; water}, + Number = {6}, + Numpages = {15}, + Pages = {064107}, + Publisher = {AIP}, + Title = {Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra}, + Url = {http://link.aip.org/link/?JCP/136/064107/1}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/136/064107/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3682324}} + +@article{Sre12, + Abstract = { For range-separated hybrid density functionals, the consequences of using system-specific range-separation parameters (γ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn--Sham density functional calculations satisfy the condition −εHOMO(N) = IP. For β-pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the γ ``tuning'' leads to improved results for β-pinene and the helicenes and does not do too much harm in other cases. }, + Author = {Srebro, Monika and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:16:10 +0000}, + Date-Modified = {2012-12-03 17:16:23 +0000}, + Doi = {10.1021/ct200764g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200764g}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {245-256}, + Title = {Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200764g}} + +@article{Sre11, + Abstract = { Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 104 deg cm2 dmol--1. The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation. }, + Author = {Srebro, Monika and Govind, Niranjan and de Jong, Wibe A. and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:11:49 +0000}, + Date-Modified = {2012-12-03 17:12:01 +0000}, + Doi = {10.1021/jp2055409}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2055409}, + Journal = {J. Phys. Chem. A}, + Number = {40}, + Pages = {10930-10949}, + Title = {Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2055409}} + +@article{Dup12, + Abstract = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Annote = {doi: 10.1021/jp211875r}, + Annote1 = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Author = {Dupont, C{\'e}line and Dumont, {\'E}lise and Jacquemin, Denis}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {2012/03/29}, + Date = {2012/02/29}, + Date-Added = {2012-12-03 17:10:16 +0000}, + Date-Modified = {2012-12-03 17:10:28 +0000}, + Doi = {10.1021/jp211875r}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp211875r}, + Month = {2012/12/03}, + Number = {12}, + Pages = {3237--3246}, + Publisher = {American Chemical Society}, + Title = {Superior Performance of Range-Separated Hybrid Functionals for Describing σ* â†ÏƒUV--Vis Signatures of Three-Electron Two-Center Anions}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1021/jp211875r}, + Volume = {116}, + Year = {2012}, + Year1 = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp211875r}} + +@article{Zha13a, + Author = {Zhao, C. and Wang, X. and Cao, J. and Feng, P. and Zhang, J. and Zhang, Y. and Yang, Y. and Yang, Z.}, + Date-Added = {2012-12-02 11:06:47 +0000}, + Date-Modified = {2012-12-02 11:07:44 +0000}, + Journal = {Dyes Pigm.}, + Pages = {328--332}, + Title = {BODIPY-based sulfoxide: Synthesis, photophysical characterization and response to benzenethiols}, + Volume = {96}, + Year = {2013}} + +@article{Mar01, + Author = {Marques, M. A. L. and Castro, A. and Rubio, A.}, + Date-Added = {2012-11-27 20:36:22 +0000}, + Date-Modified = {2012-12-03 17:31:49 +0000}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3006--3014}, + Title = {Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory}, + Volume = {115}, + Year = {2001}} + +@article{Kor11, + Author = {Kornobis, K. and Kumar, N. and Wong, B. M. and Lodowski, P. and Jaworska, M. and Andruniow, T. and Ruud, K. and Kozlowski, P. M.}, + Date-Added = {2012-11-27 20:30:34 +0000}, + Date-Modified = {2012-11-27 20:31:39 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1280--1292}, + Title = {Electronically Excited States of Vitamin B-12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods}, + Volume = {115}, + Year = {2011}} + +@article{Gut11, + Author = {Guthmuller, J}, + Date-Added = {2012-11-27 20:29:16 +0000}, + Date-Modified = {2012-11-27 20:29:48 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1082--1089}, + Title = {Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol}, + Volume = {7}, + Year = {2011}} + +@article{Aqu11, + Author = {Aquino, A. J. A. and Nachtigallova, D. and Hobza, P. and Truhlar, D. G. and Hattig, C. and Lischka, H.}, + Date-Added = {2012-11-27 20:27:39 +0000}, + Date-Modified = {2013-03-26 07:41:02 +0000}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1217--1227}, + Title = {The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study}, + Volume = {32}, + Year = {2011}} + +@article{Sen11c, + Author = {Send, R. and Kaila, V. R. I. and Sundholm, D.}, + Date-Added = {2012-11-27 20:25:33 +0000}, + Date-Modified = {2012-11-27 20:26:22 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2473--2484}, + Title = {Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores}, + Volume = {7}, + Year = {2011}} + +@article{Ref11, + Author = {Refaely-Ambrason, S. and Baer, R. and Kronik, L.}, + Date-Added = {2012-11-27 20:23:54 +0000}, + Date-Modified = {2012-11-27 20:24:36 +0000}, + Journal = {Phys. Rev. B}, + Number = {7}, + Pages = {075144}, + Title = {Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional}, + Volume = {84}, + Year = {2011}} + +@article{Gee12, + Author = {Geethalakshmi, K. R. and Ruiperez, F. and Knecht, S. and Ulgade, J. M. and Morese, M. D. and Infante, I.}, + Date-Added = {2012-11-27 20:14:42 +0000}, + Date-Modified = {2012-11-27 20:15:55 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {24}, + Pages = {8732--8741}, + Title = {An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools}, + Volume = {14}, + Year = {2012}} + +@article{Syz12, + Author = {Syzgantseva, O. A. and Tognetti, V. and Joubert, L. and Boulange, A. and Peixoto, P. A. and Leleu, S. and Franck, X.}, + Date-Added = {2012-11-27 20:09:05 +0000}, + Date-Modified = {2012-11-27 20:10:11 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8634--8643}, + Title = {Electronic Excitations in Epicocconone Analogues: TDDFT Methodological Assessment Guided by Experiment}, + Volume = {116}, + Year = {2012}} + +@article{Bar12, + Author = {Barboza, C. A. and Muniz Vazquez, P. A. and Carey, D. M. and Arratia-Perez, R.}, + Date-Added = {2012-11-27 20:06:54 +0000}, + Date-Modified = {2012-11-27 20:08:16 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {20}, + Pages = {3434--3438}, + Title = {A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene}, + Volume = {112}, + Year = {2012}} + +@article{Miu07, + Author = {Miura, M. and Aoki, Y. and Champagne, B.}, + Date-Added = {2012-11-27 15:02:16 +0000}, + Date-Modified = {2012-11-27 15:02:45 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084103}, + Title = {Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene}, + Volume = {127}, + Year = {2007}} + +@article{NAMD, + Author = {Phillips, J. C. and Braun, R. and Wang, W. and Gumbart, J. and Tajkhorshid, E. and Villa, E. and Chipot, C. and Skeel, R.D. and Kal\'e, L. and Schulten, K.}, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Journal = JCC, + Pages = {1781--1802}, + Title = {Scalable molecular dynamics with NAMD}, + Volume = {26}, + Year = {2005}} + +@misc{ParaChem, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Note = {https://www.paramchem.org}} + +@article{Man12, + Author = {Mangiatordi, G.F. and Bremond, E. and Adamo, C.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:37 +0000}, + Issue = {9}, + Journal = JCTC, + Pages = {3082--3088}, + Title = {DFT and proton transfer reactions: a benchmark study on structure and kinetics}, + Volume = {8}, + Year = {2012}} + +@article{Nac12, + Author = {Nachimuthu, S. and Gao, J. and Truhlar, D.G.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:32 +0000}, + Issue = {9}, + Journal = CP, + Pages = {3082--3088}, + Title = {A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries}, + Volume = {8}, + Year = {2012}} + +@article{Jur06, + Author = {Jure{\v{c}}ka, P. and {\v{S}}poner, J. and {\v{C}}ern{\`y}, J. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:53 +0000}, + Journal = PCCP, + Number = {17}, + Pages = {1985--1993}, + Title = {Benchmark database of accurate (MP2 and CCSD (T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs}, + Volume = {8}, + Year = {2006}} + +@article{Pod10, + Author = {Podeszwa, R. and Patkowski, K. and Szalewicz, K.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:48 +0000}, + Journal = PCCP, + Number = {23}, + Pages = {5974--5979}, + Title = {Improved interaction energy benchmarks for dimers of biological relevance}, + Volume = {12}, + Year = {2010}} + +@article{Rez11, + Author = {Rezac, J. and Riley, K.E. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:43 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2427--2438}, + Title = {S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures}, + Volume = {7}, + Year = {2011}} + +@article{Tak10, + Author = {Takatani, T. and Hohenstein, E.G. and Malagoli, M. and Marshall, M.S. and Sherrill, C.D.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:39 +0000}, + Journal = JCP, + Pages = {144104}, + Title = {Basis set consistent revision of the S22 test set of noncovalent interaction energies}, + Volume = {132}, + Year = {2010}} + +@article{Cur00, + Author = {Curtiss, L.A. and Raghavachari, K. and Redfern, P.C. and Pople, J.A.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:58 +0000}, + Journal = JCP, + Pages = {7374--7383}, + Title = {Assessment of Gaussian-3 and density functional theories for a larger experimental test set}, + Volume = {112}, + Year = {2000}} + +@article{Cur05b, + Author = {Curtiss, L.A. and Redfern, P.C. and Raghavachari, K.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:49 +0000}, + Journal = JCP, + Pages = {124107}, + Title = {Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies}, + Volume = {123}, + Year = {2005}} + +@article{Zha11c, + Author = {Zhang, I.Y. and Xu, X. and Jung, Y. and Goddard III, W.A.}, + Date-Added = {2012-11-22 13:59:41 +0000}, + Date-Modified = {2012-11-22 13:59:52 +0000}, + Journal = PNAS, + Number = {50}, + Pages = {19896--19900}, + Title = {A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz}, + Volume = {108}, + Year = {2011}} + +@article{Bec05a, + Author = {Becke, A.D. and Johnson, E.R.}, + Date-Added = {2012-11-22 13:58:17 +0000}, + Date-Modified = {2012-11-22 13:58:46 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {Exchange-hole dipole moment and the dispersion interaction}, + Volume = {122}, + Year = {2005}} + +@article{Pro12a, + Author = {Proynov, E. and Liu, F. and Shao, Y. and Kong, J.}, + Date-Added = {2012-11-22 13:57:50 +0000}, + Date-Modified = {2012-11-22 14:45:15 +0000}, + Journal = JCP, + Pages = {034102}, + Title = {Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation}, + Volume = {136}, + Year = {2012}} + +@article{Pev11a, + Author = {Peverati, R. and Zhao, Y. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:29 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {1991--1997}, + Title = {Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance}, + Volume = {2}, + Year = {2011}} + +@article{Pev11b, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2018-03-20 12:29:04 +0000}, + Journal = JCP, + Number = {19}, + Pages = {191102}, + Title = {A Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry}, + Volume = {135}, + Year = {2011}} + +@article{Pev11c, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:39 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {21}, + Pages = {2810--2817}, + Title = {Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation}, + Volume = {2}, + Year = {2011}} + +@article{Pev11d, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:34 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--}, + Volume = {3}, + Year = {2012}} + +@article{Nep12, + Author = {Nepomnyashchii, A. B. and Bard, A. J.}, + Date-Added = {2012-11-22 07:58:19 +0000}, + Date-Modified = {2012-11-22 07:59:32 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1844--1853}, + Title = {Eletrochrmistry and Electrogenerated Chemiluminescence of BODIPY Dyes}, + Volume = {45}, + Year = {2012}} + +@article{Moh12, + Author = {Mohajeri, A. and Alipour, M.}, + Date-Added = {2012-11-21 14:43:42 +0000}, + Date-Modified = {2012-11-21 14:44:26 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1149--1157}, + Title = {Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set}, + Volume = {131}, + Year = {2012}} + +@article{Upp12b, + Author = {Uppsten, M. and Durbeej, B.}, + Date-Added = {2012-11-19 19:06:21 +0000}, + Date-Modified = {2012-11-19 19:07:38 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1892--1901}, + Title = {Quantum Chemical Comparison of Vertical, Adiabatic, and 0-0 Excitation Energies The PYP and GFP chromophores}, + Volume = {33}, + Year = {2012}} + +@article{Hen08, + Author = {Henderson, T. M. and Izmaylov, A. F and Scuseria, G. E. and Savin, A.}, + Date-Added = {2012-11-19 14:31:39 +0000}, + Date-Modified = {2012-11-19 14:32:38 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1254--1262}, + Title = {Assessment of a Middle-Range Hybrid Functional}, + Volume = {4}, + Year = {2008}} + +@article{Ada13a, + Author = {Adamo, C. and Jacquemin, D.}, + Date-Added = {2012-11-19 13:54:01 +0000}, + Date-Modified = {2013-01-16 13:05:34 +0000}, + Journal = {Chem. Soc. Rev.}, + Pages = {845-856}, + Title = {The calculations of excited-state properties with Time-Dependent Density Functional Theory}, + Volume = {42}, + Year = {2013}} + +@article{Niu09b, + Author = {S. L. Niu and G. Ulrich and R. Ziessel and A. Kiss and P. Renard and A. Romieu}, + Date-Added = {2012-11-14 12:57:35 +0000}, + Date-Modified = {2012-11-14 12:57:46 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {10}, + Pages = {2049--2052}, + Title = {Water-Soluble BODIPY Derivatives}, + Volume = {11}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae10, + Author = {A. Haefele and C. Zedde and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:56:52 +0000}, + Date-Modified = {2012-11-14 12:57:03 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {8}, + Pages = {1672--1675}, + Title = {Boron Asymmetry in a BODIPY Derivative}, + Volume = {12}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Har06, + Author = {A. Harriman and J. P. Rostron and Michele Cesario and Gilles Ulrich and Raymond Ziessel}, + Date-Added = {2012-11-14 12:55:50 +0000}, + Date-Modified = {2012-11-14 12:56:00 +0000}, + Journal = {J. Phys. Chem. A}, + Keywords = {BODIPY}, + Pages = {7994--8002}, + Title = {Electron Transfer in Self-Assembled Orthogonal Structures}, + Volume = {110}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@article{Ulr04, + Author = {G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:54:22 +0000}, + Date-Modified = {2012-11-14 12:55:08 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2070--2083}, + Title = {Convenient and Efficient Synthesis of Functionalized Oligopyridine Ligands Bearing Accessory Pyrromethene-BF2 Fluorophores}, + Volume = {69}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Har09, + Author = {A. Harriman and L. J. Mallon and K. J. Elliot and A. Haefele and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:53:03 +0000}, + Date-Modified = {2012-11-14 12:53:14 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {13375-13386}, + Title = {Length Dependence for Intramolecular Energy Transfer in Three- and Four-Color Donor-Spacer-Acceptor Arrays}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Goz06, + Author = {C. Goze and G. Ulrich and L. J. Mallon and B. D. Allen and A. Harriman and R. Ziessel}, + Date-Added = {2012-11-14 12:52:16 +0000}, + Date-Modified = {2012-11-14 12:52:31 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Number = {31}, + Pages = {10231--10239}, + Title = {Synthesis and Photophysical Properties of Borondipyrromethene Dyes Bearing Aryl Substituents at the Boron Center}, + Volume = {128}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@article{Gal05, + Author = {M. Galletta and S. Campagna and M. Quesada and G. Ulrichb and R. Ziessel}, + Date-Added = {2012-11-14 12:50:56 +0000}, + Date-Modified = {2012-11-14 12:51:01 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {4222-4224}, + Title = {The elusive phosphorescence of pyrromethene--BF2 dyes revealed in new multicomponent species containing Ru(II)--terpyridine subunits}, + Year = {2005}, + Bdsk-File-1 = {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}} + +@article{Niu09, + Author = {S. Niu and G. Ulrich and P. Retailleau and J. Harrowfield and R. Ziessel}, + Date-Added = {2012-11-14 12:40:34 +0000}, + Date-Modified = {2012-12-13 16:25:39 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3840--3844}, + Title = {New insights into the solubilization of Bodipy dyes}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae08, + Author = {A. Haefele and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-14 12:38:31 +0000}, + Date-Modified = {2012-12-13 16:25:24 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3716--3721}, + Title = {Synthesis of multi-branched dipyrromethene dyes with soluble diethynylphenyl links}, + Volume = {49}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Buy09, + Author = {Buyukcakir, O. and Bozdemir, O. A. and Kolemen, S. and Erbas, S. and Akkaya, E. U.}, + Date-Added = {2012-11-12 14:06:27 +0000}, + Date-Modified = {2012-11-12 14:07:45 +0000}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {4644--4647}, + Title = {TretrastytiBodipy Dyes: Convenient Synthesis and Characterization of Elusive Near Ir Fluorophores}, + Volume = {11}, + Year = {2009}} + +@article{Shi12b, + Author = {W. Shi and P. Lo A. Singh and I. Ledoux-Rak and Dennis K.P. Ng}, + Date-Added = {2012-11-12 14:03:56 +0000}, + Date-Modified = {2012-11-12 14:04:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {BODIPY}, + Pages = {8712--8718}, + Title = {Synthesis and second-order nonlinear optical properties of push-pull BODIPY derivatives}, + Volume = {68}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Ara11b, + Author = {J. F. Araneda and W. E. Piers and B. Heyne and M. Parvez and R. Mcdonald}, + Date-Added = {2012-11-12 14:01:45 +0000}, + Date-Modified = {2012-11-12 14:01:56 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {12214--12217}, + Title = {High stokes Shift anilido-Pyridine Boron Difluoride Dyes}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Ike09, + Author = {C. Ikeda and T. Maruyama and T. Nabeshima}, + Date-Added = {2012-11-12 14:00:39 +0000}, + Date-Modified = {2012-12-13 16:25:28 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3349--3351}, + Title = {Convenient and highly efficient synthesis of boron-dipyrrins bearing an arylboronate center}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9ib2RpcHktMjIucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DWJvZGlweS0yMi5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOmJvZGlweS0yMi5wZGYAAA4AHAANAGIAbwBkAGkAcAB5AC0AMgAyAC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvYm9kaXB5LTIyLnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Yak10, + Author = {V. P. Yakubovskyi and M. P. Shandura and Y. P. Kovtun}, + Date-Added = {2012-11-12 13:59:53 +0000}, + Date-Modified = {2012-12-13 16:30:42 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {17-21}, + Title = {Boradipyrromethenecyanines Derived From Conformationally Restricted Nuclei}, + Volume = {87}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Wu08, + Author = {Wu, L. and Burgess, K.}, + Date-Added = {2012-11-12 13:54:01 +0000}, + Date-Modified = {2012-12-13 16:29:45 +0000}, + Journal = {Chem. Commun.}, + Pages = {4933--4935}, + Title = {A new synthesis of symmetric boraindacene (BODIPY) dyes}, + Year = {2008}} + +@article{Ulr12, + Author = {Ulrich, G. and Ziessel, R. and Haefele, A.}, + Date-Added = {2012-11-12 11:51:37 +0000}, + Date-Modified = {2012-11-12 11:52:33 +0000}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {4298--4311}, + Title = {A General Synthetic Route to 3,5-Substituted Boron Dipyrromethenes: Applications and Properties}, + Volume = {77}, + Year = {2012}} + +@article{Jia12, + Author = {Jiang, X. D. and Gao, R. and Yue, Y. and Sun, G. T. and Zhao, W.}, + Date-Added = {2012-11-12 09:30:57 +0000}, + Date-Modified = {2012-12-13 16:28:12 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {6861--6865}, + Title = {A NIR BODIPY dye bearing 3,4,4a-trihydroxanthene moieties}, + Volume = {10}, + Year = {2012}} + +@article{Wu12, + Abstract = { We investigate the excited-state decay processes for the 3-(2-cyano-2- phenylethenyl-Z)-NH-indole (CPEI) in the solid phase through combined quantum mechanics and molecular mechanics (QM/MM) and vibration correlation formalisms for radiative and nonradiative decay rates, coupled with time-dependent density functional theory (TDDFT). By comparing the isolated CPEI molecule and the molecule-in-cluster, we show that the molecular packing through intermolecular hydrogen-bonding interactions can hinder the excited-state nonradiative decay and thus enhance the fluorescence efficiency in the solid phase. Aggregation effect is shown to block the nonradiative decay process through hindering the low-frequency vibration motions. The fluorescence quantum yields for both isolated molecule and aggregation are predicted to be insensitive to temperature due to the hydrogen-bonding nature, and their values at room temperature are consistent with the experiment. }, + Author = {Wu, Qunyan and Peng, Qian and Niu, Yingli and Gao, Xing and Shuai, Zhigang}, + Date-Added = {2012-11-11 11:17:33 +0000}, + Date-Modified = {2012-11-11 11:17:33 +0000}, + Doi = {10.1021/jp3002367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3002367}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3881-3888}, + Title = {Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3002367}} + +@article{San10, + Author = {Roel S. Sanchez-Carrera and M. Carmen Ruiz Delgado and Cristina Capel Ferron and Reyes Malave Osuna and Victor Hernandez and Juan T. Lopez Navarrete and Alan Aspuru-Guzik}, + Date-Added = {2012-11-11 11:12:41 +0000}, + Date-Modified = {2012-11-11 11:14:50 +0000}, + Journal = {Org. Elec.}, + Number = {10}, + Pages = {1701--1712}, + Title = {Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study}, + Volume = {11}, + Year = {2010}} + +@article{And08b, + Author = {Andrzejak, M. and Pawlikowski, M. T.}, + Date-Added = {2012-11-11 11:08:12 +0000}, + Date-Modified = {2012-11-11 11:09:27 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13737-13744}, + Title = {Vibronic effects in the 1(1)B(u)(1(1)B(2)) excited singlet states of oligothiophenes. fluorescence study of the 1(1)A(g)(1(1)A(1)) <-- 1(1)B(u)(1(1)B(2)) transition in terms of DFT, TDDFT, and CASSCF methods.}, + Volume = {112}, + Year = {2008}} + +@article{Ekm08, + Author = {Ekmekci, Z. and Yilmaz, M. Deniz and Akkaya, Engin U.}, + Date-Added = {2012-11-09 07:27:06 +0000}, + Date-Modified = {2012-11-09 07:28:17 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {461--464}, + Title = {A Monostryryl-boradiazaindacene (BODIPY) Derivative as Colorimetric and Fluorescence Probe for Cyanide Ions}, + Volume = {10}, + Year = {2008}} + +@article{Yin12b, + Author = {Z. Yin and A. Y. Tam and K. Wong and C. Tao and B. Li and C. Poon and L. Wua and V. Yam}, + Date-Added = {2012-11-06 08:45:52 +0000}, + Date-Modified = {2012-12-04 07:03:53 +0000}, + Journal = {Dalton Trans.}, + Keywords = {BODIPY}, + Pages = {11340--11350}, + Title = {Functionalized BODIPY with various sensory units - a versatile colorimetric and luminescent probe for pH and ions}, + Volume = {41}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAWQXJjaGl2ZS9Cb2RpcHktTjExLnBkZk8RAVIAAAAAAVIAAgAACFVTQiBESVNLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////w5Cb2RpcHktTjExLnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAFBERiBDQVJPAAEAAwAACgJJUwAAAAAAAAAAAAAAAAAHQXJjaGl2ZQAAAgA0LzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6QXJjaGl2ZTpCb2RpcHktTjExLnBkZgAOAB4ADgBCAG8AZABpAHAAeQAtAE4AMQAxAC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIi9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LU4xMS5wZGYAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkAD0AAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkw==}} + +@article{Boe11, + Author = {N. Boens and W. Qin and M. Baruah and W. M. De Borggraeve and A. Filarowski and N. Smisdom and M. Ameloot and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-11-06 08:10:56 +0000}, + Date-Modified = {2016-10-08 17:30:34 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {10924--10934}, + Title = {Rational Design, Synthesis, and Spectroscopic and Photophysical Properties of a Visible-Light-Excitable, Ratiometric, Fluorescent Near-Neutral pH Indicator Based on BODIPY}, + Volume = {17}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMjgucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0yOC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0yOC5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMgA4AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTI4LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Ben12, + Author = {A. C. Benniston and S. Clift and J. Hagon and H. Lemmetyinen and N. V. Tkachenko and W. Clegg and R. W. Harrington}, + Date-Added = {2012-11-05 19:46:15 +0000}, + Date-Modified = {2012-11-05 19:46:28 +0000}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {3672--3681}, + Title = {Effect on Charge Transfer and Charge Recombination by Insertion of a Naphthalene-Based Bridge in Molecular Dyads Based on Borondipyrromethene (Bodipy)}, + Volume = {13}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Niu11b, + Author = {S. Niu and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-05 14:49:50 +0000}, + Date-Modified = {2012-12-13 16:29:26 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {19}, + Pages = {4996-4999}, + Title = {Regioselective Synthesis of 5-Monostyryl and 2-Teracyanobutadiene BODOPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@misc{zzz-BO-3, + Date-Added = {2012-10-31 15:23:00 +0100}, + Date-Modified = {2012-12-11 08:02:06 +0000}, + Note = {To reduce the computational load, we use NH$_4^+$ instead of tetrabutylammonium as in the experiment.}} + +@article{Den08, + Author = {Deniz, E. and Isbasar, G. C. and Bozdemir, O. A. and Yildirim, L. T. and Siemiarczuck, A. and Akkaya, E. U.}, + Date-Added = {2012-10-23 13:47:38 +0200}, + Date-Modified = {2012-10-23 13:49:03 +0200}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3401--3403}, + Title = {Bidorection Switching of Near IR emitting Boradiazaindacene Fluorophores}, + Volume = {10}, + Year = {2008}} + +@article{Cos05, + Author = {A. Coskun and E. Deniz and E. U. Akkaya}, + Date-Added = {2012-10-23 13:46:46 +0200}, + Date-Modified = {2012-10-24 09:22:12 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {23}, + Pages = {5187--5189}, + Title = {Effective PET and ICT Switching of Boradiazaindacene Emission: A Unimolecular, Emission-Mode, Molecular Half-Subtractor with Reconfigurable Logic Gates}, + Volume = {7}, + Year = {2005}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@article{Kow10, + Author = {T. Kowada and S. Yamaguchi and K. Ohe}, + Date-Added = {2012-10-23 13:18:46 +0200}, + Date-Modified = {2012-10-23 13:18:54 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Number = {2}, + Pages = {296-299}, + Read = {0}, + Title = {Highly fluorescent BODIPY dyes modulated with spirofluorene moieties}, + Volume = {12}, + Year = {2010}} + +@article{Arr11, + Author = {I. J. Arroyo and R. Hu and B. Z. Tang and F. I. Lopez and E. Pena-Cabrera}, + Date-Added = {2012-10-23 13:13:59 +0200}, + Date-Modified = {2012-11-05 21:01:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {experimental}, + Pages = {7244-7250}, + Read = {1}, + Title = {8-Alkenylborondipyrromethene dyes. General synthesis, optical properties, and preliminary study of their reactivity}, + Volume = {67}, + Year = {2011}} + +@article{Hay12, + Author = {Y. Hayashi and N. Obata and M. Tamaru and S. Yamaguchi and Y. Matsuo and A. Saeki and S. Seki and Y. Kureishi and S. Saito and S. Yamaguchi and H. Shinokubo}, + Date-Added = {2012-10-22 16:14:50 +0200}, + Date-Modified = {2012-10-22 16:14:50 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {3}, + Pages = {866--869}, + Title = {Facile Synthesis of Biphenyl-Fused BODIPY and Its Property}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Pop12, + Author = {Popere, B. C. and Della Pelle, A. M. and Poe, A. and Balaji, G. and Thayumanavan, S.}, + Date-Added = {2012-10-17 09:11:36 +0200}, + Date-Modified = {2012-10-17 09:12:23 +0200}, + Journal = {Chem. Sci.}, + Pages = {3093--3102}, + Title = {Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers}, + Volume = {3}, + Year = {2012}} + +@article{Zha12c, + Author = {X. Zhang and Y. Xu and P. Guo and X. Qian}, + Date-Added = {2012-10-17 08:27:32 +0200}, + Date-Modified = {2012-10-17 08:27:44 +0200}, + Journal = {New J. Chem.}, + Keywords = {BODIPY}, + Pages = {1621-1625}, + Title = {A dual channel chemodosimeter for Hg2+ and Ag+ using a 1, 3-dithiane modified BODIPY}, + Volume = {36}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Oso12, + Author = {C. A.Osorio-Mart{\'\i}nez and A. Ur{\'\i}as-Benavides and C.F.A. Go{\'m}ez-Dura{\'n} and J. Ba{\~n}uelos and I. Esnal and I.L. Arbeloa and E.Pe{\~n}a-Cabrera}, + Date-Added = {2012-10-17 08:19:19 +0200}, + Date-Modified = {2012-10-17 08:19:25 +0200}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {12}, + Pages = {5434--5438}, + Title = {8-AminoBODIPYs: Cyanines or Hemicyanines? The Effect of the Coplanarity of the Amino Group on Their Optical Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Sev12, + Abstract = {Quantum chemistry has become an invaluable tool for studying the electronic excitation phenomena underlying many important chemical{,} biological{,} and technological processes. Here{,} we review quantum-chemical approaches for modeling such phenomena. In particular{,} embedding methods can be particularly useful for treating localized excitations in complex chemical systems. These split the total system into a number of interacting subsystems. The electronic excitations processes occurring in the subsystem of interest are then treated with high accuracy{,} while its environment is taken into account in a more approximate way. In this review{,} we use a formulation based on the formally exact frozen-density embedding theory as our starting point. This provides a common framework for discussing the different embedding approaches that are currently available. Moreover{,} it also forms the basis of emerging methods that allow for a seamless coupling of density-functional theory and wavefunction based approaches{,} both for ground and excited states. These provide new possibilities for studying electronic excitations in large systems with predictive quantum-chemical methods.}, + Author = {Severo Pereira Gomes, Andre and Jacob, Christoph R.}, + Date-Added = {2012-10-16 08:51:41 +0200}, + Date-Modified = {2012-10-16 08:51:57 +0200}, + Doi = {10.1039/C2PC90007F}, + Issue = {0}, + Journal = {Annu. Rep. Prog. Chem.{,} Sect. C: Phys. Chem.}, + Pages = {222-277}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems}, + Url = {http://dx.doi.org/10.1039/C2PC90007F}, + Volume = {108}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2PC90007F}} + +@article{Ros04, + Author = {Rosa, A. and Riccardi, D. and Gritsenko, O. V. and Baerends, E. J.}, + Date-Added = {2012-10-16 08:45:28 +0200}, + Date-Modified = {2012-10-16 08:46:00 +0200}, + Journal = {Struct. Bonding}, + Pages = {49--116}, + Volume = {112}, + Year = {2004}} + +@article{Won09b, + Author = {Wong, B. M. and Piacenza, M. and Della Sala, F.}, + Date-Added = {2012-10-16 08:30:25 +0200}, + Date-Modified = {2012-11-27 09:32:05 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4498--4508}, + Title = {Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected Absorption and fluorescence properties of oligothiophene biomarkersfrom long-range-corrected time-dependent density functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Ste09b, + Author = {Stein, T. and Kronik, L. and Baer, R.}, + Date-Added = {2012-10-16 08:27:33 +0200}, + Date-Modified = {2013-11-25 12:34:20 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244119}, + Title = {Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles}, + Volume = {131}, + Year = {2009}} + +@article{Yu12b, + Author = {C. Yu and Y. Xu and L. Jiao and J. Zhou and Z. Wang and E. Hao}, + Date-Added = {2012-10-11 16:21:39 +0200}, + Date-Modified = {2016-10-08 17:30:24 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {6437--6442}, + Title = {Isoindole-BODIPY dyes as red to Near-Infrared Fluorophores}, + Volume = {18}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMjQucGRmTxEBygAAAAABygACAAAMTWFjaW50b3NoIEhEAAAAAAAAAAAAAAAAAAAAyrWpOEgrAAAAKvW2DUJvZGlweS0yNC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAq9cvMNuNWUERGIENBUk8AAQADAAAJIAAAAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAAQAAgAAMq1jRgAAAARAAgAAMw2xzYAAAABABgAKvW2ACr1swAq9gYABR+dAAUe/wAAwCMAAgBXTWFjaW50b3NoIEhEOlVzZXJzOgBzaXdhcmNoaWJhbmk6AERlc2t0b3A6AGNsjiBVU0IgOgBCaWIgQk9ESVBZOgBBcmNoaXZlOgBCb2RpcHktMjQucGRmAAAOABwADQBCAG8AZABpAHAAeQAtADIANAAuAHAAZABmAA8AGgAMAE0AYQBjAGkAbgB0AG8AcwBoACAASABEABIARlVzZXJzL3Npd2FyY2hpYmFuaS9EZXNrdG9wL2NsZcyBIFVTQiAvQmliIEJPRElQWS9BcmNoaXZlL0JvZGlweS0yNC5wZGYAEwABLwAAFQACABP//wAAAAgADQAaACQAPAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAIK}} + +@article{Lee11b, + Author = {V. Leen and T. Leemans and N.Boens and W. Dehaen}, + Date-Added = {2012-10-11 16:10:46 +0200}, + Date-Modified = {2012-10-11 16:11:14 +0200}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {4386--4396}, + Title = {2- and 3-Monohalogenated BODIPY Dyes and Their Functionalized Analogues: Synthesis and Spectroscopy}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Niu11, + Author = {Niu, S. and Ulrich, G. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-11 15:55:42 +0200}, + Date-Modified = {2012-12-13 16:26:09 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {4848--4853}, + Title = {BODIPY-bridged push-pull chromophores: optical and electrochemical properties}, + Volume = {52}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Upp12, + Author = {T. Uppal and X. Hu and F. R. Fronczek and S. Maschek and P. Bobadova-Parvanova and M. G. H. Vicente}, + Date-Added = {2012-10-11 15:31:50 +0200}, + Date-Modified = {2016-10-08 17:30:46 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {3893--3905}, + Title = {Synthesis, Computational Modeling and Properties of Benzo-Appended BODIPYs}, + Volume = {18}, + Year = {2012}} + +@article{Roh06, + Author = {T. Rohand and M. Baruah and W. Qin and N. Boens and W. Dehaen}, + Date-Added = {2012-10-11 14:50:52 +0200}, + Date-Modified = {2012-10-11 14:51:01 +0200}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {266-268}, + Title = {Functionalisation of fluorescent BODIPY dyes by nucleophilic substitution}, + Year = {2006}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMzMucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0zMy5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0zMy5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMwAzAC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTMzLnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@misc{zzz-BO-1, + Date-Added = {2012-10-11 14:37:16 +0200}, + Date-Modified = {2012-10-11 14:38:45 +0200}, + Note = {Experimental values: \cite{Kha12c}}} + +@article{Sch09b, + Author = {A. Schmitt and B. Hinkeldey and M. Wild and G. Jung}, + Date-Added = {2012-10-11 09:37:57 +0200}, + Date-Modified = {2014-05-05 16:26:03 +0000}, + Journal = {J. Fluores.}, + Keywords = {experimental}, + Pages = {755--758}, + Read = {1}, + Title = {Synthesis of the Core Compound of the Bodipy Dye Class: 4,4'-Bora-(3a,4a)-Diaza-s-Indacene}, + Volume = {19}, + Year = {2009}} + +@article{Li12, + Author = {Q. Li and Y. Yue and Y. Guo and S. Shao}, + Date-Added = {2012-10-11 09:03:11 +0200}, + Date-Modified = {2012-10-11 09:04:04 +0200}, + Journal = {Sens. Actua. B}, + Keywords = {BODIPY}, + Pages = {797--801}, + Title = {Fluoride anions triggered ``OFF--ON'' fluorescent sensor for hydrogen sulfate anions based on a BODIPY scaffold that works as a molecular keypad lock}, + Volume = {173}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Zha08f, + Author = {X. Zhang and Y. Xiao and X. Qian}, + Date-Added = {2012-10-11 08:41:51 +0200}, + Date-Modified = {2012-10-11 08:42:11 +0200}, + Journal = {Org. Lett.}, + Keywords = {new-BODIPY}, + Number = {1}, + Pages = {29--32}, + Title = {Highly efficient energy transfer in the light harvesting system composed of three kinds of boron-diprromethene derivatives}, + Volume = {10}, + Year = {2008}} + +@article{Bur10, + Author = {T. Bura and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-11 08:41:32 +0200}, + Date-Modified = {2012-10-11 08:41:40 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {new-BODIPY}, + Pages = {6659--6663}, + Title = {Efficient synthesis of panchromatic dyes for energy concentration}, + Volume = {49}, + Year = {2010}} + +@article{Dir09, + Author = {S. Diring and F. Puntoriero and F. Nastasi and S. Campagna and R. Ziessel}, + Date-Added = {2012-10-11 08:41:13 +0200}, + Date-Modified = {2012-10-11 08:41:22 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {new-BODIPY}, + Pages = {6108--6110}, + Title = {Star-shaped multichromophoric arrays from bodipy dyes grafted on truxene core}, + Volume = {131}, + Year = {2009}} + +@article{Bar09, + Author = {G. Barin and M. D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-10-11 08:40:51 +0200}, + Date-Modified = {2012-12-13 16:25:20 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {new-BODIPY}, + Pages = {1738--1740}, + Title = {Boradiazaindacene (BODIPY)-Based Building bolks for the construction of energy transfer cassettes}, + Volume = {50}, + Year = {2009}} + +@article{Fan12, + Author = {J. Fan and X. Liu and M. Hu and H. Zhu and F. Song and X. Peng}, + Date-Added = {2012-10-11 08:09:08 +0200}, + Date-Modified = {2012-10-11 08:09:28 +0200}, + Journal = {Anal. Chim. Acta}, + Keywords = {BODIPY}, + Pages = {107--113}, + Title = {Development of an oxidative dehydrogenation-based fluorescent probe for Cu2+ and its biological imaging in living cells}, + Volume = {735}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Yin12, + Author = {S. Yin and W. Yuan and J. Huang and D. Xie and B. Liu and K. Jiang and H. Qiu}, + Date-Added = {2012-10-11 08:07:42 +0200}, + Date-Modified = {2012-10-11 08:07:57 +0200}, + Journal = {SpectroChim. Acta A.}, + Keywords = {BODIPY}, + Pages = {82--88}, + Title = {A BODIPY derivative as a colorimetric, near-infrared and turn-on chemosensor for Cu2+}, + Volume = {96}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12c, + Author = {T. K. Khan and M. Ravikanth}, + Date-Added = {2012-10-11 08:06:24 +0200}, + Date-Modified = {2012-10-11 08:06:37 +0200}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {89-95}, + Title = {3-(Pyridine-4-thione)BODIPY as a chemodosimeter for detection of Hg(II) ions}, + Volume = {95}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Mul09, + Author = {S. Mula and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-11 08:00:22 +0200}, + Date-Modified = {2012-12-13 16:25:35 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {6383--6388}, + Read = {1}, + Title = {Dual Bodipy fluorophores linked by polyethyleneglycol spacers}, + Volume = {50}, + Year = {2009}} + +@article{Bur11c, + Author = {T. Bura and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-10 15:51:50 +0200}, + Date-Modified = {2015-11-01 15:20:18 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {4}, + Pages = {1109-1117}, + Title = {HIghly Substituted Bodipy Dyes with Spectroscopic Features Sensitive ti the Environment}, + Volume = {76}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Hay11, + Author = {Y. Hayashi and S. Yamaguchi and W. Young Cha and D. Kim and H. Shinokubo}, + Date-Added = {2012-10-10 11:24:25 +0200}, + Date-Modified = {2012-10-22 16:16:16 +0200}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {2992--2995}, + Title = {Synthesis of Directly Connected BODIPY Oligomers through Suzuki-Miyaura Coupling}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Rih11, + Author = {S. Rihn and M. Erdem and A. D. Nicola and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-10 10:02:20 +0200}, + Date-Modified = {2012-10-10 10:02:33 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {8}, + Pages = {1916-1919}, + Title = {Phenyliodine(III) Bis(trifluoroacetate) (PIFA)-Promoted Synthesis of Bodipy Dimers Displaying Unusual Redox Properties}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Poi12, + Author = {Poirel, A. and De Nicola, A. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-10 09:52:31 +0200}, + Date-Modified = {2017-02-17 09:57:36 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {17}, + Pages = {7512--7525}, + Title = {Oxidative Coupling of 1,7,8-Unsubstituted BODIPYs: Synthesis and Electrochemical and Spectroscopic Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Awu11, + Author = {S. G. Awuah and J. Polreis and V. Biradar and Y. You}, + Date-Added = {2012-10-08 10:13:20 +0200}, + Date-Modified = {2012-10-08 10:13:30 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Pages = {3884--3887}, + Title = {Singlet Oxygen Generation by Novel NIR BODIPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Laz11, + Author = {T. Lazarides and T. M. McCormick and K. C. Wilson and S. Lee and D. W. McCamant and R. Eisenberg}, + Date-Added = {2012-10-08 10:13:01 +0200}, + Date-Modified = {2012-10-08 10:13:09 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {350--364}, + Title = {Sensitizing the Sensitizer: The Synthesis and Photophysical Study of Bodipy-Pt(II)(diimine)(dithiolate) Conjugates}, + Volume = {133}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxARTmV3L2phMTA3MDM2Ni5wZGZPEQFEAAAAAAFEAAIAAAhVU0IgRElTSwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQkQAAf////8NamExMDcwMzY2LnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA/////wAAAAAAAAAAAAAAAAABAAMAAAoCSVMAAAAAAAAAAAAAAAAAA05ldwAAAgAvLzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6TmV3OmphMTA3MDM2Ni5wZGYAAA4AHAANAGoAYQAxADAANwAwADMANgA2AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAHS9CaWIgQk9ESVBZL05ldy9qYTEwNzAzNjYucGRmAAATABEvVm9sdW1lcy9VU0IgRElTSwD//wAAAAgADQAaACQAOAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAGA}} + +@article{Jag11, + Author = {K.K. Jagtap and D.K. Maity and A.K. Ray and K. Dasgupta and S.K. Ghosh}, + Date-Added = {2012-10-08 10:10:47 +0200}, + Date-Modified = {2012-12-13 16:28:56 +0000}, + Journal = {Appl. Phys. B}, + Keywords = {BODIPY}, + Pages = {917--924}, + Title = {High efficiency dye laser with low fluorescence yield pyrromethene dyes: experimental and theoretical studies}, + Volume = {103}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Guo11, + Author = {H. Guo and Y. Jing and X. Yuan and S. Ji and J. Zhao and X. Lib and Y. Kan}, + Date-Added = {2012-10-08 10:09:46 +0200}, + Date-Modified = {2012-12-13 16:28:08 +0000}, + Journal = {Org. Biomol. Chem.}, + Keywords = {BODIPY}, + Pages = {3844--3853}, + Title = {Highly selective fluorescent OFF--ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits}, + Volume = {9}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Pri04, + Author = {J. B. Prieto and F. L. Arbeloa and V. M. Martınez and T. A. Lopez and I. Lopez Arbeloa}, + Date-Added = {2012-10-08 10:08:25 +0200}, + Date-Modified = {2012-10-08 10:08:32 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {BODIPY}, + Pages = {4247-4253}, + Title = {Structural and spectroscopic characteristics of Pyrromethene 567 laser dye. A theoretical approach}, + Volume = {6}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Yos10, + Author = {J. Yoshino and A. Furuta T. Kambe and H. Itoi and N. Kano and T. Kawashima and Y. Ito and M. Asashima}, + Date-Added = {2012-10-08 09:05:49 +0200}, + Date-Modified = {2012-10-08 09:05:53 +0200}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {5026-5035}, + Title = {Intensely Fluorescent Azobenzenes: Synthesis, Crystal Structures, Effects of Substituents, and Application to Fluorescent Vital Stain}, + Volume = {16}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Cha10d, + Author = {T. Chaudhuria and S. Mulab and S. Chattopadhyay and M. Banerjee}, + Date-Added = {2012-10-08 09:01:51 +0200}, + Date-Modified = {2012-10-08 09:02:06 +0200}, + Journal = {SpectroChim. Acta A}, + Keywords = {BODIPY}, + Pages = {739-744}, + Title = {Photophysical properties of the 8-phenyl analogue of PM567: A theoretical rationalization}, + Volume = {75}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Bak09, + Author = {Bakalova, S. and Mendicuti, F. and Castano, O. and Kaneti, J.}, + Date-Added = {2012-10-08 08:59:40 +0200}, + Date-Modified = {2012-10-08 09:00:23 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {206--210}, + Title = {Design and photophysical properties of a new molecule with a N--B--N linked chromophore}, + Volume = {478}, + Year = {2009}} + +@article{Boe12, + Author = {N. Boens and V. Leen and W. Dehaen and L. Wang and K. Robeyns and W. Qin and X. Tang and D. Beljonne and C. Tonnele and J. M. Paredes and M. J. Ruedas-Rama and A. Orte and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-10-04 10:24:13 +0200}, + Date-Modified = {2012-10-04 10:24:40 +0200}, + Journal = {J. Phys. Chem. A}, + Keywords = {BODIPY}, + Pages = {9621--9631}, + Title = {Visible Absorption and Fluorescence Spectroscopy of Conformationally Constrained, Annulated BODIPY Dyes}, + Volume = {116}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAWQXJjaGl2ZS9Cb2RpcHktTjE0LnBkZk8RAVIAAAAAAVIAAgAACFVTQiBESVNLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////w5Cb2RpcHktTjE0LnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAFBERiBDQVJPAAEAAwAACgJJUwAAAAAAAAAAAAAAAAAHQXJjaGl2ZQAAAgA0LzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6QXJjaGl2ZTpCb2RpcHktTjE0LnBkZgAOAB4ADgBCAG8AZABpAHAAeQAtAE4AMQA0AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIi9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LU4xNC5wZGYAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkAD0AAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkw==}, + Bdsk-File-2 = {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}, + Bdsk-File-3 = {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}} + +@article{Str11, + Author = {A. Stromeck-Faderl and D. Pentlehner and U. Kensy and B. Dick}, + Date-Added = {2012-10-04 10:21:57 +0200}, + Date-Modified = {2012-10-04 10:22:08 +0200}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {1969--1980}, + Title = {High-Resolution Electronic Spectroscopy of the BODIPY Chromophore in Supersonic Beam and Superfluid Helium Droplets}, + Volume = {12}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Gai12, + Author = {L. Gai and H. Lu and B. Zou and G. Lai and Z. Shen and Z. Li}, + Date-Added = {2012-10-04 10:16:44 +0200}, + Date-Modified = {2012-10-04 10:16:58 +0200}, + Journal = {RSC Adv.}, + Keywords = {BODIPY}, + Pages = {8840--8846}, + Title = {Synthesis and spectroscopic properties of bodipy dimers with effective solid-state emission}, + Volume = {2}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Hu12, + Author = {R. Hu and C. F. A. G{\'o}mez-Dur{\'a}n and J. W. Y. Lam and J. L. Belmonte-V{\'a}zquez and C. Deng and S. Chen and R. Ye and E. Pe{\~n}a-Cabrera and Y. Zhong and K. S. Wong and Ben Z. Tang}, + Date-Added = {2012-10-03 20:25:54 +0200}, + Date-Modified = {2012-12-13 16:24:46 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {10099-10101}, + Title = {Synthesis, Solvatochromism, Aggregation-Induced Emission and Cell Imaging of Tetraphenylethene-Containing BODIPY Derivatives with Large Stokes Shift}, + Volume = {48}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12b, + Author = {T. K. Khan and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:54 +0200}, + Date-Modified = {2012-12-13 16:27:24 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {66--73}, + Title = {Synthesis and Photophysical Properties of covalently linked boron dipyrromethene Dyads}, + Volume = {94}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12a, + Author = {T. K. Khan and S. K. Jana and M. Rajeswara Rao and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:21 +0200}, + Date-Modified = {2012-10-03 20:24:28 +0200}, + Journal = {Inorg. Chim. Act.}, + Keywords = {BODIPY}, + Pages = {257-266}, + Title = {Synthesis and electronic properties of meso-furyl boron dipyrromethenes}, + Volume = {383}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMTYucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0xNi5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0xNi5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMQA2AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTE2LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Mul08, + Author = {S. Mula and A. K. Ray and M. Banerjee and T. Chaudhuri and K. Dasgupta and S. Chattopadhyay}, + Date-Added = {2012-10-03 20:23:00 +0200}, + Date-Modified = {2015-11-01 15:20:30 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2146--2154}, + Title = {Design and Development of a new Pyrromethene Dye with Improved Photostability and Lasing Efficiency: Theoretical Rationalization of Photophysical and Photochemical Properties}, + Volume = {73}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Cak11, + Author = {Y. Cakmak and S. Kolemen and S. Duman and Y. Dede and Y. Dolen and B. Kilic and Z. Kostereli and L. T. Yildirim and A. L. Dogan and D. Guc and E. U. Akkaya}, + Date-Added = {2012-10-03 20:19:40 +0200}, + Date-Modified = {2014-11-06 10:01:04 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {11937--11941}, + Title = {Designing Excited States: Theory-Guided Access to Efficient Photosensitizers for Photodynamic Action}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Jin12, + Author = {Jin, J. L. and Li, H. B. and Geng, Y. and Wu, Y. and duan, Y. A. and Su, Z. M.}, + Date-Added = {2012-10-03 17:58:37 +0200}, + Date-Modified = {2012-11-05 19:47:04 +0000}, + Journal = {ChemPhysChem}, + Pages = {3714--3722}, + Title = {Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes}, + Volume = {13}, + Year = {2012}} + +@article{Cal12, + Author = {Calhorda, M. J. and Suresh, C. H. and Gomes, P. T. and Di Paolo, R. E. and Macanita, A. L.}, + Date-Added = {2012-10-03 17:52:27 +0200}, + Date-Modified = {2012-11-05 19:50:35 +0000}, + Journal = {Dalton Trans.}, + Number = {42}, + Pages = {13210--13217}, + Title = {Photophysical properties of iminopyrrolyl boron complexes: A DFT interpretation}, + Volume = {41}, + Year = {2012}} + +@article{Che12, + Author = {Chen, Y. and Zhao, J. and Guo, H. and Xiz, L.}, + Date-Added = {2012-10-03 17:49:49 +0200}, + Date-Modified = {2014-11-07 15:18:35 +0000}, + Journal = {J. Org. Chem.}, + Pages = {2192--2206}, + Title = {Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes}, + Volume = {77}, + Year = {2012}} + +@article{Cas12, + Author = {Casida, M. E. and Huix-Rotllant, M.}, + Date-Added = {2012-09-23 19:43:01 +0200}, + Date-Modified = {2018-03-20 12:21:55 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {287--323}, + Title = {Progress in Time-Dependent Density-Functional Theory}, + Volume = {63}, + Year = {2012}} + +@article{Par08, + Author = {Parandekar, P. V. and Hratchian, H. P. and Raghavachari, K.}, + Date-Added = {2012-09-23 19:41:20 +0200}, + Date-Modified = {2012-09-23 19:41:49 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {145101}, + Volume = {129}, + Year = {2008}} + +@article{Vre00, + Author = {Vreven, T. and Morokuma, K.}, + Date-Added = {2012-09-23 19:40:16 +0200}, + Date-Modified = {2012-09-23 19:40:47 +0200}, + Journal = {J. Comput. Chem.}, + Pages = {1419--1432}, + Volume = {21}, + Year = {2000}} + +@article{Gra02, + Abstract = { The gas-phase basicities (GBs) of nornicotine, nicotine, and model pyrrolidines have been measured by FT-ICR. These experimental GBs are compared with those calculated (for the two sites of protonation in the case of nicotine and nornicotine) at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d,p) level, or those estimated from substituent effects on the GBs of 2-substituted pyrrolidines, 2-substituted N-methylpyrrolidines, and 3-substituted pyridines. It is found that, in contrast to the Nsp3 protonation in water, in the gas phase nornicotine is protonated on the pyridine nitrogen, because the effects of an intramolecular CH···Nsp3 hydrogen bond and of the polarizability of the 3-(pyrrolidin-2-yl) substituent add up on the Nsp2 basicity, while the polarizability effect of the 2-(3-pyridyl) substituent on the Nsp3 basicity is canceled by its field/inductive electron-withdrawing effect. The same structural effects operate on the Nsp3 and Nsp2 basicities of nicotine, but here, the polarizability effect of the methyl group puts the pyrrolidine nitrogen basicity very close to that of pyridine. Consequently, protonated nicotine is a mixture of the Nsp3 and Nsp2 protonated forms. }, + Author = {Graton, J{\'e}r{\^o}me and Berthelot, Michel and Gal, Jean-Fran{\c c}ois and Girard, Sandrine and Laurence, Christian and Lebreton, Jacques and Le Questel, Jean-Yves and Maria, Pierre-Charles and Nau{\v s}, Petr}, + Date-Added = {2012-09-04 13:18:08 +0200}, + Date-Modified = {2012-09-04 13:18:21 +0200}, + Doi = {10.1021/ja017770a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja017770a}, + Journal = {J. Am. Chem. Soc.}, + Number = {35}, + Pages = {10552-10562}, + Title = {Site of Protonation of Nicotine and Nornicotine in the Gas Phase: Pyridine or Pyrrolidine Nitrogen?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Volume = {124}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja017770a}} + +@article{Nak12, + Author = {Nakamura, M. and Tahara, T. and Takahashi, K. and Nagata, T. and Uoyama, H. and Kuzuhara, D. and Mori, S. and Okujima, T. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:41:18 +0200}, + Date-Modified = {2012-09-03 17:42:34 +0200}, + Journal = {Org. Biomol. Chem.}, + Pages = {6840--6849}, + Title = {Ï€-Fused bis-BODIPY as a candidate for NIR dye}, + Volume = {10}, + Year = {2012}} + +@article{Kub11, + Abstract = { A novel fluorescence dye based on pyrazine--boron complexes bearing a β-iminoketone ligand has been synthesized by using a simple two-step reaction. Synthesized complexes exhibited fluorescence in solution (Fmax: 472--604 nm) and in the solid state (Fmax: 496--624 nm). These complexes showed a larger Stokes shift (3690--4900 cm--1) than well-known boron dipyrromethene dyes (400--600 cm--1, in most cases). }, + Author = {Kubota, Yasuhiro and Hara, Hiroshi and Tanaka, Syunki and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2012-09-03 17:16:05 +0200}, + Date-Modified = {2012-09-03 17:16:18 +0200}, + Doi = {10.1021/ol202819w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202819w}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {6544-6547}, + Title = {Synthesis and Fluorescence Properties of Novel Pyrazine--Boron Complexes Bearing a β-Iminoketone Ligand}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202819w}} + +@article{Tom11, + Author = {Tomimori, Y. and Okujima, T. and Yano, T. and Mori, S. and Ono, N. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:09:38 +0200}, + Date-Modified = {2012-09-03 17:10:31 +0200}, + Journal = {Tetrahedron}, + Pages = {3187--3193}, + Title = {Synthesis of p-expanded O-chelated boronedipyrromethene as an NIR dye}, + Volume = {67}, + Year = {2011}} + +@article{Kub10b, + Abstract = { A fluorescent dye, the pyridomethene−BF2 complex, has been synthesized. Although pyridomethenes did not exhibit fluorescence, pyridomethene−BF2 complexes exhibited fluorescence both in solution and in the solid state. The trifluoromethyl-substituted BF2 complex formed a J-aggregate and showed the highest fluorescence quantum yield in the solid state among all pyridomethene−BF2 complexes. }, + Author = {Kubota, Yasuhiro and Tsuzuki, Toshihiro and Funabiki, Kazumasa and Ebihara, Masahiro and Matsui, Masaki}, + Date-Added = {2012-09-03 16:55:44 +0200}, + Date-Modified = {2012-09-03 16:55:58 +0200}, + Doi = {10.1021/ol101612z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol101612z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4010-4013}, + Title = {Synthesis and Fluorescence Properties of a Pyridomethene−BF2 Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol101612z}} + +@article{Zho08b, + Abstract = { Two novel fluorine−boron cored fluorescent complexes were designed and synthesized. These two complexes displayed well-ordered molecular packing, intense fluorescence, and low LUMO levels. The results indicated their potential use as electron-transport materials in electroluminescent (EL) devices. }, + Author = {Zhou, Ying and Xiao, Yi and Li, Dan and Fu, Meiyan and Qian, Xuhong}, + Date-Added = {2012-09-03 16:51:58 +0200}, + Date-Modified = {2012-09-04 09:28:22 +0200}, + Doi = {10.1021/jo702265x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo702265x}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1571-1574}, + Title = {Novel Fluorescent Fluorine−Boron Complexes: Synthesis, Crystal Structure, Photoluminescence, and Electrochemistry Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo702265x}} + +@article{Ume09, + Abstract = {A new series of high-performance fluorophores named Keio Fluors (KFL), which are based on borondipyrromethene (BODIPY), are reported. The KFL dyes cover a wide spectral range from the yellow (547 nm) to the near-infrared (NIR, 738 nm) region, and their emission wavelength could be easily and subtly controlled based on simple molecular modifications only, without losing their optical properties. This ``tailor-made'' synthetic strategy for tuning the emission wavelength enabled the creation of fourteen KFL dyes with well-controlled emission colors (yellow, orange, red, far-red, and NIR). Moreover, these KFL dyes also retain their excellent optical properties, such as spectral bands sharper than quantum dots, high extinction coefficients (140 000--316 000 M−1 cm−1), and high quantum yields (0.56--0.98), without any critical solvent polarity dependent decrease of their brightness. These advantageous characteristics make the KFL dyes potentially useful as new candidates of fluorescent standard dyes to substitute or to complement existing long-wavelength fluorescent dyes, such as cyanines, oxazines, rhodamines, or other BODIPY dyes.}, + Author = {Umezawa, Keitaro and Matsui, Akihiro and Nakamura, Yuki and Citterio, Daniel and Suzuki, Koji}, + Date-Added = {2012-09-03 16:49:03 +0200}, + Date-Modified = {2012-09-03 16:49:12 +0200}, + Doi = {10.1002/chem.200801906}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, dyes/pigments, fluorescent probes, imaging agents}, + Number = {5}, + Pages = {1096--1106}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Vis/NIR Region: Establishment of New ``Tailor-Made'' Multicolor Fluorophores Based on Borondipyrromethene}, + Url = {http://dx.doi.org/10.1002/chem.200801906}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200801906}} + +@article{Jia10, + Abstract = { A series of asymmetrical benzo-fused BODIPY dyes were synthesized from the Sonogashira coupling and nucleophilic substitution reactions on the 3-halogenated benzo-fused BODIPY, generated from readily available 3-halogeno-1-formylisoindoles in a two-step synthetic procedure. This novel BODIPY platform provides an easy path for the linking of BODIPY fluorophore to various desired functionalities as demonstrated in this work. Most of the resulting BODIPY dyes show long-wavelength absorption and fluorescence emission, with good fluorescence quantum yields and long fluorescence lifetimes. }, + Author = {Jiao, Lijuan and Yu, Changjiang and Liu, Mingming and Wu, Yangchun and Cong, Kebing and Meng, Ting and Wang, Yuqing and Hao, Erhong}, + Date-Added = {2012-09-03 16:39:34 +0200}, + Date-Modified = {2012-09-03 16:39:48 +0200}, + Doi = {10.1021/jo101164a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo101164a}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {6035--6038}, + Title = {Synthesis and Functionalization of Asymmetrical Benzo-Fused BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo101164a}} + +@article{Ulr11, + Abstract = { A general method for the synthesis of difluorobora-diisoindolomethene dyes with phenyl, p-anisole, or ethyl-thiophene substituents has been developed. The nature of the substituents allows modulation of the fluorescence from 650 to 780 nm. Replacement of the fluoro ligands by ethynyl-aryl or ethyl residues is facile using Grignard reagents. Several X-ray molecular structures have been determined, allowing establishment of structure--fluorescence relationships. When the steric crowding around the boron center is severe, the aromatic substituents α to the diisoindolomethene nitrogens are twisted out of coplanarity, and hypsochromic shifts are observed in the absorption and emission spectra. This shift reached 91 nm with ethyl substituents compared to fluoro groups. When ethynyl linkers are used, the core remains flat, and a bathochromic shift is observed. All the fluorophores exhibit relatively high quantum yields for emitters in the 650--800 nm region. When perylene or pyrene residues are connected to the dyes, almost quantitative energy transfer from them to the dye core occurs, providing large virtual Stokes shifts spanning from 8000 to 13 000 cm--1 depending on the nature of the dye. All the dyes are redox active, providing the Bodipy radical cation and anion in a reversible manner. Stepwise reduction or oxidation to the dication and dianion is feasible at higher potentials. We contend that the present work paves the way for the development of a new generation of stable, functionalized luminophores for bioanalytical applications. }, + Author = {Ulrich, Gilles and Goeb, S{\'e}bastien and De Nicola, Antoinette and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2012-09-03 16:37:46 +0200}, + Date-Modified = {2012-10-10 10:37:24 +0200}, + Doi = {10.1021/jo200246q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200246q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {4489-4505}, + Title = {Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200246q}} + +@article{Wit01, + Abstract = {The absorption, fluorescence, fluorescence quantum yield, and photostability of five BODIPY dyes are characterized and compared as single dyes in two environments, in 40-nm polystyrene spheres and in solution. The absorption and fluorescence spectra of the dyes in spheres are similar in profile but shifted to lower energies compared to those in solution. All the dyes are highly fluorescent, with three having fluorescence quantum yields of 1.0. For three of the five dyes, the yields were the same in spheres as in solution (1.00, 1.00, and 0.73). The high concentration of these dyes in spheres does not quench their fluorescence. For two other dyes the yields dropped, from 1.00 to 0.55 in one case and 0.83 to 0.50 in another, comparing the dyes in solution versus in spheres. The photodegradation of the dyes decreases in spheres compared to in solution in all but one case. For one dye, it decreases as much as 800-fold. Dyes overlooked because of low fluorescence or stability in solution could become useful fluorescent materials in the microsphere environment.}, + Author = {Wittmershaus, Bruce P. and Skibicki, Jamie J. and McLafferty, Jason B. and Zhang, Yu-Zhong and Swan, Sharon}, + Date-Added = {2012-09-03 16:32:32 +0200}, + Date-Modified = {2012-09-04 08:47:39 +0200}, + Issn = {1053-0509}, + Issue = {2}, + Journal = {J. Fluores.}, + Keyword = {Biom{\'e}decine et Sciences de la vie}, + Pages = {119-128}, + Publisher = {Springer Netherlands}, + Title = {Spectral Properties of Single BODIPY Dyes in Polystyrene Microspheres and in Solutions}, + Url = {http://dx.doi.org/10.1023/A:1016629518660}, + Volume = {11}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1023/A:1016629518660}} + +@article{Lee11, + Abstract = { 1,7-Dihalogenated boron dipyrromethene dyes were successfully synthesized and substituted, thus providing an entry to the final, elusive reactivity pattern. The spectroscopic properties of 1,7-disubstituted BODIPY dyes were studied and are discussed as a function of their structure. }, + Author = {Leen, Volker and Miscoria, Dominique and Yin, Shouchun and Filarowski, Aleksander and Molisho Ngongo, Joseph and Van der Auweraer, Mark and Boens, No{\"e}l and Dehaen, Wim}, + Date-Added = {2012-09-03 16:28:04 +0200}, + Date-Modified = {2012-09-03 16:28:13 +0200}, + Doi = {10.1021/jo201082z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201082z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8168-8176}, + Title = {1,7-Disubstituted Boron Dipyrromethene (BODIPY) Dyes: Synthesis and Spectroscopic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201082z}} + +@article{Yu11, + Abstract = {Formylation has been performed on pyrrole-unsubstituted dipyrromethanes 1 and boron--dipyrrin (BODIPY) dyes 4 based on a Vilsmeier--Haack reaction. It is highly regioselective and complementary and occurs exclusively at the α- and β-position, respectively, for pyrrole-unsubstituted dipyrromethanes 1 and BODIPY dyes 4. This regioselective formylation enables the syntheses of a variety of α- and β-substituted BODIPY dyes. The installation of formyl groups affects the electronic properties of the BODIPY chromophore, resulting in red- and blueshifts of the absorption and emission maxima, respectively, for the α- and β-formylatedBODIPYs 3 and 5.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Yin, Hao and Zhou, Jinyuan and Pang, Weidong and Wu, Yangchun and Wang, Zhaoyun and Yang, Gaosheng and Hao, Erhong}, + Date-Added = {2012-09-03 16:17:24 +0200}, + Date-Modified = {2012-09-03 16:17:35 +0200}, + Doi = {10.1002/ejoc.201100736}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY, Fluorescence, Dyes/pigments, Synthetic methods}, + Number = {28}, + Pages = {5460--5468}, + Publisher = {WILEY-VCH Verlag}, + Title = {α-/β-Formylated Boron--Dipyrrin (BODIPY) Dyes: Regioselective Syntheses and Photophysical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.201100736}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100736}} + +@article{Rih09, + Abstract = {Novel thienyl-borondiazadipyrromethene (Bodipy) dyes have been prepared using boronic acids or boronate reagents as cross-coupling mediators. A key dichloro/bromo-Bodipy starting material appears to be a useful starting material for such coupling reactions, enabling the synthesis of various symmetrically and unsymmetrically substituted thienyl-dyes. An alternative means of introducing thienyl substituents is through Knoevenagel substitution in the 3 and 5 positions of Bodipy by reaction with a formyl-functionalized thiophene derivative, resulting in systems of extended delocalization. All these Bodipy derivatives are stable and exhibit pronounced fluorescence on irradiation in the S0{\^a}†'S1 transition.}, + Author = {Sandra Rihn and Pascal Retailleau and Nicolas Bugsaliewicz and Antoinette De Nicola and Raymond Ziessel}, + Date-Added = {2012-09-03 16:15:34 +0200}, + Date-Modified = {2012-12-13 16:26:13 +0000}, + Doi = {10.1016/j.tetlet.2009.09.163}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Fluorescence}, + Number = {50}, + Pages = {7008 - 7013}, + Title = {Versatile synthetic methods for the engineering of thiophene-substituted Bodipy dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Volume = {50}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2009.09.163}} + +@article{Pav90, + Author = {Pavlopoulos, T. G. and Boyer, J. H. and Shah, M. and Thangaraj, K. and Soong, M. L.}, + Date-Added = {2012-09-03 16:04:35 +0200}, + Date-Modified = {2012-09-03 16:05:30 +0200}, + Journal = {Appl. Opt.}, + Pages = {3885--3886}, + Title = {Laser action from 2,6,8-position trisubstituted 1,3,5,7-tetramethylpyrromethene-BF2 complexes:part 1}, + Volume = {29}, + Year = {1990}} + +@article{Lir07, + Abstract = { The asymmetrically substituted BODIPY dyes 9a and 9b have been synthesized through a key redox step involving the α-nitroso derivative of the starting pyrrol. Both dyes emit fluorescence with quantum yields of ca. 0.7, but only 8b behaves as a good laser dye, with an efficiency of 48% in ethanol solution. }, + Author = {Liras, Marta and Ba{\~n}uelos Prieto, Jorge and Pintado-Sierra, Mercedes and Garc{\'\i}a-Moreno, Inmaculada and Costela, {\'A}ngel and Infantes, Lourdes and Sastre, Roberto and Amat-Guerri, Francisco}, + Date-Added = {2012-09-03 15:58:10 +0200}, + Date-Modified = {2012-12-12 12:36:59 +0000}, + Doi = {10.1021/ol701674b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol701674b}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4183-4186}, + Title = {Synthesis, Photophysical Properties, and Laser Behavior of 3-Amino and 3-Acetamido BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol701674b}} + +@article{Ban11, + Abstract = {The development of highly efficient and stable blue-emitting dyes to overcome some of the most important shortcomings of available chromophores is of great technological importance for modern optical, analytical, electronic, and biological applications. Here, we report the design, synthesis and characterization of new tailor-made BODIPY dyes with efficient absorption and emission in the blue spectral region. The major challenge is the effective management of the electron-donor strength of the substitution pattern, in order to modulate the emission of these novel dyes over a wide spectral range (430--500 nm). A direct relationship between the electron-donor character of the substituent and the extension of the spectral hypsochromic shift is seen through the energy increase of the LUMO state. However, when the electron-donor character of the substituent is high enough, an intramolecular charge-transfer process appears to decrease the fluorescence ability of these dyes, especially in polar media. Some of the reported novel BODIPY dyes provide very high fluorescence quantum yields, close to unity, and large Stokes shifts, leading to highly efficient tunable dye lasers in the blue part of the spectrum; this so far remains an unexploited region with BODIPYs. In fact, under demanding transversal pumping conditions, the new dyes lase with unexpectedly high lasing efficiencies of up to 63 %, and also show high photostabilities, outperforming the laser action of other dyes considered as benchmarks in the same spectral region. Considering the easy synthetic protocol and the wide variety of possible substituents, we are confident that this strategy could be successfully extended for the development of efficient blue-edge emitting materials and devices, impelling biophotonic and optoelectronic applications.}, + Author = {Banuelos, Jorge and Martin, Virginia and Gomez-Duran, C. F. Azael and Cordoba, Ismael J. Arroyo and Pena-Cabrera, Eduardo and Garcia-Moreno, Inmaculada and Costela, Angel and Perez-Ojeda, M. Eugenia and Arbeloa, Teresa and Arbeloa, Inigo Lopez}, + Date-Added = {2012-09-03 15:52:25 +0200}, + Date-Modified = {2016-10-08 17:30:38 +0000}, + Doi = {10.1002/chem.201003689}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY, charge transfer, dyes/pigments, lasers, photophysics}, + Number = {26}, + Pages = {7261--7270}, + Publisher = {WILEY-VCH Verlag}, + Title = {New 8-Amino-BODIPY Derivatives: Surpassing Laser Dyes at Blue-Edge Wavelengths}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003689}} + +@article{Arr09, + Abstract = { Fully unsubstituted 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) 1 was prepared. Reaction of 8-thiomethylbodipy 2 with triethylsilane in the presence of a catalytic amount of Pd and a stoichiometric amount of copper(I) thienyl-2-carboxylate (CuTC) in THF at 55 $\,^{\circ}$C gave compound 1 in nearly quantitative yield. This compound displays high quantum yields (up to 93%) in polar solvents including water. Its optical properties and crystal structure are discussed. }, + Author = {Arroyo, Ismael J. and Hu, Rongrong and Merino, Gabriel and Tang, Ben Zhong and Pena-Cabrera, Eduardo}, + Date-Added = {2012-09-03 13:50:29 +0200}, + Date-Modified = {2012-09-04 08:44:08 +0200}, + Doi = {10.1021/jo901014w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {5719-5722}, + Title = {The Smallest and One of the Brightest. Efficient Preparation and Optical Description of the Parent Borondipyrromethene System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Volume = {74}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo901014w}} + +@article{Chi13a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Laurent, A. D. and Jacquemin , D.}, + Date-Added = {2012-08-28 10:19:03 +0200}, + Date-Modified = {2014-05-05 16:14:23 +0000}, + Journal = {Chem. Sci.}, + Pages = {1950-1963}, + Title = {Revisiting the Optical Signatures of BODIPY with Ab Initio Tools}, + Volume = {4}, + Year = {2013}} + +@article{Liu11c, + Author = {Liu, J. and Liang, W. Z.}, + Date-Added = {2012-08-27 14:37:03 +0200}, + Date-Modified = {2017-05-02 14:30:08 +0000}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014113}, + Title = {Analytical Hessian of Electronic Excited States in Time-Dependent Density Functional Theory With Tamm-Dancoff Approximation}, + Volume = {135}, + Year = {2011}} + +@book{Mar06b, + Address = {Heidelberg}, + Date-Added = {2012-08-23 16:36:01 +0200}, + Date-Modified = {2013-03-07 15:46:22 +0000}, + Editor = {Marques, M. A. L. and Ullrich, C. A. and Nogueira, F. and Rubio, A. and Burke, K. and Gross, E. K. U.}, + Pages = {591}, + Publisher = {Springer-Verlag}, + Series = {Lecture Notes in Physics}, + Title = {Time-Dependent Density Functional Theory}, + Volume = 706, + Year = 2006} + +@article{Che03c, + Author = {Chelikowsky, J. R. and Kronik, L. and Vasiliev, I.}, + Date-Added = {2012-08-23 16:27:04 +0200}, + Date-Modified = {2012-08-23 16:28:07 +0200}, + Journal = {J. Phys. Condens. Mat.}, + Pages = {R1517--R1547}, + Title = {Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals}, + Volume = {15}, + Year = {2003}} + +@article{Gro96, + Author = {Gross, E. K. U. and Dobson, J. F. and Petersilka, M.}, + Date-Added = {2012-08-23 16:21:30 +0200}, + Date-Modified = {2012-08-23 16:22:21 +0200}, + Journal = {Top. Curr. Chem.}, + Pages = {81--172}, + Title = {Density functional theory of time-dependent phenomena}, + Volume = {181}, + Year = {1996}} + +@book{Par89, + Address = {New York}, + Author = {Parr, R. G. and Yang, W.}, + Date-Added = {2012-08-23 14:34:22 +0200}, + Date-Modified = {2012-08-23 14:35:10 +0200}, + Publisher = {Oxford University Press}, + Title = {Density-Functional Theory of Atoms and Molecules}, + Year = {1989}} + +@book{San07, + Address = {Hoboken, New Jersey}, + Author = {Schanda, J.}, + Date-Added = {2012-08-22 17:24:59 +0200}, + Date-Modified = {2012-08-22 17:26:42 +0200}, + Publisher = {Wiley}, + Title = {Colorimetry: Understanding the CIE System}, + Year = {2007}} + +@article{Jac12e, + Author = {Jacquemin , D. and Br\'emond, E. and Ciofini, I. and Adamo, C.}, + Date-Added = {2012-08-22 11:23:46 +0200}, + Date-Modified = {2012-08-22 11:24:23 +0200}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {468--471}, + Title = {Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example}, + Volume = {3}, + Year = {2012}} + +@article{Cio12, + Author = {Ciofini, I. and Le Bahers, T. and Adamo, C. and Odobel, F. and Jacquemin, D.}, + Date-Added = {2012-08-21 14:37:43 +0200}, + Date-Modified = {2013-11-25 12:19:43 +0000}, + Journal = {J. Phys. Chem. C}, + Note = {Erratum: \emph{ibidem} 14736--14736}, + Pages = {11946--11955; Erratum: \emph{ibidem} 14736--14736}, + Title = {Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory}, + Volume = {116}, + Year = {2012}} + +@article{Rur01b, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2012-07-09 20:18:33 +0200}, + Date-Modified = {2012-07-09 20:19:04 +0200}, + Journal = {New. J. Chem.}, + Pages = {289--292}, + Volume = {25}, + Year = {2001}} + +@article{Kub10, + Author = {Yuji Kubo and Yu Minowa and Takayuki Shoda and Kimiya Takeshita}, + Date-Added = {2012-07-09 20:17:48 +0200}, + Date-Modified = {2012-07-09 20:17:48 +0200}, + Doi = {10.1016/j.tetlet.2010.01.070}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {12}, + Pages = {1600--1602}, + Title = {Synthesis of a new type of dibenzopyrromethene boron complex with near-infrared absorption property}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.01.070}} + +@article{Byr09, + Author = {Byrne, A. T. and O'Connor, A. E. and Hall, M. and Murtagh, J. and O'Neill, K. and Curran, K. M. and Mongrain, K. and Rousseau, J. A. and Lecomte, R. and McGee, S. and Callanan, J. J. and O'Shea, D. F. and Gallagher, W. M.}, + Date-Added = {2012-07-09 19:57:39 +0200}, + Date-Modified = {2012-07-09 19:59:26 +0200}, + Journal = {Br. J. Cancer.}, + Pages = {1565--1573}, + Title = {Vascular-targeted photodynamic therapy with BF2-chelated Tetraaryl-Azadipyrromethene agents: a multi-modality molecular imaging approach to therapeutic assessment}, + Volume = {101}, + Year = {2009}} + +@article{Ada10b, + Abstract = { Novel aza-BODIPY derivatives substituted with heavy atoms such as bromine and iodine were synthesized, and their triplet and singlet oxygen generation efficiencies have been investigated. These derivatives showed absorption in the NIR region with high molar extinction coefficients. The dye substituted with four iodine atoms showed yields of ΦT = 0.78 and Φ(1O2) = 0.70, which are the highest values so far obtained for the aza-BODIPY derivatives. }, + Author = {Adarsh, Nagappanpillai and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2012-07-09 19:53:38 +0200}, + Date-Modified = {2012-07-09 19:53:52 +0200}, + Doi = {10.1021/ol102562k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol102562k}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {5720-5723}, + Title = {Tuning Photosensitized Singlet Oxygen Generation Efficiency of Novel Aza-BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol102562k}} + +@article{Shi12, + Abstract = {A new distyryl boron dipyrromethene (BODIPY) with two bis(1,2,3-triazole)amino substituents has been prepared by typical Knoevenagel condensation followed by click reaction. The compound selectively binds to Cu2+ and Hg2+ ions in CH3CN/H2O (1:1 v/v) to give remarkably blueshifted electronic absorption and fluorescence bands as a result of inhibition of the intramolecular charge-transfer process upon binding to these metal ions. The color changes can be easily seen by the naked eye. The binding stoichiometry between this probe and Cu2+ ions has been determined to be 1:2 by a Job plot of the fluorescence data with a binding constant of ((6.2$\pm$0.6)×109) M−2. The corresponding value for Hg2+ ions is about sixfold smaller.}, + Author = {Shi, Wen-Jing and Liu, Jian-Yong and Ng, Dennis K. P.}, + Date-Added = {2012-07-09 19:50:19 +0200}, + Date-Modified = {2012-07-09 19:50:26 +0200}, + Doi = {10.1002/asia.201100598}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {boron dipyrromethene, copper, fluorescence, sensors, mercury}, + Number = {1}, + Pages = {196--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Highly Selective Colorimetric and Fluorescent Probe for Cu2+ and Hg2+ Ions Based on a Distyryl BODIPY with Two Bis(1,2,3-triazole)amino Receptors}, + Url = {http://dx.doi.org/10.1002/asia.201100598}, + Volume = {7}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201100598}} + +@article{Jun09, + Abstract = { A molecule that transfers energy through bonds from a donor to an acceptor was prepared with a pH sensitive donor function (fluorescein). At pH values above 6.5, minimal energy transfer occurred, and the probe emitted green fluorescence (ca. 520 nm) when excited at the donor (488 nm). Below pH 6.0 however, energy transfer is efficient; hence excitation at the donor causes emission at the acceptor part (600 nm). This probe was used to image a conjugate of the probe with bovine serum albumin that was imported into endosomes or in the cytosol using the noncovalently bound carrier, Pep-1, at 37 and 4 $\,^{\circ}$C, respectively. The more acidic environment of the endosomes was conspicuous from the red fluorescence of the probe. }, + Author = {Han, Junyan and Loudet, Aurore and Barhoumi, Rola and Burghardt, Robert C. and Burgess, Kevin}, + Date-Added = {2012-07-09 19:48:02 +0200}, + Date-Modified = {2012-07-09 19:48:19 +0200}, + Doi = {10.1021/ja8073374}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja8073374}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {1642-1643}, + Title = {A Ratiometric pH Reporter For Imaging Protein-dye Conjugates In Living Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8073374}} + +@article{Zhe08b, + Abstract = {Novel fluorescent, conformationally restricted dipyrromethene boron difluoride (BODIPY) dyes have been prepared by introducing a naphthalenyl group at the meso position of the BODIPY core. These BODIPY dyes exhibit increased fluorescence quantum yields compared with dyes that have a meso-position phenyl group with internal rotation. The absorption and emission wavelengths of such conformationally restricted BODIPY dyes can be easily tuned to the near-IR range by derivatization through a condensation reaction with benzaldehyde derivatives. The two-photon absorption properties of these BODIPY dyes were also investigated and the results show that they exhibit increased two-photon excited fluorescence compared to analogue dyes that contain a phenyl group. The one- and two-photon fluorescence imaging of living cells by using selected BODIPY dyes has been successfully demonstrated.}, + Author = {Zheng, Qingdong and Xu, Gaixia and Prasad, Paras N.}, + Date-Added = {2012-07-09 19:45:12 +0200}, + Date-Modified = {2012-07-09 19:45:35 +0200}, + Doi = {10.1002/chem.200800309}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescent probes, imaging agents, luminescence, two-photon absorption}, + Number = {19}, + Pages = {5812--5819}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Dipyrromethene Boron Difluoride (BODIPY) Dyes: Highly Fluorescent, Multicolored Probes for Cellular Imaging}, + Url = {http://dx.doi.org/10.1002/chem.200800309}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800309}} + +@article{Leh12, + Abstract = { A sophisticated model of the natural light-harvesting antenna has been devised by decorating a C60 hexa-adduct with ten yellow and two blue boron dipyrromethene (Bodipy) dyes in such a way that the dyes retain their individuality and assist solubility of the fullerene. Unusually, the fullerene core is a poor electron acceptor and does not enter into light-induced electron-transfer reactions with the appended dyes, but ineffective electronic energy transfer from the excited-state dye to the C60 residue competes with fluorescence from the yellow dye. Intraparticle electronic energy transfer from yellow to blue dyes can be followed by steady-state and time-resolved fluorescence spectroscopy and by excitation spectra for isolated C60 nanoparticles dissolved in dioxane at 293 K and at 77 K. The decorated particles can be loaded into polymer films by spin coating from solution. In the dried film, efficient energy transfer occurs such that photons absorbed by the yellow dye are emitted by the blue dye. Films can also be prepared to contain C60 nanoparticles loaded with the yellow Bodipy dye but lacking the blue dye and, under these circumstances, electronic energy migration occurs between yellow dyes appended to the same nanoparticle and, at higher loading, to dye molecules on nearby particles. Doping these latter polymer films with the mixed-dye nanoparticle coalesces these multifarious processes in a single system. Thus, long-range energy migration occurs among yellow dyes attached to different particles before trapping at a blue dye. In this respect, the film resembles the natural photosynthetic light-harvesting complexes, albeit at much reduced efficacy. The decorated nanoparticles sensitize amorphous silicon photocells. }, + Author = {Lehl, Julien and Nierengarten, Jean-Fran{\c c}ois and Harriman, Anthony and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2012-07-09 19:37:48 +0200}, + Date-Modified = {2012-07-09 19:38:10 +0200}, + Doi = {10.1021/ja206894z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja206894z}, + Journal = {J. Am. Chem. Soc.}, + Number = {2}, + Pages = {988-998}, + Title = {Artificial Light-Harvesting Arrays: Electronic Energy Migration and Trapping on a Sphere and between Spheres}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja206894z}} + +@article{Fla11, + Abstract = { The preparation of a novel donor−acceptor material, consisting of a red/near-infrared (NIR) absorbing boron azadipyrromethene donor covalently attached to a highly functionalized single-wall carbon nanotube (SWNT) acceptor, which bears great potential in the field of organic photovoltaics, has been demonstrated. Both purification and covalent functionalization of SWNTs have been demonstrated using a number of complementary characterization techniques, including atomic force microscopy, Raman, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared, and NIR-photoluminescence spectroscopy, and a functionalization density of approximately 1 donor molecule per 100 SWNT atoms has been estimated by XPS. The redox behavior of the fluorophore has been investigated by electrochemistry and spectroelectrochemistry as well as by pulse radiolysis. The donor−acceptor properties of the material have been characterized by means of various spectroscopic techniques, such as UV−vis NIR absorption spectroscopy, steady-state and time-resolved fluorescence spectroscopy, and time-resolved transient absorption spectroscopy. Charge transfer from the photoexcited donor to the SWNT acceptor has been confirmed with a radical ion pair state lifetime of about 1.2 ns. }, + Author = {Flavin, Kevin and Lawrence, Katherine and Bartelmess, Juergen and Tasior, Mariusz and Navio, Cristina and Bittencourt, Carla and O'Shea, Donal F. and Guldi, Dirk M. and Giordani, Silvia}, + Date-Added = {2012-07-09 19:37:01 +0200}, + Date-Modified = {2012-07-09 19:37:07 +0200}, + Doi = {10.1021/nn102831x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/nn102831x}, + Journal = {ACS Nano}, + Number = {2}, + Pages = {1198-1206}, + Title = {Synthesis and Characterization of Boron Azadipyrromethene Single-Wall Carbon Nanotube Electron Donor−Acceptor Conjugates}, + Url = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Volume = {5}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/nn102831x}} + +@article{Ert08, + Abstract = { A novel distyryl-substituted boradiazaindacene (BODIPY) dye displays interesting properties as a sensitizer in DSSC systems, opening the way to further exploration of structure−efficiency correlation within this class of dyes. }, + Author = {Erten-Ela, Sule and Yilmaz, M. Deniz and Icli, Burcak and Dede, Yavuz and Icli, Siddik and Akkaya, Engin U.}, + Date-Added = {2012-07-09 19:33:14 +0200}, + Date-Modified = {2012-07-09 19:40:03 +0200}, + Doi = {10.1021/ol8010612}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8010612}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {3299-3302}, + Title = {A Panchromatic Boradiazaindacene (BODIPY) Sensitizer for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8010612}} + +@article{Mis00b, + Author = {Mishra, Amaresh and Behera, Rajani K. and Behera, Pradipta K. and Mishra, Bijaya K. and Behera, Gopa B.}, + Date-Added = {2012-07-09 19:28:33 +0200}, + Date-Modified = {2012-07-09 19:33:44 +0200}, + Doi = {10.1021/cr990402t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr990402t}, + Journal = {Chem. Rev.}, + Number = {6}, + Pages = {1973--2012}, + Title = {Cyanines during the 1990s:  A Review}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr990402t}} + +@article{Pan12, + Abstract = { The importance of long wavelength and near-infrared (NIR) imaging has dramatically increased due to the desire to perform whole animal and deep tissue imaging. The adoption of NIR imaging is also growing rapidly due to the availability of targeted biological agents for diagnosis and basic medical research that can be imaged in vivo. The wavelength range of 650--1450 nm falls in the region of the spectrum with the lowest absorption in tissue and therefore enables the deepest tissue penetration. This is the wavelength range we focus on with this review. To operate effectively, the imaging agents must both be excited and must emit in this long-wavelength window. We review the agents used for imaging by absorption, scattering, and excitation (such as fluorescence). Imaging agents comprise both aqueous soluble and insoluble species, both organic and inorganic, and unimolecular and supramolecular constructs. The interest in multimodal imaging, which involves delivery of actives, targeting, and imaging, requires nanoparticles or supramolecular assemblies. Nanoparticles for diagnostics also have advantages in increasing circulation time and increased imaging brightness relative to single molecule imaging agents. This has led to rapid advances in nanocarriers for long-wavelength, NIR imaging. }, + Author = {Pansare, Vikram J. and Hejazi, Shahram and Faenza, William J. and Prud'homme, Robert K.}, + Date-Added = {2012-07-09 19:09:12 +0200}, + Date-Modified = {2012-07-09 19:09:27 +0200}, + Doi = {10.1021/cm2028367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm2028367}, + Journal = {Chem. Mater.}, + Number = {5}, + Pages = {812-827}, + Title = {Review of Long-Wavelength Optical and NIR Imaging Materials: Contrast Agents, Fluorophores, and Multifunctional Nano Carriers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Volume = {24}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm2028367}} + +@article{Hum96, + Author = {Humbach, O. and Fabian, H. and Grzesik, U. and Haken, U. and Heitmann, W.}, + Date-Added = {2012-07-09 19:04:17 +0200}, + Date-Modified = {2012-07-09 19:05:32 +0200}, + Journal = {J. Non-Cryst. Solids}, + Pages = {19--26}, + Title = {Analysis of OH absorption bands in synthetic silica}, + Volume = {203}, + Year = {1996}} + +@article{Har00, + Author = {Harrisson, M. T. and Kershaw, S. V. and Burt, M. G. and Rogach, A. L. and Kornowski, A. and Eychm\"uller, A. and Weller, H.}, + Date-Added = {2012-07-09 19:01:01 +0200}, + Date-Modified = {2012-07-09 19:02:52 +0200}, + Journal = {Pure Appl. Chem.}, + Number = {1--2}, + Pages = {295--307}, + Title = {Colloidal nanocrystals for telecommunications. Complete coverage of the low-loss fiber windows by mercury telluride quantum dots}, + Volume = {72}, + Year = {2000}} + +@misc{zzz-bod-5, + Date-Added = {2012-07-06 14:15:50 +0200}, + Date-Modified = {2012-07-06 14:15:50 +0200}, + Note = {Using the ZPVE correction obtained on the \emph{naked} dye, {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-4, + Date-Added = {2012-07-06 13:49:12 +0200}, + Date-Modified = {2012-07-06 13:49:12 +0200}, + Note = {B3LYP: 1.975 eV {\bfseries 15(a)} and 2.150 eV {\bfseries 15(Hg$^{2+}$)}; BMK: 2.082 eV {\bfseries 15(a)} and 2.238 eV {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-3, + Date-Added = {2012-07-06 13:19:41 +0200}, + Date-Modified = {2012-07-06 13:19:41 +0200}, + Note = {Value computed in gas phase with counterpoise, CP, corrections for BSSE effects (gas phase model was used because PCM-CP corrections are not implemented in the Gaussian09).}} + +@misc{zzz-bod-2, + Date-Added = {2012-06-28 10:31:29 +0200}, + Date-Modified = {2012-06-28 10:31:29 +0200}, + Note = {The SS correction is +0.121 eV with 6-31G(d) and +0.126 eV with 6-311+G(2d,p).}} + +@article{Tra11, + Author = {Trani, F. and Scalmani, G. and Zheng, G. S. and Carnimeo, I. and Frisch, M. J. and Barone, Vincenzo}, + Date-Added = {2012-06-21 15:07:39 +0200}, + Date-Modified = {2012-06-21 15:09:00 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3304--3313}, + Title = {Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States}, + Volume = {7}, + Year = {2011}} + +@article{Pev12, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2012-06-21 14:13:24 +0200}, + Date-Modified = {2018-03-02 03:54:12 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {32}, + Pages = {11363--11370}, + Title = {Performance of the M11 and M11-L Density Functionals for Calculations of Electronic Excitation Energies by Adiabatic Time-Dependent Density Functional Theory}, + Volume = {14}, + Year = {2012}} + +@article{Bae11, + Author = {Baer, R. and Kronik, L. and K{\"u}mmel, S.}, + Date-Added = {2012-06-21 09:43:37 +0200}, + Date-Modified = {2012-06-21 09:44:43 +0200}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--176}, + Title = {Open problems and new solutions in time dependent density functional theory}, + Volume = {391}, + Year = {2011}} + +@article{Mar09c, + Author = {Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-06-21 09:33:14 +0200}, + Date-Modified = {2013-01-21 08:59:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4436--4436}, + Title = {Time-dependent density-functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Wan10b, + Author = {Wang, Y. W. and Descalzo, A. B. and Shen, Z. and You, X. Z. and Rurack, K.}, + Date-Added = {2012-06-20 10:22:02 +0200}, + Date-Modified = {2012-06-20 10:23:26 +0200}, + Journal = {Chem. Eur. J.}, + Number = {9}, + Pages = {2887--2903}, + Title = {Dihydronaphthalene-Fused Boron--Dipyrromethene (BODIPY) Dyes: Insight into the Electronic and Conformational Tuning Modes of BODIPY Fluorophores}, + Volume = {16}, + Year = {2010}} + +@article{Bel12, + Author = {Bellier, Q. and Dalier, F. and Jeanneau, E. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:38 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bellier_2012a.pdf:PDF}, + Journal = {New J. Chem.}, + Keywords = {Aza-bodipy, NIR, Dyes}, + Owner = {bleguenn}, + Pages = {768-773}, + Timestamp = {2012.05.30}, + Title = {Thiophene-substituted aza-bodipy as a strategic synthon for the design of near-infrared dyes}, + Volume = {36}, + Year = {2012}} + +@article{Bou09a, + Author = {Bouit, P.-A. and Kamada, K. and Feneyrou, P. and Berginc, G. and Toupet, L. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:59 +0200}, + File = {:Users/bleguenn/bibliography/olivier/bouit_2009a.pdf:PDF}, + Journal = {Adv. Mater.}, + Keywords = {Two-photon, Absorption spectra, Bodipy, Aza-bodipy}, + Owner = {bleguenn}, + Pages = {1151-1154}, + Timestamp = {2010.09.27}, + Title = {Two-Photon Absorption-Related Properties of Functionalized BODIPY Dyes in the Infrared Range up to Telecommunication Wavelengths}, + Volume = {21}, + Year = {2009}} + +@article{Did09, + Author = {Didier, P. and Ulrich, G. and M{\'e}ly, Y. and Ziessel, R.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:36 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/didier_2009a.pdf:PDF}, + Journal = {Org. Biomol. Chem.}, + Keywords = {Bodipy, Two-photon}, + Owner = {bleguenn}, + Pages = {3639-3642}, + Timestamp = {2012.05.30}, + Title = {Improved push-pull-push E-Bodipy fluorophores for two-photon cell-imaging}, + Volume = {7}, + Year = {2009}} + +@article{Kul09, + Author = {Kulinich, A. V. and Ishchenko, A. A.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:52:31 +0200}, + File = {:Users/bleguenn/bibliography/cyanine/kulinich_2009a.pdf:PDF}, + Journal = {Russ. Chem. Rev.}, + Keywords = {Cyanine}, + Owner = {bleguenn}, + Pages = {141-162}, + Timestamp = {2011.03.21}, + Title = {Merocyanine dyes: synthesis, structure, properties and applications}, + Volume = {78}, + Year = {2009}} + +@article{Rou09, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:50:07 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/rousseau_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Keywords = {Bodipy, Dyes, Solar cells}, + Owner = {bleguenn}, + Pages = {1673-1675}, + Timestamp = {2012.05.30}, + Title = {BODIPY derivatives as donor materials for bulk heterojunction solar cells}, + Year = {2009}} + +@article{Whi01a, + Author = {Whited, M. T. and Djurovich, P. I. and Roberts, S. T. and Durrell, A. C. and Schlenker, C. W. and Bradforth, S. E. and Thompson, M. E.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:28 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/whited_2011.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {NIR, Bodipy, Platinum}, + Owner = {bleguenn}, + Pages = {88-96}, + Timestamp = {2012.05.30}, + Title = {Singlet and Triplet Excitation Management in a Bichromophoric Near-Infrared-Phosphorescent BODIPY-Benzoporphyrin Platinum Complex}, + Volume = {133}, + Year = {2011}} + +@article{Imp09c, + Abstract = {The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-{\"I}‰PBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a {\"I}€ {\^a}†' {\"I}€{\^a}ˆ--- transition, with respect to the lowest energy dark excited state, with n {\^a}†' {\"I}€{\^a}ˆ--- character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations.}, + Author = {Roberto Improta and Vincenzo Barone}, + Date-Added = {2012-05-31 13:56:01 +0200}, + Date-Modified = {2013-11-13 10:06:35 +0000}, + Doi = {10.1016/j.theochem.2009.02.021}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {DNA}, + Number = {1--3}, + Pages = {87 - 93}, + Title = {PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Volume = {914}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.02.021}} + +@article{Avi11, + Author = {Avila Ferrer, F. J. and Improta, R. and Santoro, F. and Barone, V.}, + Date-Added = {2012-05-31 13:52:36 +0200}, + Date-Modified = {2012-05-31 13:53:26 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {38}, + Pages = {17007--17012}, + Title = {Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach}, + Volume = {13}, + Year = {2011}} + +@article{Li06, + Author = {Li, X. and Frisch, M. J.}, + Date-Added = {2012-05-31 13:37:10 +0200}, + Date-Modified = {2012-05-31 13:53:27 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {835--839}, + Title = {Energy-represented DIIS within a hybrid geometry optimization method}, + Volume = {2}, + Year = {2006}} + +@article{Bue78, + Author = {Buenker, R. J. and Peyerimhoff, S. D. and Butscher, W.}, + Date-Added = {2012-05-31 13:20:31 +0200}, + Date-Modified = {2012-05-31 13:21:24 +0200}, + Journal = {Mol. Phys.}, + Number = {3}, + Pages = {771--791}, + Title = {APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES}, + Volume = {35}, + Year = {1978}} + +@article{McD88, + Author = {McDouall, J. J. and Peasley, K. and Robb, M. A.}, + Date-Added = {2012-05-31 13:17:29 +0200}, + Date-Modified = {2012-05-31 13:56:44 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {183--189}, + Title = {A Simple MC-SCF Perturbation Theory: Orthogonal Valence Bond M{\o}ller-Plesset 2 (OVB-MP2)}, + Volume = {148}, + Year = {1988}} + +@article{Sta93, + Author = {Stanton, J. F. and Bartlett, R. J.}, + Date-Added = {2012-05-31 13:09:18 +0200}, + Date-Modified = {2017-04-26 13:13:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {7029--7039}, + Title = {The Equation of Motion Coupled-Cluster Method - A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition-Probabilities, and Excited-State Properties}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-bod-1, + Date-Added = {2012-05-22 18:03:12 +0200}, + Date-Modified = {2012-07-19 08:36:40 +0200}, + Note = {To the best of our knowledge, this recent investigation by Zhang and coworkers, \cite{Zha12b} where theoretical (gas-phase) fluorescence wavelengths are presented for three dyes is the only work where Aza-BODIPY excited-state geometries have been determined. However, the authors did not compute the vibrational spectra of the excited-state, and hence, had no access to the 0-0 energies nor the vibronic couplings.}} + +@article{Luo03b, + Abstract = {Novel bisthienylethene-based tetraazaporphyrin and phthalocyanine hybrids (BTE--TAPs) were prepared as photo-switching molecules. All new compounds were characterized by mass spectrometry (MS), 1H NMR spectroscopy, elemental analysis, UV-vis absorption, and luminescence spectroscopy. All BTE--TAP compounds undergo open-to-closed and closed-to-open ring photoisomerizations in different quantum yields by irradiation with 365 nm or 730 nm light. The near-IR luminescence of the hybrids can be regulated in a reversible manner by the photoisomerization of the bisthienylethene moiety. These compounds are useful as fluorescent probes and as non-destructive readouts for erasable memory media. The phosphorescent BTE--TAP--PtII complex was also prepared, and its photochromism and changes in phosphorescence in a polycarbonate film were studied. These properties could give rise to other practical uses of BTE--TAP hybrids.}, + Author = {Luo, Q. and Chen, B. and Wang, M. and Tian, H.}, + Date-Added = {2012-05-12 10:29:12 +0200}, + Date-Modified = {2012-05-12 10:33:11 +0200}, + Doi = {10.1002/adfm.200390035}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Phosphorescence, Photochromic materials, Phthalocyanines, Porphyrins}, + Number = {3}, + Pages = {233--239}, + Publisher = {WILEY-VCH Verlag}, + Title = {Mono-Bisthienylethene Ring-Fused versus Multi-Bisthienylethene Ring-Fused Photochromic Hybrids}, + Url = {http://dx.doi.org/10.1002/adfm.200390035}, + Volume = {13}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200390035}} + +@article{Lou08b, + Abstract = {Fluorescent molecules that emit in the near infrared are potentially useful as probes for biotechnology. A relatively under-explored design for probes of this type are the aza-BODIPY dyes; this study was performed to enhance our understanding of these materials and ways in which they may be used in dye cassette systems. Thus, the aza-BODIPY dyes 1a{\^a}€``g were prepared. An advanced intermediate toward an eighth compound in the series, 6h, was made but it could not be complexed with boron effectively to give 1h. Spectroscopic properties of these compounds were recorded, and correlations between substituent effects, UV absorbance, fluorescence emissions, and quantum yields were made. Compound 1a was coupled with a fluorescein{\^a}€``alkyne derivative to give the energy transfer cassettes 2 and 3. Both these compounds gave poor energy transfer and the possible reasons for this were discussed.}, + Author = {Aurore Loudet and Rakeshwar Bandichhor and Liangxing Wu and Kevin Burgess}, + Date-Added = {2012-05-05 14:26:04 +0200}, + Date-Modified = {2012-05-05 14:26:11 +0200}, + Doi = {10.1016/j.tet.2008.01.117}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Heterocyclic compounds}, + Number = {17}, + Pages = {3642 - 3654}, + Title = {Functionalized BF2 chelated azadipyrromethene dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Volume = {64}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2008.01.117}} + +@article{McD06, + Abstract = { The synthesis and sensing characteristics of a new class of organic colorimetric and fluorometric chemosensor which operates in the 850−650 nm spectral region is outlined. Judicious placing of amine substituents on the BF2-chelated tetraarylazadipyrromethene chromophore generates a triple absorption and emission responsive sensor. Dramatic pH responsive absorption and fluorescence changes can be observed across a broad acidity range, from pH 5 to 6 M HCl, in conjunction with a visible colorimetric change from red to purple to blue. }, + Author = {McDonnell, Shane O. and O'Shea, Donal F.}, + Date-Added = {2012-05-05 13:47:18 +0200}, + Date-Modified = {2012-07-09 20:21:55 +0200}, + Doi = {10.1021/ol061171x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol061171x}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3493-3496}, + Title = {Near-Infrared Sensing Properties of Dimethlyamino-Substituted BF2−Azadipyrromethenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol061171x}} + +@article{Mei09, + Author = {Y. Mei and P. A. Bentley and W. Wang}, + Date-Added = {2012-05-04 08:31:48 +0200}, + Date-Modified = {2012-05-04 08:33:03 +0200}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {2447}, + Title = {A selective and sensitive chemosensor for Cu2+ based on 8-hydroxyquinoline}, + Volume = {47}, + Year = {2009}} + +@article{Rur02, + Author = {K. Rurack and U. Resch-Genger}, + Date-Added = {2012-05-04 08:30:03 +0200}, + Date-Modified = {2012-05-04 08:31:27 +0200}, + Journal = {Chem. Soc. Rev.}, + Keywords = {experimental}, + Pages = {116--127}, + Title = {Rigidization, preorientation and electronic decoupling---the `magic triangle' for the design of highly efficient fluorescent sensors and switches}, + Volume = {31}, + Year = {2002}} + +@article{Bon08, + Author = {L. Bonardi and G. Ulrich and R. Ziessel}, + Date-Added = {2012-05-04 08:27:50 +0200}, + Date-Modified = {2012-05-04 08:28:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {2183--2186}, + Title = {Tailoring the Properties of Boron−Dipyrromethene Dyes with Acetylenic Functions at the 2,6,8 and 4-B Substitution Positions}, + Volume = {10}, + Year = {2008}} + +@article{Cos07b, + Author = {A. Coskun and M.D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-05-04 08:26:49 +0200}, + Date-Modified = {2012-05-04 08:27:37 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {607--609}, + Title = {Bis(2-pyridyl)-Substituted Boratriazaindacene as an NIR-Emitting Chemosensor for Hg(II)}, + Volume = {9}, + Year = {2007}} + +@article{Tro90, + Author = {B. A. Trofimov}, + Date-Added = {2012-05-04 08:24:38 +0200}, + Date-Modified = {2012-05-04 08:32:42 +0200}, + Journal = {Adv. Heterocycl. Chem.}, + Keywords = {experimental}, + Pages = {177--301}, + Title = {Preparation of Pyrroles from Ketoximes and Acetylenes}, + Volume = {51}, + Year = {1990}} + +@article{Wei01, + Author = {R. Weissleder}, + Date-Added = {2012-05-04 08:21:25 +0200}, + Date-Modified = {2012-05-04 08:21:46 +0200}, + Journal = {Nat. Biotechnol}, + Keywords = {experimental}, + Number = {4}, + Pages = {316--317}, + Title = {A clearer vision for in vivo imaging}, + Volume = {19}, + Year = {2001}} + +@misc{zzz-bod-6, + Date-Added = {2012-05-04 07:45:38 +0200}, + Date-Modified = {2012-07-06 14:16:21 +0200}, + Note = {Using the ZPVE correction obtained on the corresponding structures with no counterions.}} + +@article{Gao11, + Abstract = { Solution-processable conjugated oligomers incorporating red-light absorbing azadipyrromethenes (aza-DIPY) within the main chain were synthesized via palladium-catalyzed Sonogashira coupling reactions. Thin films of these compounds absorbed light up to ∼1000 nm and displayed reversible reductions as ascertained by cyclic voltammetry experiments. Reactions with trifluoroboron etherate yielded materials displaying a unique combination of good solubility in organic solvents, low optical band gaps (∼1.3 eV), and high electron affinity (∼4.5 eV). }, + Author = {Gao, Lei and Senevirathna, Wasana and Sauv{\'e}, Genevi{\`e}ve}, + Date-Added = {2012-05-04 07:40:08 +0200}, + Date-Modified = {2012-05-04 07:40:18 +0200}, + Doi = {10.1021/ol202211t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202211t}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {5354-5357}, + Title = {Azadipyrromethene-Based Conjugated Oligomers with Near-IR Absorption and High Electron Affinity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202211t}} + +@article{Zha12b, + Abstract = { In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore. }, + Author = {Zhang, Xinfu and Yu, Haibo and Xiao, Yi}, + Date-Added = {2012-05-02 17:10:35 +0200}, + Date-Modified = {2012-05-02 17:10:54 +0200}, + Doi = {10.1021/jo201413b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201413b}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {669-673}, + Title = {Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201413b}} + +@article{Gre11b, + Abstract = {A series of novel thiophene-substituted aza-BODIPY dyes were synthesized by means of a standard procedure and complemented by a Stille-coupling of a brominated species with 2-tributylstannylthiophene. The optical as well as the electrochemical properties of the compounds were investigated and compared to result of density functional theory (DFT) calculations. The influence of the thiophene substituents is discussed in dependence of the position at the aza-BODIPY core regarding the HOMO and LUMO frontier orbitals. The different distributions of the HOMO and LUMO coefficients over the BODIPY core lead to a variable influence of the thiophene substituents on the HOMO and LUMO energies, being the origin of the tunable optical and electrochemical properties.}, + Author = {Roland Gresser and Horst Hartmann and Marion Wrackmeyer and Karl Leo and Moritz Riede}, + Date-Added = {2012-05-02 16:34:59 +0200}, + Date-Modified = {2012-05-02 16:35:12 +0200}, + Doi = {10.1016/j.tet.2011.06.100}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {DFT calculations}, + Number = {37}, + Pages = {7148--7155}, + Title = {Synthesis of thiophene-substituted aza-BODIPYs and their optical and electrochemical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Volume = {67}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2011.06.100}} + +@article{Bau98, + Author = {R. Bauernschmitt and R. Ahlrichs and F. H. Hennrich and M. M. Kappes}, + Date-Added = {2012-05-02 16:03:10 +0200}, + Date-Modified = {2012-05-02 16:03:14 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {experimental}, + Pages = {5052-5059}, + Volume = {120}, + Year = {1998}} + +@article{Pet96, + Author = {M. Petersilka and U. J. Gossman and E. K. U. Gross}, + Date-Added = {2012-05-02 16:01:46 +0200}, + Date-Modified = {2013-03-07 16:00:39 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {1212--1215}, + Volume = {76}, + Year = {1996}} + +@article{Hun97, + Author = {S. C. Hung and Mathies, R. A. and Glazer, A. N.}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:43:30 +0200}, + Journal = {Anal. Biochem.}, + Keywords = {experimental}, + Number = {1}, + Pages = {78--88}, + Title = {Optimization of spectroscopic and electrophoretic properties of energy transfer primers}, + Volume = {252}, + Year = {1997}} + +@article{McG03, + Author = {J. C. McGrath and Br. J. Daly}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:41:09 +0200}, + Journal = {Brit. J. Pharmacol.}, + Keywords = {experimental}, + Pages = {187--189}, + Title = {Do fluorescent drugs show you more than you wanted to know?}, + Volume = {139}, + Year = {2003}} + +@article{Zie07, + Author = {R. Ziessel and G. Ulrich and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-05-02 15:34:05 +0200}, + Journal = {New J. Chem.}, + Keywords = {experimental}, + Pages = {496}, + Volume = {31}, + Year = {2007}} + +@article{Zie08, + Author = {G. Ulrich and R. Ziessel and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-06-01 13:51:35 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {1184--1201}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Law93, + Author = {K. Law}, + Date-Added = {2012-05-02 15:32:58 +0200}, + Date-Modified = {2012-05-02 15:33:02 +0200}, + Journal = {Chem. Rev.}, + Keywords = {experimental}, + Pages = {449-406}, + Title = {Organic Photoconductive Materials: Recent Trends and Developments}, + Volume = {93}, + Year = {1993}} + +@article{Zha05e, + Author = {Z. Zhang and S. Achilefu}, + Date-Added = {2012-05-02 15:31:47 +0200}, + Date-Modified = {2012-05-02 15:32:00 +0200}, + Journal = {Chem. Commun.}, + Keywords = {experimental}, + Pages = {5887-5889}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Year = {2005}} + +@article{Cak09, + Author = {Y. Cakmak and E. U. Akkaya}, + Date-Added = {2012-05-02 15:29:11 +0200}, + Date-Modified = {2012-05-02 15:29:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {85-88}, + Title = {Phenylethynyl-BODIPY Oligomers: Bright Dyes and Fluorescent Building Blocks}, + Volume = {11}, + Year = {2009}} + +@article{Mus06, + Author = {H. Mustroph and M. Stollenwerk and V. Bressau}, + Date-Added = {2012-05-02 15:28:51 +0200}, + Date-Modified = {2012-05-02 15:28:56 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {2016-2035}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Volume = {45}, + Year = {2006}} + +@article{Win00, + Author = {Winget, P. AND Weber, E. J. AND Cramer, C. J. AND Truhlar D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:18:55 +0200}, + Doi = {10.1039/a909076b}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {anne-f}, + Pages = {1231-1239}, + Timestamp = {2012.02.16}, + Title = {Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines}, + Volume = {2}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/a909076b}} + +@article{Win04, + Author = {Winget, P. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:19:01 +0200}, + Journal = {Theor. Chem. Acc.}, + Owner = {anne-f}, + Pages = {217-227}, + Timestamp = {2012.02.06}, + Title = {Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution}, + Volume = {112}, + Year = {2004}} + +@article{Xu12, + Abstract = { The performance of popular Hartree--Fock-based effective core potentials in Hartree--Fock and density functional calculations of 3d transition metals has been evaluated by basis-set convergence studies for ten cases: the equilibrium bond dissociation energy (De) for dissociation of ground-state Ti2 to ground and excited atoms, the ground-state dissociation energies of FeO, Cu2, ScH, TiH, Sc2, Fe2, and TiV+, and the first excitation energy (Ex) of Ti atom. Each case is studied with 11 or 13 density functionals. For comparison, the accuracy of the all-electron def2-TZVP basis set is tested with both relativistic and nonrelativistic treatments. Convergence and accuracy are assessed by comparing to relativistic all-electron calculations with a nearly complete relativistic basis set (NCBS-DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc-pV5Z-DK basis set for oxygen) and to nonrelativistic all-electron calculations with a nearly complete nonrelativistic basis set (NCBS-NR, which denotes the cc-pV5Z basis set for 3d metals and hydrogen and the ma-cc-pV5Z basis set for oxygen). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic calculations when averaged over all 130 data (13 functionals and ten test cases). The compact effective potential (CEP) relativistic effective core potential (RECP) combined with a valence basis set developed for the many-electron Dirac--Fock (MDF10) RECP performs best in effective core potential calculations and has an average basis-set incompleteness error of 3.7 kcal/mol, which is much larger than that (0.9 kcal/mol) of def2-TZVP relativistic all-electron results. Hence, the def2-TZVP relativistic all-electron calculations are recommended for accurate DFT calculations on 3d transition metals. In addition to our general findings, we observed that all kinds of density functionals do not show the same trends. For example, when ECPs are used with hybrid functionals, which sometimes are not recommended for calculations of transition metal systems, they are found to perform better at achieving the basis-set limit than when used with local functionals and meta-GGA functionals. The most successful combination of RECP and basis set has a basis-set incompleteness error of 1.7--2.4 kcal/mol for hybrid generalized gradient approximations, which is smaller than that of nonrelativistic NCBS calculations (whose average basis-set incompleteness error for hybrid functionals is 2.7--2.9 kcal/mol). The average basis-set incompleteness error in Hartree--Fock calculations is 1.0--4.4 kcal/mol for five of the ECP basis sets but is 5.8--10.8 kcal/mol for six others. }, + Author = {Xu, Xuefei and Truhlar, Donald G.}, + Date-Added = {2012-04-27 13:47:03 +0200}, + Date-Modified = {2012-04-27 13:47:18 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {80-90}, + Title = {Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200558j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200558j}} + +@article{Gib09, + Abstract = {In tandem: Employing a molecular dyad and a cobalt-based electrolyte gives a threefold-increase in open-circuit voltage (VOC) for a p-type NiO device (VOC=0.35 V), and a fourfold better energy conversion efficiency. Incorporating these improvements in a TiO2/NiO tandem dye-sensitized solar cell (TDSC), results in a TDSC with a VOC=0.91 V (see figure; CB=conductance band, VB= valence band).}, + Author = {Gibson, Elizabeth A. and Smeigh, Amanda L. and Le Pleux, Lo{\"\i}c and Fortage, J{\'e}r{\^o}me and Boschloo, Gerrit and Blart, Errol and Pellegrin, Yann and Odobel, Fabrice and Hagfeldt, Anders and Hammarstr{\"o}m, Leif}, + Date-Added = {2012-04-27 13:25:40 +0200}, + Date-Modified = {2012-04-27 13:25:55 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dye-sensitized solar cells, electrolytes, energy conversion, sustainable chemistry}, + Number = {24}, + Pages = {4402--4405}, + Publisher = {WILEY-VCH Verlag}, + Title = {A p-Type NiO-Based Dye-Sensitized Solar Cell with an Open-Circuit Voltage of 0.35 V}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200900423}} + +@article{Ehl93, + Author = {Ehlers, A.W. AND B{\"o}hme, M. AND Dapprich, S. AND Gobbi, A. AND H{\"o}llwarth, A. AND Jonas, V. AND K{\"o}hler, K.F. AND Stegmann, R. AND Veldkamp, A. AND Frenking, G.}, + Date-Added = {2012-04-27 12:52:12 +0200}, + Date-Modified = {2012-04-27 12:52:18 +0200}, + Journal = {Chem. Phys. Lett.}, + Owner = {anne-f}, + Pages = {111}, + Timestamp = {2012.04.27}, + Title = {Aset of f-polarizationfunctions for pseudo-potentialbasissets of the transitionmetalsScî—¸Cu, Yî—¸Ag and Laî—¸Au}, + Volume = {208}, + Year = {1993}} + +@article{Ste84, + Author = {Stevens, W. J. AND Basch, H. AND Krauss, M.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:08 +0200}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {6026-6033}, + Timestamp = {2012.04.27}, + Title = {Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms}, + Volume = {81}, + Year = {1984}} + +@article{Ste92, + Author = {Stevens, W. J. AND Krauss, M. AND Basch, H. AND Jasien, P. G.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:02 +0200}, + Journal = {Can. J. Chem.}, + Owner = {anne-f}, + Pages = {612-630}, + Timestamp = {2012.04.27}, + Title = {Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms}, + Volume = {70}, + Year = {1992}} + +@article{Cas11, + Abstract = {The key elements arising from different linkers between donor (D) and acceptor (A) fragments in D--Ï€--A organic dyes are computationally studied. Taking triarylamine and the cyanoacrylic acid fragments as donor and acceptor units, respectively, the role of the different separators is computationally explored by means of optimized geometries, frontier molecular orbitals, static polarizabilities and hyperpolarizabilities, excitation energies to the lowest excited singlet, the charge-transfer character of the transition, and simulated absorption spectra. The results are compared to two closely related sets of linkers. Electronic-structure calculations on the studied organic dyes are performed with the CIS(D) wave function based method and time-dependent density functional theory (ωB97, ωB97X, and ωPBEh functionals). Solvation effects are introduced with the polarizable continuum model (PCM).}, + Author = {Casanova, David}, + Date-Added = {2012-04-27 10:39:34 +0200}, + Date-Modified = {2012-04-27 10:48:35 +0200}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge transfer, density functional calculations, donor--acceptor systems, dyes/pigments, photophysics}, + Number = {16}, + Pages = {2979--2988}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Role of the Ï€ Linker in Donor--Ï€--Acceptor Organic Dyes for High-Performance Sensitized Solar Cells}, + Volume = {12}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100520}} + +@article{Qin08, + Abstract = { A successful model for the design of efficient dyes for p-type dye-sensitized solar cells (DSSCs) is presented. As an example, a novel and efficient organic dye containing a triphenylamine chromophore has been synthesized and successfully applied in a p-type DSSC. The highest incident photon-to-current conversion efficiency (IPCE) of 18% in the visible region has been obtained, which is the highest value so far in p-type DSSCs. This is remarkably high, considering that only 600 nm thin NiO mesoporous films were used as p-type DSSC electrodes. }, + Author = {Qin, Peng and Zhu, Hongjun and Edvinsson, Tomas and Boschloo, Gerrit and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:36:41 +0200}, + Date-Modified = {2012-04-27 10:48:48 +0200}, + Doi = {10.1021/ja8001474}, + Journal = {J. Am. Chem. Soc.}, + Number = {27}, + Pages = {8570-8571}, + Title = {Design of an Organic Chromophore for P-Type Dye-Sensitized Solar Cells}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8001474}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8001474}} + +@article{Yu12, + Abstract = { Exploring new p-type semiconductor nanoparticles alternative to the commonly used NiO is crucial for p-type dye-sensitized solar cells (p-DSSCs) to achieve higher open-circuit voltages (Voc). Here we report the first application of delafossite CuGaO2 nanoplates for p-DSSCs with high photovoltages. In contrast to the dark color of NiO, our CuGaO2 nanoplates are white. Therefore, the porous films made of these nanoplates barely compete with the dye sensitizers for visible light absorption. This presents an attractive advantage over the NiO films commonly used in p-DSSCs. We have measured the dependence of Voc on the illumination intensity to estimate the maximum obtainable Voc from the CuGaO2-based p-DSSCs. Excitingly, a saturation photovoltage of 464 mV has been observed when a polypyridyl Co3+/2+(dtb-bpy) electrolyte was used. Under 1 Sun AM 1.5 illumination, a Voc of 357 mV has been achieved. These are among the highest values that have been reported for p-DSSCs. }, + Author = {Yu, Mingzhe and Natu, Gayatri and Ji, Zhiqiang and Wu, Yiying}, + Date-Added = {2012-04-27 10:31:51 +0200}, + Date-Modified = {2012-04-27 10:33:25 +0200}, + Doi = {10.1021/jz3003603}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {1074-1078}, + Title = {p-Type Dye-Sensitized Solar Cells Based on Delafossite CuGaO2 Nanoplates with Saturation Photovoltages Exceeding 460 mV}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz3003603}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz3003603}} + +@article{Li10, + Author = {Li, Lin and Gibson, Elizabeth A. and Qin, Peng and Boschloo, Gerrit and Gorlov, Mikhail and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:26:33 +0200}, + Date-Modified = {2012-04-27 10:48:11 +0200}, + Doi = {10.1002/adma.200903151}, + Journal = {Adv. Mater.}, + Keywords = {Nickel oxide, Dye-sensitized solar cells, Energy conversion, Mesoporous Compounds, Photocathodes}, + Number = {15}, + Pages = {1759--1762}, + Publisher = {WILEY-VCH Verlag}, + Title = {Double-Layered NiO Photocathodes for p-Type DSSCs with Record IPCE}, + Volume = {22}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200903151}} + +@article{Pre11, + Abstract = {We have carried out theoretical investigation aiming at modelling the assessment of mechanisms of photoinduced processes in a recent p-type organic metal-free dye derived from the triphenylamine (P-1) structure. In the P-1 system{,} one uses the triphenylamine moiety as the electron donor{,} malononitrile as the electron acceptor{,} and a thiophene that plays the role of the conjugated chain. Basically{,} the difference between the P-1 dye and the common organic dyes used in the n-type DSSC field is the anchoring group located on the electron donor group. In a first step{,} DFT and TDDFT approaches have been exploited to calculate the key parameters controlling both the intramolecular charge transfer (ICT) and hole transfer rate constants in the Gurney-Gerischer-Marcus (GGM) formalism{,} for either a solvent-controlled adiabatic or a nonadiabatic electron transfer. These are: (i) the electronic coupling; (ii) the reorganization energies; and (iii) the variation of the Gibbs energy. The gathered results are in agreement with the experimental trends. (i) The vertical ICT excited states energy has been calculated at 2.67 eV{,} in perfect line with the experiment (2.65 eV). (ii) Two mechanisms can be conceived for the hole transfer and regeneration process. The first deals with the reduction of dye molecule at the excited state followed by an electron transfer from the reduced dye to the oxidized regenerator. The second implies a redox reaction between the excited dye and the oxidized regenerator{,} followed by an electron transfer from the cathode to the oxidized dye. (iii) Our theoretical investigation suggests that the first mechanism is dominant. Secondly{,} we propose structural modifications improving the TPA-based DSSCs hole transfer efficiency and we show that an additional -CN graft on the malononitrile unit combined to the functionalisation of the TPA moieties by -OMe groups (to give P-1b) should significantly improve the key parameters related to the electron injection. Indeed{,} for P-1b{,} we have noticed an increase of both the RLHE factor (0.907) and the injection driving force (-0.33 eV). This dye is therefore expected to be a very promising molecule in the p-type DSSC field.}, + Author = {Preat, Julien and Hagfeldt, Anders and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:13:31 +0200}, + Date-Modified = {2012-04-27 10:13:49 +0200}, + Doi = {10.1039/C1EE01638E}, + Issue = {11}, + Journal = {Energy Environ. Sci.}, + Pages = {4537-4549}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01638E}} + +@article{Pre10c, + Abstract = {The technology to convert sunlight into electric current by employing organic photovoltaic systems has been an issue of an intensive research over the last two decades and nowadays receives an increasing industrial interest. Dye-sensitised solar cells (DSSCs) provide a technically and economically credible alternative to the present well-known p-n junction or thin film photovoltaic devices. In this Perspective{,} we review the basic concepts of DSSCs and we specifically discuss the recent theoretical research aimed at optimising DSSC{'}s properties{,} as well as several of the controversial and emerging issues in this field.}, + Author = {Preat, Julien and Jacquemin, Denis and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:12:59 +0200}, + Date-Modified = {2012-04-27 10:13:13 +0200}, + Doi = {10.1039/C000474J}, + Issue = {7}, + Journal = {Energy Environ. Sci.}, + Pages = {891-904}, + Publisher = {The Royal Society of Chemistry}, + Title = {Towards new efficient dye-sensitised solar cells}, + Volume = {3}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C000474J}} + +@article{Ore91, + Author = {O'Regan, B. AND Graetzel, M.}, + Comment = {publication non accessible}, + Date-Added = {2012-04-27 09:58:12 +0200}, + Date-Modified = {2012-04-27 09:58:20 +0200}, + Journal = {Nature}, + Owner = {anne-f}, + Pages = {737-740}, + Timestamp = {2012.03.07}, + Title = {A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films}, + Volume = {353}, + Year = {1991}} + +@article{Iss10, + Abstract = { The absolute potential of the standard hydrogen electrode, SHE, was calculated on the basis of a thermodynamic cycle involving H2(g) atomization, ionization of H(g)* to H(g)+, and hydration of H+. The most up-to-date literature values on the free energies of these reactions have been selected and, when necessary, adjusted to the electron convention Fermi−Dirac statistics since both e− and H+ are fermions. As a reference state for the electron, we have chosen the electron at 0 K, which is the one used in computational chemistry. Unlike almost all previous estimations of SHE, ΔGaq⊖(H+) was used instead of the real potential, αaq(H+). This choice was made to obtain a SHE value based on the chemical potential, which is the appropriate reference to be used in theoretical computations of standard reduction potentials. The result of this new estimation is a value of 4.281 V for the absolute potential of SHE. The problem of conversion of standard reduction potentials (SRPs) measured or estimated in water to the corresponding values in nonaqeuous solvents has also been addressed. In fact, thermochemical cycles are often used to calculate SRPs in water versus SHE, and it is extremely important to have conversion factors enabling estimation of SRPs in nonaqueous solvents. A general equation relating E⊖ of a generic redox couple in water versus the SHE to the value of E⊖ in an organic solvent versus the aqueous saturated calomel electrode is reported. }, + Author = {Isse, Abdirisak A. and Gennaro, Armando}, + Date-Added = {2012-04-27 09:55:42 +0200}, + Date-Modified = {2012-04-30 11:08:58 +0200}, + Doi = {10.1021/jp100402x}, + Journal = {J. Phys. Chem. B}, + Number = {23}, + Pages = {7894-7899}, + Title = {Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100402x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100402x}} + +@article{Mar09b, + Author = {Marenich, A. V. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 09:24:11 +0200}, + Date-Modified = {2012-04-27 09:24:27 +0200}, + Journal = {J. Phys. Chem. B}, + Owner = {anne-f}, + Pages = {6378--6396}, + Timestamp = {2012.01.26}, + Title = {Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions}, + Volume = {113}, + Year = {2009}} + +@article{Roy08, + Author = {Roy, L. E. AND Batista, E. R. AND Hay, P. J.}, + Date-Added = {2012-04-27 09:22:20 +0200}, + Date-Modified = {2012-04-27 09:22:28 +0200}, + Journal = {Inorg. Chem.}, + Owner = {anne-f}, + Pages = {9228--9237}, + Timestamp = {2012.02.16}, + Title = {Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase}, + Volume = {47}, + Year = {2008}} + +@article{Hay85a, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:06 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {270--283}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg}, + Volume = {82}, + Year = {1985}} + +@article{Hay85b, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:14 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {284--298}, + Timestamp = {2012.04.19}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi}, + Volume = {82}, + Year = {1985}} + +@article{Hay85c, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:28 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {299--310}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals}, + Volume = {85}, + Year = {1985}} + +@article{Sha11b, + Author = {Sharkas, K. and Toulouse, J. and Savin, A.}, + Date-Added = {2012-04-26 14:30:37 +0200}, + Date-Modified = {2012-04-26 14:32:27 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {064113}, + Volume = {134}, + Year = {2011}} + +@misc{zzz-00-3, + Date-Added = {2012-04-26 14:20:06 +0200}, + Date-Modified = {2012-04-26 14:20:06 +0200}, + Note = {Average for the three TD functionals and ten molecules investigated.}} + +@misc{zz-00-4, + Date-Added = {2012-04-26 14:18:02 +0200}, + Date-Modified = {2012-04-26 14:19:33 +0200}} + +@article{Yam11, + Abstract = {The photophysics of indigo as well as of bispyrroleindigo{,} the basic chromophore of indigo{,} has been investigated with ab initio electronic-structure calculations. Vertical electronic excitation energies and excited-state potential-energy profiles have been calculated with the CASSCF{,} CASPT2 and CC2 methods. The calculations reveal that indigo and bispyrroleindigo undergo intramolecular single-proton transfer between adjacent N-H and C[double bond{,} length as m-dash]O groups in the 1[small pi][small pi]* excited state. The nearly barrierless proton transfer provides the pathway for a very efficient deactivation of the 1[small pi][small pi]* state via a conical intersection with the ground state. While a low-lying S1-S0 conical intersection exists also after double-proton transfer{,} the latter reaction path exhibits a much higher barrier. The reaction path for trans [rightward arrow] cis photoisomerization via the twisting of the central C[double bond{,} length as m-dash]C bond has been investigated for bispyrroleindigo. It has been found that the twisting of the central C[double bond{,} length as m-dash]C bond is unlikely to play a role in the photochemistry of indigo{,} because of a large potential-energy barrier and a rather high energy of the S1-S0 conical intersection of the twisted structure. These findings indicate that the exceptional photostability of indigo is the result of rapid internal conversion via intramolecular single-proton transfer{,} combined with the absence of a low-barrier reaction path for the generation of the cis isomer via trans [rightward arrow] cis photoisomerization.}, + Author = {Yamazaki, Shohei and Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2012-04-25 14:04:44 +0200}, + Date-Modified = {2012-04-25 14:04:51 +0200}, + Doi = {10.1039/C0CP01901A}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1618-1628}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular mechanisms of the photostability of indigo}, + Url = {http://dx.doi.org/10.1039/C0CP01901A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP01901A}} + +@article{Nag04b, + Abstract = {Excited-state dynamics and mechanisms of the rapid deactivation process of indigo carmine (InC) were investigated by means of femtosecond transient absorption spectroscopy and steady-state Raman spectroscopy. Solvent dependence of the excited-state lifetime revealed that intermolecular hydrogen-bonding with the solvent molecule is more effective than the intramolecular ones to accelerate the deactivation process. Steady-state Raman spectra in the low-frequency region indicated a loss of molecular planarity in protic solvents. It was concluded that the hydrogen-bonding in the excited state{,} which leads to the twisting around the central C[double bond{,} length as m-dash]C bond and/or to the out-of-plane deformation{,} was of crucial importance in the rapid deactivation.}, + Author = {Nagasawa, Yutaka and Taguri, Ryo and Matsuda, Hirohisa and Murakami, Masataka and Ohama, Mitsuo and Okada, Tadashi and Miyasaka, Hiroshi}, + Date-Added = {2012-04-25 14:01:55 +0200}, + Date-Modified = {2012-04-25 14:02:07 +0200}, + Doi = {10.1039/B409443C}, + Issue = {23}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5370-5378}, + Publisher = {The Royal Society of Chemistry}, + Title = {The effect of hydrogen-bonding on the ultrafast electronic deactivation dynamics of indigo carmine}, + Url = {http://dx.doi.org/10.1039/B409443C}, + Volume = {6}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B409443C}} + +@article{Mil98, + Abstract = {The present study was undertaken to investigate the potential of spectrophotometric and fluorimetric techniques for identifying the materials used in artistic paintings. Two classes of organic colorants were examined, anthraquinoid and indigoid dyes, in their naturally occurring and synthetic forms. Absorption and fluorescence spectra were recorded in both solution and solid layer using linseed oil as a binder. Fluorescence quantum yields were determined. A non-destructive, instrumental set-up to record fluorescence spectra on painted surfaces was successfully tested. The solvent effects on the spectra of the dyes are interpreted in terms of intra- and inter-molecular hydrogen-bonding interactions. Molecular aggregation of indigo was investigated in dichloroethane solution and assigned to a dimer. The spectra recorded from the painted surfaces are broader than in solution. However, the emission spectra are still suitable to identify the colorants.}, + Author = {C Miliani and A Romani and G Favaro}, + Date-Added = {2012-04-25 14:00:09 +0200}, + Date-Modified = {2012-04-25 14:00:26 +0200}, + Doi = {10.1016/S1386-1425(97)00240-0}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Fluorimetry}, + Number = {4}, + Pages = {581--88}, + Title = {A spectrophotometric and fluorimetric study of some anthraquinoid and indigoid colorants used in artistic paintings}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Volume = {54}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(97)00240-0}} + +@article{Ron12b, + Abstract = { The photoreaction of indigo and two other derivatives in its reduced (leuco) form was investigated by absorption and fluorescence (steady-state and time-resolved) techniques. The fluorescence quantum yield (Ï•F) dependence with the UV irradiation time was found to increase up to a value of Ï•F ≈ 0.2--0.3 (after 16 min) for indigo and Ï•F = 0.2 (at ∼150 min) for its derivative 4,4′-dibutoxy-7,7′-dimethoxy-5,5′-dinitroindigo (DBMNI). With a model compound, where rotation around the central C--C bond is blocked, the Ï•F value was found constant with the UV irradiation time. Time-resolved fluorescence revealed that initially the decays are fitted with a biexponential law (with 0.12 and 2.17 ns), ending with an almost monoexponential decay (∼2.17 ns). Quantum yields for the isomerization photoreaction (Ï•R) were also obtained for indigo and DBMNI with values of 0.9 and 0.007, respectively. The results are rationalized in terms of a photoisomerization (conversion) reaction occurring in the first excited singlet state of trans to cis forms of leuco indigo. }, + Author = {Rond{\~a}o, R. and Seixas de Melo, J. and Melo, M. J. and Parola, A. J.}, + Date-Added = {2012-04-25 13:51:53 +0200}, + Date-Modified = {2012-04-25 13:52:03 +0200}, + Doi = {10.1021/jp211996f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp211996f}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2826-2832}, + Title = {Excited-State Isomerization of Leuco Indigo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp211996f}} + +@article{Ron12, + Abstract = {A comprehensive investigation of the solution photophysics of a 5{,}5[prime or minute]-methylene-bridged polymeric indigo{,} a statistical copolymer consisting of indigo and N-acetylindigo units{,} was performed in organic solvents at room temperature and further compared with indigo. A complete spectral and photophysical characterization based on photoacoustic calorimetry{,} steady-state and time-resolved fluorescence data was undertaken. A fluorescence quantum yield of 0.00037 and an intersystem crossing singlet-to-triplet quantum yield of 0.006 (close to the value for indigo) were obtained{,} leading to a value of 0.9936 for the S1 [long arrow{,} wavy then straight] S0 internal conversion (IC) quantum yield. Spectral and photophysical characteristics similar to indigo were obtained with{,} however{,} a special signature: it (mainly) decays single exponentially (in contrast with indigo{,} found to decay bi-exponentially){,} with a decay time value of 40-50 ps and an even more efficient S1 [long arrow{,} wavy then straight] S0 IC deactivation channel{,} related to an efficient energy migration within an energetic ladder of the polymer chromophoric segments. The photochemistry of this polymer{,} namely the degradation under light excitation{,} was also investigated and the obtained photoreaction quantum yield ([curly or open phi]R) in DMF was found to be 0.003{,} which is lower than the previously determined value for indigo in the same solvent ([curly or open phi]R = 0.0078). The overall data indicate that although the polymer and indigo have a close finger-print{,} the former is more stable which is suggested to be due to the additional intramolecular energy transfer process (within different chromophoric units) found with the polymer.}, + Author = {Rondao, R. and de Melo, J. Seixas and Schaberle, F. A. and Voss, G.}, + Date-Added = {2012-04-25 13:51:05 +0200}, + Date-Modified = {2012-04-25 13:51:10 +0200}, + Doi = {10.1039/C2CP23266A}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1778-1783}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state characterization of a polymeric indigo}, + Url = {http://dx.doi.org/10.1039/C2CP23266A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23266A}} + +@article{Ron10b, + Abstract = {A comprehensive characterization of the electronic spectral and photophysical properties of the leuco (reduced) form of several indigo derivatives, including indigo and Tyrian Purple, with di-, tetra-, and hexa-substitution, was obtained in solution. The characterization involves absorption, fluorescence, and triplet--triplet absorption spectra, together with quantitative measurements of quantum yields of fluorescence, Ï•F (0.46--0.04), intersystem crossing, Ï•T (0.013--0.034), internal conversion, Ï•IC, and the corresponding lifetimes. The position and degree of substitution promote differences in the spectral and photophysical properties displayed by the investigated leuco derivatives. The Ï•F values are about two orders of magnitude higher than those previously obtained for the corresponding keto forms. Also in contrast with the behavior found for the keto forms, the S1∼∼→T1 intersystem crossing is an efficient route for the excited-state deactivation channel. These findings strengthen the fact that, in contrast to keto indigo where the internal conversion dominates the deactivation of the excited-state, with leuco indigo (and derivatives), the excited state deactivation involves competition between internal conversion, triplet state formation, and fluorescence. A time-resolved investigation of one of the compounds in glycerol showed the presence of a photoisomerization process.}, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Voss, Gundula}, + Date-Added = {2012-04-25 13:49:02 +0200}, + Date-Modified = {2012-04-25 13:49:09 +0200}, + Doi = {10.1002/cphc.201000082}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, dyes/pigments, indigo, photophysics, redox chemistry}, + Number = {9}, + Pages = {1903--1908}, + Publisher = {WILEY-VCH Verlag}, + Title = {Characterization of the Excited States of Indigo Derivatives in their Reduced Forms}, + Url = {http://dx.doi.org/10.1002/cphc.201000082}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000082}} + +@article{Ron10, + Abstract = { A comprehensive investigation of the electronic spectral and photophysical properties of the oxidized form of indigo, dehydroindigo (DHI), has been carried out in solution at 293 K. It is shown that dehydroindigo readily converts into its neutral keto form, the blue indigo, in a process which depends on the solvent and water content of the medium. DHI was investigated in toluene, in benzene, and in methanol and it was found that both the oxidized and the keto indigo forms are present in solution. In marked contrast to what has been found for keto-indigo, where the internal conversion channel dominates >99% of the excited state deactivation, or with the fully reduced leuco-indigo, where fluorescence, internal conversion, and singlet-to-triplet intersystem crossing coexist, in the case of DHI in toluene and benzene, the dominant excited state deactivation channel involves the triplet state. Triplet state yields (Ï•T) of 70−80%, with negligible fluorescence (≤0.01%) are observed in these solvents. In methanol the Ï•T value decreases to ∼15%, with an increase of the fluorescence quantum yield to 2%, which makes these processes competitive with the S1 ⇠S0 internal conversion deactivation process. The data are experimentally compatible with the existence of a lowest lying singlet excited state of n,Ï€* origin in toluene and of Ï€,Ï€* origin in methanol. A time-resolved investigation in the picosecond time domain suggests that the emission of DHI involves three interconnected species (involving rotational isomerism), with relative contributions depending on the emission wavelength. DFT calculations (B3LYP 6-31G** level) were performed in order to characterize the electronic ground (S0) and excited singlet (S1) and triplet (T1) states of DHI. The HOMO−LUMO transition was found to accompany an n → Ï€* transition of the oxygen nonbonding orbitals to the central CC and adjacent C−N bonds. Calculations also revealed that in S0 the two indole-like moieties deviate from planarity from ca. 20$\,^{\circ}$, whereas in S1 and T1 the predicted structure is basically planar; a gradual decrease of the carbon−carbon central bond distance is seen in the order S0, S1, T1. An additional study on the blue pigment Maya Blue was made, and the comparison between the solid-state spectra of indigo, DHI, and Maya Blue suggests that, in line with recent investigations, DHI is present together with indigo in Maya Blue. These results are relevant to the discussion of the involvement of dehydroindigo in the palette of colors of the ancient Maya Blue pigment. }, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Bonif{\'a}cio, Vasco D. B. and Melo, Maria J.}, + Date-Added = {2012-04-25 13:47:01 +0200}, + Date-Modified = {2012-04-25 13:56:08 +0200}, + Doi = {10.1021/jp907718k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907718k}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {1699-1708}, + Title = {Dehydroindigo, the Forgotten Indigo and Its Contribution to the Color of Maya Blue}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907718k}} + +@article{Sei07, + Author = {Seixas de Melo, J. S. and Burrows, Hugh D. and Serpa, Carlos and Arnaut, Luis G.}, + Date-Added = {2012-04-25 13:41:30 +0200}, + Date-Modified = {2012-04-25 13:55:38 +0200}, + Doi = {10.1002/anie.200604679}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {calorimetry, dyes/pigments, kinetics, photochemistry, radiolysis}, + Number = {12}, + Pages = {2094--2096}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Triplet State of Indigo}, + Url = {http://dx.doi.org/10.1002/anie.200604679}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200604679}} + +@article{Nga07, + Abstract = {The electronic structure of indigo was determined using B3LYP functional and different basis sets. The first triplet 3Au (C2h) state of indigo is characterized by the singlet{\^a}€``triplet gaps of {\^I}''ET{\^a}€``S(vertical) = 1.23 eV and {\^I}''ET{\^a}€``S(adiabatic) = 0.95 eV (recent experiment: 1.04 {\^A}$\pm$ 0.1 eV). The vertical S1{\^a}€``T1 gap amounts to 1.0 eV (exptl: 0.91 {\^A}$\pm$ 0.1 eV). The electron localization function (ELF) and spin density analysis show that the singlet{\^a}€``triplet excitation is accompanied by a migration of electrons from the CC bond and N-atoms to the adjacent C{\^a}€``C and C{\^a}€``N bonds. A low ionization energy is confirmed for indigo IEa = 6.9 eV.}, + Author = {Vu Thi Ngan and G. Gopakumar and Tran Thanh Hue and Minh Tho Nguyen}, + Date-Added = {2012-04-25 13:39:35 +0200}, + Date-Modified = {2012-04-25 13:39:49 +0200}, + Doi = {10.1016/j.cplett.2007.10.015}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1{\^a}€``3}, + Pages = {11 - 17}, + Title = {The triplet state of indigo: Electronic structure calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Volume = {449}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.10.015}} + +@article{Sei06b, + Abstract = { Spectral and photophysical properties of the indigo derivative Cibalackrot in keto and reduced (leuco) forms were studied by absorption spectra, fluorescence and pulse radiolysis and compared with the structurally similar indigo. With the keto form of this dye, fluorescence (φF = 0.76) and intersystem crossing (φT = 0.11) are dominant, whereas with indigo, efficient internal conversion (φIC = 0.99) is observed, probably involving proton transfer through intramolecular hydrogen bonds. With Cibalackrot, this pathway is blocked, supporting the above model for indigo. With the reduced form of Cibalackrot, more than 98% of the absorbed quanta are dissipated through S1 ∼∼→ S0 internal conversion, which contrasts with leuco-indigo, where fluorescence (φF = 0.35), internal conversion (φIC = 0.53) and intersystem crossing (φT = 0.125) are found to be competitive. In addition, a synthetic precursor of Cibalackrot (preCiba) was also investigated. This has a rigid molecular structure (with a moiety identical to Cibalackrot and the other to indigo), but intra- or intermolecular proton transfer is allowed between adjacent carbonyl and N−H groups. With this precursor in its keto structure the photophysical parameters are generally very close to those of the keto form of indigo, and different from those of Cibalackrot. A more detailed investigation of the time-decay profiles of preCiba in dioxane (and with added water and D2O) has shown that these follow biexponential laws with a shorter component of 14−25 ps, which appears associated with a risetime at longer wavelength emissions (and to a positive preexponential at shorter emission wavelengths) and a longer lived (decay) component of 104−130 ps. In the steady-state spectra of preCiba, the variation with temperature reveals a blue shift of the emission maxima, which is interpreted as the presence (simultaneous emission) of two species (keto and enol) in the excited state. Indigo and deuterated indigo are also found to present a similar behavior. The overall data are interpreted as to be due to an excited-state process involving the proton transfer between keto and enol forms. Rate constants with values of 7 × 1010 s-1 for preCiba and 1.6 × 1011 s-1 for deuterated indigo were obtained. This inverse isotope effect is justified on the basis of the proposed model for proton-transfer excited-state deactivation. }, + Author = {Seixas de Melo, J. and Rond{\~a}o, R. and Burrows, H. D. and Melo, M. J. and Navaratnam, S. and Edge, R. and Voss, G.}, + Date-Added = {2012-04-25 13:34:40 +0200}, + Date-Modified = {2012-04-25 13:34:52 +0200}, + Doi = {10.1021/jp057451w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp057451w}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13653-13661}, + Title = {Photophysics of an Indigo Derivative (Keto and Leuco Structures) with Singular Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp057451w}} + +@article{Ama11c, + Abstract = {The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. + +The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. + +The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes{\^a}€{\texttrademark} spectroscopic properties of interest in the cultural heritage field.}, + Author = {Anna Amat and Francesca Rosi and Costanza Miliani and Antonio Sgamellotti and Simona Fantacci}, + Date-Added = {2012-04-25 11:26:34 +0200}, + Date-Modified = {2012-04-25 13:56:43 +0200}, + Doi = {10.1016/j.molstruc.2010.11.046}, + Issn = {0022-2860}, + Journal = {J. Mol. Strcut.}, + Keywords = {Hydrogen bond}, + Pages = {43--51}, + Title = {Theoretical and experimental investigation on the spectroscopic properties of indigo dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Volume = {993}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2010.11.046}} + +@article{Til09, + Abstract = { Car−Parrinello structural optimizations of realistic models of the Maya Blue (MB) hybrid material are combined with TDDFT calculations of the electronic excitation spectra to identify the nature of the fundamental guest−host interactions leading to the unusual stability of this pigment. The comparison with the features of the experimental visible spectrum reveals that the main mode of interaction between the host solid (the palygorskite clay) and the guest molecule (the organic indigo dye) involves the coordination of the carbonyl group of the dye by Al3+ ions exposed at the edge of the palygorskite tunnels. Analogous Mg2+−dye interactions which do not strongly affect the MB visible spectrum can also be present. Thermal treatment used in the preparation of the pigment appears therefore essential to release some of the structural water molecules tightly bound to the Al3+ ions in the internal clay surface, thus leaving them available to coordinate the organic molecule. Moderate heating also favors the oxidation of indigo to dehydroindigo (DHI): the spectral features of the latter complex with Al3+ are in remarkable agreement with the experimental spectrum, thus confirming the substantial role of DHI in the properties of Maya Blue. }, + Author = {Tilocca, Antonio and Fois, Ettore}, + Date-Added = {2012-04-25 11:24:20 +0200}, + Date-Modified = {2012-04-25 11:24:31 +0200}, + Doi = {10.1021/jp810945a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp810945a}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {8683-8687}, + Title = {The Color and Stability of Maya Blue: TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp810945a}} + +@article{Arn05, + Author = {Arnold, D. E.}, + Date-Added = {2012-04-25 10:58:50 +0200}, + Date-Modified = {2012-04-25 10:59:32 +0200}, + Journal = {Ancient Mesoamerica}, + Pages = {51--62}, + Title = {MAYA BLUE AND PALYGORSKITE: A second possible pre-Columbian source}, + Volume = {16}, + Year = {2005}} + +@article{San06, + Abstract = {Maya blue is an organo-clay artificial pigment composed of indigo and palygorskite. It was invented and frequently used in Mesoamerica in ancient times (eighth to 16th centuries). We analyse in this paper one of the characteristics of Maya blue that has attracted the attention of scientists since its rediscovery in 1931: its high stability against chemical aggression (acids, alkalis, solvents, etc.) and biodegradation, which has permitted the survival of many works of art for centuries in hostile environments, such as the tropical forest. We have reproduced the different methods proposed to produce a synthetic pigment with the characteristics of the ancient Maya blue. The stability of the pigments produced using either palygorskite or sepiolite has been analysed by performing acid attacks of different intensities. The results are analysed in terms of pigment decolouration and destruction of the clay lattice, revealed by X-ray diffraction. Palygorskite pigments are much more resistant than sepiolite pigments. It is shown that indigo does not protect the clay lattice against acid aggression. We show that Maya blue is an extremely resistant pigment, but it can be destroyed using very intense acid treatment under reflux.}, + Author = {Sanchez Del Rio, M. and Martinetto, P. and Reyes-Valerio, C. and Dooryhee, E. and Suarez, M.}, + Date-Added = {2012-04-25 10:57:47 +0200}, + Date-Modified = {2012-04-25 11:12:06 +0200}, + Doi = {10.1111/j.1475-4754.2006.00246.x}, + Issn = {1475-4754}, + Journal = {Archaeometry}, + Keywords = {MAYA BLUE, PIGMENT, PALYGORSKITE, SEPIOLITE, INDIGO, ACID RESISTANCE}, + Number = {1}, + Pages = {115--130}, + Publisher = {Blackwell Publishing Ltd}, + Title = {SYNTHESIS AND ACID RESISTANCE OF MAYA BLUE PIGMENT*}, + Url = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}, + Volume = {48}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}} + +@article{Coh01, + Author = {Cohen, A. J. and Handy, N. C.}, + Date-Added = {2012-04-24 14:44:00 +0200}, + Date-Modified = {2018-03-20 12:30:25 +0000}, + Journal = {Mol. Phys.}, + Pages = {607--615}, + Title = {Dynamic Correlation}, + Volume = {99}, + Year = {2001}} + +@article{Jac12d, + Author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2012-04-24 14:13:06 +0200}, + Date-Modified = {2016-01-06 13:06:02 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2359--2372}, + Title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Mar11b, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G. and Guido, Ciro G. and Mennucci, Benedetta and Scalmani, G. and Frisch, Michael J.}, + Date-Added = {2012-04-23 16:38:08 +0200}, + Date-Modified = {2014-05-05 16:16:34 +0000}, + Journal = {Chem. Sci.}, + Pages = {2143--2161}, + Title = {Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model}, + Volume = {2}, + Year = {2011}} + +@article{Cam99b, + Author = {Cammi, R. and Mennucci, B.}, + Date-Added = {2012-04-11 19:00:46 +0200}, + Date-Modified = {2016-01-14 14:15:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9877--9886}, + Title = {The linear Response Theory for the Polarizable Continuum Model}, + Volume = {110}, + Year = {1999}} + +@article{Jaq07, + Abstract = { We present results of density functional calculations for the standard reduction potential of the Ru3+|Ru2+ couple in aqueous solution. The metal cations are modeled as [Ru(H2O)n]q+ surrounded by continuum solvent (q = 2, 3; n = 6, 18). The continuum model includes bulk electrostatic polarization as well as atomic surface tensions accounting for the deviation of the second or third hydration shell from the bulk. After consideration of 37 density functionals with 5 different basis sets, it has been found that hybrid and hybrid meta functionals provide the most accurate predictions for the [Ru(H2O)n]q+ geometries and for the corresponding reduction potential in comparison with available experimental data. The gas-phase ionization potentials of [Ru(H2O)n]2+ calculated by density functional theory are also compared to results of ab initio computations using second-order M{\o}ller−Plesset perturbation theory. The difference in solvation free energies of Ru3+ and Ru2+ varies from −10.56 to −10.99 eV for n = 6 and from −6.83 to −7.45 eV for n = 18 depending on the density functional and basis set quality. The aqueous standard reduction potential is overestimated when only the first solvation shell is treated explicitly and is underestimated when the first and second solvation shells are treated explicitly. }, + Author = {Jaque, Pablo and Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:45:23 +0200}, + Date-Modified = {2012-04-27 09:50:05 +0200}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {5783-5799}, + Title = {Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp066765w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp066765w}} + +@article{Kel06, + Abstract = { Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. J.; Earhart, A. D.; Coe, J. V. J. Phys. Chem. A 1998, 102, 7787), who applied the cluster pair approximation to a less diverse and smaller data set of ions. We agree with previous workers who advocated the value of −265.9 kcal/mol for the absolute aqueous solvation free energy of the proton. Considering the uncertainties associated with the experimental gas-phase free energies of ions that are required to use the cluster pair approximation as well as analyses of various subsets of data, we estimate an uncertainty for the absolute aqueous solvation free energy of the proton of no less than 2 kcal/mol. Using a value of −265.9 kcal/mol for the absolute aqueous solvation free energy of the proton, we expand and update our previous compilation of absolute aqueous solvation free energies; this new data set contains conventional and absolute aqueous solvation free energies for 121 unclustered ions (not including the proton) and 147 conventional and absolute aqueous solvation free energies for 51 clustered ions containing from 1 to 6 water molecules. When tested against the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data. }, + Author = {Kelly, Casey P. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:44:16 +0200}, + Date-Modified = {2012-04-27 09:49:54 +0200}, + Doi = {10.1021/jp063552y}, + Journal = {J. Phys. Chem. B}, + Number = {32}, + Pages = {16066-16081}, + Title = {Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp063552y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp063552y}} + +@article{Fan03, + Author = {Fantacci, S. and De Angelis, F. and Selloni, A.}, + Date-Added = {2012-04-08 17:45:45 +0200}, + Date-Modified = {2012-04-08 17:45:59 +0200}, + Journal = {J. Am. Chem. Soc.}, + Owner = {anne-f}, + Pages = {4381--4387}, + Timestamp = {2012.02.28}, + Title = {Absorption Spectrum and Solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory}, + Volume = {125}, + Year = {2003}} + +@article{Lew04, + Author = {Lewis, A. and Bumpus, J. A. and Truhlar, D. G. and Cramer, C. J.}, + Date-Added = {2012-04-08 17:42:01 +0200}, + Date-Modified = {2012-04-08 17:42:26 +0200}, + Journal = {J. Chem. Educ.}, + Number = {4}, + Owner = {anne-f}, + Pages = {596--604}, + Timestamp = {2011.12.06}, + Title = {Molecular modeling of environmentally important processes: Reduction potentials}, + Volume = {81}, + Year = {2004}} + +@article{Pel11, + Author = {Pellegrin, Y. and Pleux, L. L. and Blart, E. and Renaud, A. and Chavillon, B. and Szuwarski, N. and Boujtita, M. and Cario, L. and Jobic, S. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2012-04-08 17:23:20 +0200}, + Date-Modified = {2013-11-13 10:06:25 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {235-242}, + Timestamp = {2011.11.30}, + Title = {Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups}, + Volume = {219}, + Year = {2011}} + +@article{Han91, + Author = {Hansch, Corwin. and Leo, A. and Taft, R. W.}, + Date-Added = {2012-04-06 20:24:59 +0200}, + Date-Modified = {2012-04-06 20:25:14 +0200}, + Doi = {10.1021/cr00002a004}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00002a004}, + Journal = {Chem. Rev.}, + Number = {2}, + Pages = {165-195}, + Title = {A survey of Hammett substituent constants and resonance and field parameters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Volume = {91}, + Year = {1991}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00002a004}} + +@article{She98, + Abstract = {AM1 calculations are performed to study the non-linear optical properties of push-pull polyenes. On adopting different donor and acceptor groups in hexatriene a set of hexatriene derivatives is obtained whose bond length alternations (BLA) are calculated to be -0.070 to 0.110 A{,} ranging from a charge-separated form to a neutral polyene form. Another parameter{,} [small delta]DA[prime or minute] is also introduced to characterize the effectiveness of donor-acceptor pairs. The relationships between the polarizabilities and [small delta]DA[prime or minute] or BLA are investigated{,} giving an insight into the electronic origin of the linear and non-linear responses of these donor-acceptor substituted polyene molecules. The results may provide structural guides on selecting donor and acceptor groups for synthesizing molecules with desired non-linear optical (NLO) properties.}, + Author = {Sheng, Yinghong and Jiang, Yuansheng and Wang, Xiao-Chuan}, + Date-Added = {2012-04-06 20:15:33 +0200}, + Date-Modified = {2012-04-06 20:15:38 +0200}, + Doi = {10.1039/A703928J}, + Issue = {1}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {47-52}, + Publisher = {The Royal Society of Chemistry}, + Title = {AM1 study of the relationship between the donor-acceptor strength and the polarizabilities of push-pull polyenes}, + Url = {http://dx.doi.org/10.1039/A703928J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A703928J}} + +@article{Bad05, + Author = {Badaeva, E. A. and Tomofeeva, T. V. and Masunov, A. and Tretiak, S.}, + Date-Added = {2012-04-06 20:11:30 +0200}, + Date-Modified = {2012-04-06 20:12:24 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {7276--7284}, + Title = {Role of Donor-Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes: A TD-DFT Study}, + Volume = {109}, + Year = {2005}} + +@article{Mon11b, + Abstract = {The absorption spectrum of spinach plastocyanin protein is studied at time dependent density functional theory level. The reversible copper I{\^a}€``copper II oxido-reduction is also taken into account and the role of the protein is considered. The effects of the macromolecule environment are taken into account by a hybrid quantum mechanics/molecular mechanics method. The electrostatic interactions between the active site and the rest of the molecule have been shown to modify greatly the properties of the system and non-equilibrium polarization response of the protein environment to the transition has been considered in our model by the inclusion of a dielectric constant in the molecular mechanical part. The geometrical effects have also been considered by comparing results in the protein with simple isolated model systems. Particular attention is devoted to the intense 600 nm absorption band, and both oxidized (copper II) and reduced (copper I) systems have been studied. The nature of the excited states has been analyzed by using natural transition orbitals formalism. The redox properties of the protein have been analyzed by comparison of oxidized and reduced system, and the easy electron transfer is explained by the fact that the coordination geometry of the copper ion is constrained by the protein structure.}, + Author = {Antonio Monari and Thibaut Very and Jean-Louis Rivail and Xavier Assfeld}, + Date-Added = {2012-04-06 18:29:54 +0200}, + Date-Modified = {2013-12-18 20:10:25 +0000}, + Doi = {10.1016/j.comptc.2011.11.026}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Redox properties}, + Pages = {119--125}, + Title = {A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.11.026}} + +@article{Kat10, + Abstract = { Recently, branching and click chemistry strategies have been combined to design a series of optically active chromophores built from triazole moieties. These triazole-based multipolar chromophores have been shown to be promising candidates for two-photon absorption (TPA) transparency optimization in perspective of optical limiting in the visible region. In this work, the nature of one- and two-photon absorption properties in a family of triazole-based chromophores has been investigated using hybrid time-dependent density functional theory (TD-DFT). We use recent extensions of TD-DFT to determine nonlinear optical responses and natural transition orbitals to analyze the underlying electronic processes. Our results are also interpreted in the framework of the Frenkel exciton model. In agreement with experimental data, we found that introducing a triazole moiety into multibranched chromophores substantially modifies their optical behavior due to changes in electronic delocalization and charge-transfer properties between donating end groups and the branching center that can be controlled by the triazole ring. Structural conformations via modulation of the torsion between phenyl and triazole rings significantly alter the excited state electronic structure. Moreover, isomer positioning also greatly influences both linear and nonlinear optical responses such as TPA. Our theoretical findings allow elucidation of these differences and contribute to the general understanding of structure−property relations. Consequently, the interplay of donor/acceptor strength, triazole regioisomerism, and branching are shown to provide flexible means allowing for precise tuning of both linear and nonlinear optical responses, thus opening new perspectives toward synergic TPA architectures. }, + Author = {Katan, Claudine and Blanchard-Desce, Mireille and Tretiak, Sergei}, + Date-Added = {2012-04-06 17:59:25 +0200}, + Date-Modified = {2012-04-06 17:59:36 +0200}, + Doi = {10.1021/ct1004406}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1004406}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3410-3426}, + Title = {Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1004406}} + +@article{Mar03, + Author = {Martin, R. L.}, + Date-Added = {2012-04-06 17:57:20 +0200}, + Date-Modified = {2012-08-27 14:13:00 +0200}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4775--4777}, + Title = {Natural transition orbitals}, + Volume = {118}, + Year = {2003}} + +@article{Bro72, + Abstract = {Rational syntheses are described of a number of new 22 [small pi]-electron macrocycles containing pyrrole{,} furan{,} and thiophen rings and one or two direct links. A further example of the sulphur extrusion process applied to macrocycle synthesis is provided. N.m.r. studies are used to show that all the macrocycles are aromatic{,} and they all contain intense Soret type bands in their visible spectra. The dioxasapphyrin does not form metal complexes and shows remarkable rate differences in the electrophilic deuteriation of the -positions.}, + Author = {Broadhurst, M. J. and Grigg, R. and Johnson, A. W.}, + Date-Added = {2012-04-02 14:55:47 +0200}, + Date-Modified = {2012-04-02 14:55:54 +0200}, + Doi = {10.1039/P19720002111}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 1}, + Pages = {2111-2116}, + Publisher = {The Royal Society of Chemistry}, + Title = {The synthesis of 22 [small pi]-electron macrocycles. Sapphyrins and related compounds}, + Url = {http://dx.doi.org/10.1039/P19720002111}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P19720002111}} + +@article{Bau83, + Author = {Bauer, Victor J. and Clive, Derrick L. J. and Dolphin, David and Paine, John B. and Harris, Francis L. and King, Michael M. and Loder, John and Wang, Shen Wei Chien and Woodward, Robert Burns}, + Date-Added = {2012-04-02 14:53:51 +0200}, + Date-Modified = {2012-04-02 14:54:27 +0200}, + Doi = {10.1021/ja00359a012}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00359a012}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {6429-6436}, + Title = {Sapphyrins: novel aromatic pentapyrrolic macrocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Volume = {105}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00359a012}} + +@article{Ses98, + Abstract = { The synthesis of 16,20-dipropyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (8), a stable isomer of smaragdyrin ([22]pentaphyrin(1.1.0.1.0)), and 9, a furan-containing analogue of 8, are reported. These two new expanded porphyrins were characterized in solution using UV−vis and 1H and 13C NMR spectroscopic means and in the solid state via single-crystal X-ray diffraction analysis. }, + Author = {Sessler, Jonathan L. and Davis, Julian M. and Lynch, Vincent}, + Date-Added = {2012-04-02 14:49:36 +0200}, + Date-Modified = {2012-04-02 14:49:44 +0200}, + Doi = {10.1021/jo981019b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo981019b}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {7062-7065}, + Title = {Synthesis and Characterization of a Stable Smaragdyrin Isomer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Volume = {63}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo981019b}} + +@article{Nar99, + Abstract = { A synthetic access to the first members of expanded corroles 1 and 2 is achieved through formation of two direct pyrrole−pyrrole links by an oxidative coupling reaction. Spectroscopic and structural analysis reveal that 1 and 2 are 22Π aromatic macrocycles despite the nonplanar structure and properties resemble that of isocorroles rather than 22Π sapphyrins. }, + Author = {Narayanan, Seenichamy Jeyaprakash and Sridevi, Bashyam and Chandrashekar, Tavarekere K. and Englich, Ulrich and Ruhlandt-Senge, Karin}, + Date-Added = {2012-04-02 14:47:32 +0200}, + Date-Modified = {2012-04-02 14:48:13 +0200}, + Doi = {10.1021/ol990108n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol990108n}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {587-590}, + Title = {Core-Modified Smaragdyrins:  First Examples of Stable Meso-Substituted Expanded Corrole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol990108n}} + +@article{Gor01b, + Abstract = { Spectral and theoretical techniques were applied to investigate the electronic structure and spectra of two recently synthesized pentapyrrolic macrocycles, isomers of smaragdyrin:  16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (1) and 16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-5-oxa-[22]pentaphyrin-(1.1.1.0.0) (2). Combined use of linear dichroism, magnetic circular dichroism, fluorescence anisotropy and INDO/S calculations resulted in the location and assignments of a number of electronic transitions (eleven for 1 and seven for 2). Even though the spectral pattern differs somewhat from that characteristic of most porphyrins, the results show that the four lowest excited electronic singlet states of both compounds are very well described by a four-orbital model, widely used for the interpretation of spectra in this type of compounds. Fluorescence and transient absorption/bleaching measurements enabled the determination of the rate constants of the radiative and nonradiative S1 depopulation processes. These photophysical properties are consistent with a rigid, nearly planar excited state geometry that is essentially unchanged with respect to the ground-state structure. }, + Author = {Gorski, A. and Lament, B. and Davis, J. M. and Sessler, J. and Waluk, J.}, + Date-Added = {2012-04-02 14:46:29 +0200}, + Date-Modified = {2012-04-02 14:46:42 +0200}, + Doi = {10.1021/jp004255a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp004255a}, + Journal = {J. Phys. Chem. A}, + Number = {20}, + Pages = {4992-4999}, + Title = {Electronic States of a Novel Smaragdyrin Isomer:  Polarized Spectroscopy and Theoretical Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp004255a}} + +@article{Ven04, + Abstract = {Ferrocenyl macrocyclic conjugates involving 22Ï€ oxasmaragdyrins and 18Ï€ oxacorroles have been synthesized and characterized. The direct covalent linkage of the ferrocenyl moiety to the meso position of the macrocycle is achieved by simple oxidative coupling of appropriate precursors with trifluoroacetic acid as catalyst. The electronic coupling between the ferrocenyl moiety and the macrocyclic Ï€ system is apparent from: a) the red shifts (293--718 cm−1) of the Soret and Q-bands in the electronic absorption spectra of ferrocenyl conjugates; b) the shift of oxidation potentials (50--130 mV) of both the ferrocene and the corrole rings to the positive potentials; and c) considerable shortening of the CC bond which connects the ferrocene and the meso-carbon atom of the macrocycle. The single-crystal X-ray structure of oxasmaragdyrin--ferrocene conjugate 9 reveals the planarity of the 22Ï€ skeleton with very small deviations of the meso-carbon atoms. The meso-ferrocenyl substituent has a small dihedral angle of 38$\,^{\circ}$, making way for mixing of the molecular orbitals of the ferrocene and the macrocycle. However, the other two meso substituents are almost perpendicular to the mean plane, defined by the three meso carbon atoms. Classical CHâ‹…â‹…â‹…O and nonclassical CHâ‹…â‹…â‹…Ï€ interactions lead to a two-dimensional supramolecular network. Ferrocene--smaragdyrin conjugate 9 bonds to a chloride ion in the protonated form and a rhodium(i) ion in the free base form. Nonlinear optical measurements reveal a larger nonlinear refractive index (−5.83×10−8 cm2 W−1) and figure of merit (2.28×10−8 cm3 W−1) for the rhodium smaragdyrin--ferrocene conjugate 19 than for the others, suggesting its possible application in optical devices.}, + Author = {Venkatraman, Sundararaman and Kumar, Rajeev and Sankar, Jeyaraman and Chandrashekar, Tavarekere K. and Sendhil, Kaladevi and Vijayan, C. and Kelling, Alexandra and Senge, Mathias O.}, + Date-Added = {2012-04-02 14:45:42 +0200}, + Date-Modified = {2012-04-02 14:45:53 +0200}, + Doi = {10.1002/chem.200305558}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {conjugation, ferrocenyl conjugates, iron, nonlinear optics, porphyrinoids, supramolecular chemistry}, + Number = {6}, + Pages = {1423--1432}, + Publisher = {WILEY-VCH Verlag}, + Title = {Oxasmaragdyrin--Ferrocene and Oxacorrole--Ferrocene Conjugates: Synthesis, Structure, and Nonlinear Optical Properties}, + Url = {http://dx.doi.org/10.1002/chem.200305558}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305558}} + +@article{Mis05, + Abstract = {ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.}, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H.}, + Date-Added = {2012-04-02 14:44:05 +0200}, + Date-Modified = {2012-04-03 13:57:27 +0200}, + Doi = {10.1002/chin.200710132}, + Issn = {1522-2667}, + Journal = {Chem. Commun.}, + Keywords = {porphyrin derivatives, visible and UV spectra (organic substances)}, + Pages = {4584--4586}, + Publisher = {WILEY-VCH Verlag}, + Title = {Meso---meso Linked Core Modified 22Ï€ Smaragdyrins with Unusual Absorption Properties.}, + Url = {http://dx.doi.org/10.1002/chin.200710132}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chin.200710132}} + +@article{Gok07, + Abstract = {The syntheses, characterization, and spectral properties of smaragdyrin--azobenzene conjugates are reported. Our synthetic strategy involves linking the azobenzene group in one of the precursors to a dipyrromethane subunit, which was achieved by reaction of azobenzenecarbaldehyde with pyrrole under TFA catalysis. A [3+2] acid-catalyzed oxidative coupling of this precursor with the tripyrrane moiety gave the expected smaragdyrin--azobenzene conjugates. The azobenzene is in the (E) conformation both in the precursor and in the smaragdyrin conjugates, as revealed by its single-crystal X-ray structure. Electronic absorption and emission spectral studies reveal the presence of a moderate electronic interaction between the azobenzene and smaragdyrin Ï€-systems. Irradiation experiments at 360 nm reveal the presence of a reversible (E)/(Z) transformation of the azobenzene moiety in the precursors 3b and 4b. However, in the smaragdyrin conjugates the formation of the (Z) conformer leads to the decomposition of the macrocycle upon prolonged irradiation. Excitation at the azobenzene absorption results in the appearance of the emission band of smaragdyrin, thereby suggesting an energy transfer. The electrochemical data reveal that ring oxidations of the smaragdyrin macrocycle become harder upon azobenzene introduction, which suggests the electron-withdrawing nature of the azobenzene in these conjugates. A significant shortening of the N--N bond (0.067 {\AA}) and elongation of the C--N bonds (0.055 and 0.069 {\AA}) in 7a relative to the azobenzene--dipyrromethane precursor 4a clearly reveal a rearrangement of the electronic Ï€-delocalization pathway in the smaragdyrin--azobenzene conjugates. RhI binds to one amino and one imino nitrogen atom in the smaragdyrin cavity to form a 1:1 complex. ({\copyright} Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)}, + Author = {Gokulnath, Sabapathi and Prabhuraja, Viswanathan and Sankar, Jeyaraman and Chandrashekar, Tavarekere K.}, + Date-Added = {2012-04-02 14:43:29 +0200}, + Date-Modified = {2012-04-02 14:43:40 +0200}, + Doi = {10.1002/ejoc.200600719}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrins, Dipyrromethane, UV/Vis spectroscopy, Isomerization, Electrochemistry}, + Number = {1}, + Pages = {191--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {Smaragdyrin--Azobenzene Conjugates: Syntheses, Structure, and Spectral and Electrochemical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.200600719}, + Volume = {2007}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200600719}} + +@article{Ste11, + Abstract = {The aromatic character of porphyrins, which has significant chemical and biological consequences, can be substantially altered by judicious modifications of the parent ring system. Expansion of the macrocycle, which is achieved by introducing additional subunits, usually increases the so-called free curvature of the ring, leading to larger angular strain. This strain is reduced by a variety of conformational changes, most notably by subunit inversion and Ï€ surface twisting. The latter effect creates a particularly convenient access to M{\"o}bius aromatic molecules, whose properties, predicted over 40 years ago, are of considerable theoretical importance. The conformational processes occurring in porphyrin analogues are often coupled to other chemical phenomena, and can thus be exploited as a means of constructing functional molecular devices. In this Review, the structural chemistry of porphyrinoids is discussed in the context of their conformational dynamics and Ï€-electron conjugation}, + Author = {Stepien, Marcin and Sprutta, Natasza and Latos-Grazynski, Lechos{\l}aw}, + Date-Added = {2012-04-02 14:41:15 +0200}, + Date-Modified = {2014-05-20 11:51:16 +0000}, + Doi = {10.1002/anie.201003353}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {aromaticity, chemical topology, conformational analysis, NMR spectroscopy, porphyrinoids}, + Number = {19}, + Pages = {4288--4340}, + Publisher = {WILEY-VCH Verlag}, + Title = {Figure Eights, M{\"o}bius Bands, and More: Conformation and Aromaticity of Porphyrinoids}, + Url = {http://dx.doi.org/10.1002/anie.201003353}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201003353}} + +@article{Par11, + Abstract = {A series of mono-functionalized core-modified expanded porphyrin building blocks such as thiasapphyrin, thiarubyrin, oxasmaragdyrin, and BF2--oxasmaragdyrin have been synthesized by simple condensation of readily available precursors. The mono-functionalized core-modified expanded porphyrin building blocks were used to synthesize the first three examples of covalently linked diphenylethyne-bridged dyads containing two different expanded porphyrin macrocycles, namely thaisapphyrin--BF2--oxasmaragdyrin, thiarubyrin--BF2--oxasmaragdyrin, and thiasapphyrin--thiarubyrin, by coupling appropriate mono-functionalized expanded porphyrin building blocks under mild Pd0 coupling reaction conditions. The three dyads were freely soluble in common organic solvents and characterized by MS, NMR, absorption, electrochemical, and fluorescence techniques. The NMR, absorption, and electrochemical studies indicated that the two macrocycles in the dyads interact weakly with each other and maintain their independent characteristic features. The steady-state fluorescence studies of the dyads showed that the thiasapphyrin and thiarubyrin units are nonfluorescent but fluorescence was observed from the BF2--oxasmaragdyrin unit. However, the quantum yield of the BF2--oxasmaragdyrin unit in the dyads was less than that of monomeric BF2--oxasmaragdyrin because of an enhancement of nonradiative decay channels operating in the dyads. The potential use of two of the three dyads containing the BF2--smaragdyrin subunit as fluorescent sensors for anions was explored. The studies showed that the binding of the anion at the protonated sapphyrin and rubyrin sites in the respective dyads can be followed by the clear changes in the fluorescence band of the BF2--oxasmaragdyrin unit, which indicates that these dyads can be used as fluorescent anion sensors.}, + Author = {Pareek, Yogita and Ravikanth, M.}, + Date-Added = {2012-04-02 14:31:21 +0200}, + Date-Modified = {2012-04-02 14:31:34 +0200}, + Doi = {10.1002/ejoc.201100652}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrinoids, Sensors, Cyclic voltammetry, Fluorescence, Absorption}, + Number = {27}, + Pages = {5390--5399}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis of Mono-Functionalized Core-Modified Expanded Porphyrin Building Blocks and Covalently Linked Expanded Porphyrin Dyads}, + Url = {http://dx.doi.org/10.1002/ejoc.201100652}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100652}} + +@article{Rao11, + Abstract = { We report the synthesis of first examples of BF2 and B(OR)2 complexes of oxasmaragdyrin, the expanded core-modified porphyrin, in decent yields under very simple reaction conditions at room temperature. The boron complexation of oxasmaragdyrin alters the electronic properties of the macrocycle significantly as evident by various spectroscopic techniques. Our preliminary studies indicated that the B(OH)2−smaragdyrin complex can act as a selective neutral fluoride ion sensor. }, + Author = {Rajeswara Rao, Malakalapalli and Ravikanth, Mangalampalli}, + Date-Added = {2012-04-02 14:28:07 +0200}, + Date-Modified = {2012-04-02 14:28:18 +0200}, + Doi = {10.1021/jo200295b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200295b}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {3582-3587}, + Title = {Boron Complexes of Oxasmaragdyrin, a Core-Modified Expanded Porphyrin}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200295b}} + +@article{Mis06, + Abstract = { Syntheses, spectroscopic, electrochemical, and third-order nonlinear optical susceptibilities of a series of 22Ï€ smaragdyrins and their corresponding Rh(I) derivatives bearing phenylacetylene substituents and ferrocene-containing substituents are reported. The synthetic strategy involved a [3 + 2] acid-catalyzed oxidative coupling reaction of the appropriate dipyrromethane and oxatripyrrane. The desired meso substituents, such as phenylacetylenylphenyl and the ferrocenes, were incorporated to the dipyrromethane unit prior to the oxidative coupling reaction. The optical absorption, emission characteristics, and the quantum yield of the smaragdyrin conjugates depends on the nature of the substituent, nature of linker group, and the spacer length. Theoretical studies at the DFT level suggest high delocalization of electrons confined to only four of the five available heterocyclic rings for the free bases. However, upon Rh(I) metalation, the Ï€-electron delocalization is extended to all the heterocyclic rings. The two-photon absorption cross section (TPA) values σ(2) measured through the open aperture Z-scan method, increases linearly with enhanced Ï€-electron delocalization for the smaragdyrins containing phenylacetylene substituents. The meta branching of substituents decreases σ(2) values. Introduction of Rh(I) to the smaragdyrin cavity enhances the σ(2) values by about 3−10 orders of magnitude, attributed to the increased aromatic character upon Rh(I) insertion. The calculated molecular electrostatic potential (MESP) and harmonic oscillator model of aromaticity (HOMA) for the free bases and the Rh(I) derivatives justifies such a conclusion. A linear correlation observed for the second oxidation potential of Rh(I) derivatives and corresponding free bases also support the increased aromaticity upon Rh(I) insertion. The electrochemical data for ferrocene-containing smaragdyrins reveal easier ring oxidation by about 50−130 mV and harder ferrocene oxidation by 40−180 mV suggesting electron-donating nature of the ferrocene upon linking with the smaragdyrin Ï€ system. The TPA cross section value of 88782 GM observed for 5g represents one of the highest values known for a metalloexpanded porphyrin derivative. }, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H. and Nag, Amit and Goswami, Debabrata}, + Date-Added = {2012-04-02 13:58:49 +0200}, + Date-Modified = {2012-04-03 13:56:22 +0200}, + Doi = {10.1021/ja0628295}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0628295}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {16083-16091}, + Title = {22Ï€ Smaragdyrin Molecular Conjugates with Aromatic Phenylacetylenes and Ferrocenes:  Syntheses, Electrochemical, and Photonic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0628295}} + +@article{Per11d, + Abstract = {Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.}, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Alo{\"\i}se and Zuzanna Pawlowska and Michel Sliwa and Fran{\c c}ois Maurel and Jiro Abe}, + Date-Added = {2012-04-01 18:03:26 +0200}, + Date-Modified = {2012-04-01 18:03:42 +0200}, + Doi = {10.1016/j.cplett.2011.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {42 - 48}, + Title = {Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Volume = {515}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.09.013}} + +@article{Alo12, + Abstract = {This work deals with the photophysics of a pyridinium betaine{,} 2-pyridin-1-yl-1H-benzimidazole (SBPa){,} based on a combination of steady-state{,} femtosecond photoionization (gas phase) and femtosecond transient absorption (solution) spectroscopic measurements{,} supported by (LR)-PCM-(TD)DFT calculations. Preliminary and new electrochemical results have revealed a strongly negative solvatochromic charge transfer (CT) absorption due to a S0 [rightward arrow] S2 vertical transition and a weakly-solvatochromic emission due to S1 [rightward arrow] S0 transition. Advanced TDDFT optimizations of the Franck-Condon states S2(FC) and S1(FC) led to two additional CT levels with planar geometry{,} S2(CT) and S1(CT){,} respectively{,} allowing prediction of a two-step photoinduced ICT process{,} i.e.{,} S0 [rightward arrow] S2(FC) and S2(CT) [rightward arrow] S1(CT){,} separated by a S2(FC) [rightward arrow] S2(CT) back charge transfer relaxation. While the pyridinium ring is the acceptor group in both steps{,} two different donor groups{,} the benzene ring and the imidazole bridge{,} are involved in the excitation and internal conversion processes{,} respectively. Femtosecond transient absorption experiments supported by MCR-ALS decomposition confirmed indeed the contribution of two distinct CT states in the photophysics of SBPa: following excitation to the S2(CT) state{,} ultrafast production of the emissive S1 state (the only channel observable in the gas phase) was observed to occur in competition with a further ICT process toward the S1(CT) state{,} with a time constant ranging from 300 fs to 20 ps depending on the solvent. While in aprotic media this ICT process was found to be purely solvent controlled (double polarity and viscosity dependency){,} in protic solvents{,} the influence of the hydrogen bond network has to be taken into account. Comparison with data obtained for a pre-twisted SBPa analogue led us to exclude the presence of any large-amplitude geometrical change during ICT. Analyzing the solvent dependency using the power law approach{,} we concluded that the S1(CT) state decays essentially through IC in the 3-40 ps time range whereas the emissive S1 state decays within 130-260 ps via IC{,} ISC and fluorescence.}, + Author = {Aloise, Stephane and Pawlowska, Zuzanna and Ruckebusch, Cyril and Sliwa, Michel and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aurelie and Maurel, Francois and Jacques, Patrice and Malval, Jean-Pierre and Poisson, Lionel and Piani, Giovanni and Abe, Jiro}, + Date-Added = {2012-04-01 18:01:36 +0200}, + Date-Modified = {2012-04-01 18:01:42 +0200}, + Doi = {10.1039/C2CP22254J}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1945-1956}, + Publisher = {The Royal Society of Chemistry}, + Title = {A two-step ICT process for solvatochromic betaine pyridinium revealed by ultrafast spectroscopy{,} multivariate curve resolution{,} and TDDFT calculations}, + Url = {http://dx.doi.org/10.1039/C2CP22254J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP22254J}} + +@article{Zho08, + Abstract = {A new and synthetically versatile strategy has been developed for the phosphorescence color tuning of cyclometalated iridium phosphors by simple tailoring of the phenyl ring of ppy (Hppy = 2-phenylpyridine) with various main-group moieties in [Ir(ppy-X)2(acac)] (X = B(Mes)2, SiPh3, GePh3, NPh2, POPh2, OPh, SPh, SO2Ph). This can be achieved by shifting the charge-transfer character from the pyridyl groups in some traditional iridium ppy-type complexes to the electron-withdrawing main-group moieties and these assignments were supported by theoretical calculations. This new color tuning strategy in IrIII-based triplet emitters using electron-withdrawing main-group moieties provides access to IrIII phosphors with improved electron injection/electron transporting features essential for highly efficient, color-switchable organic light-emitting diodes (OLEDs). The present work furnished OLED colors spanning from bluish-green to red (505--609 nm) with high electroluminescence efficiencies which have great potential for application in multicolor displays. The maximum external quantum efficiency of 9.4%, luminance efficiency of 10.3 cd A−1 and power efficiency of 5.0 lm W−1 for the red OLED (X = B(Mes)2), 11.1%, 35.0 cd A−1, and 26.8 lm W−1 for the bluish-green device (X = OPh), 10.3%, 36.9 cd A−1, and 28.6 lm W−1 for the bright green device (X = NPh2) as well as 10.7%, 35.1 cd A−1, and 23.1 lm W−1 for the yellow-emitting device (X = SO2Ph) can be obtained.}, + Author = {Zhou, Guijiang and Ho, Cheuk-Lam and Wong, Wai-Yeung and Wang, Qi and Ma, Dongge and Wang, Lixiang and Lin, Zhenyang and Marder, Todd B. and Beeby, Andrew}, + Date-Added = {2012-03-30 16:46:03 +0200}, + Date-Modified = {2012-03-30 16:46:08 +0200}, + Doi = {10.1002/adfm.200700719}, + Issn = {1616-3028}, + Journal = {Advanced Functional Materials}, + Keywords = {Iridium complexes, Main group elements, Optical properties, Organic light-emitting diodes, Phosphorescence}, + Number = {3}, + Pages = {499--511}, + Publisher = {WILEY-VCH Verlag}, + Title = {Manipulating Charge-Transfer Character with Electron-Withdrawing Main-Group Moieties for the Color Tuning of Iridium Electrophosphors}, + Url = {http://dx.doi.org/10.1002/adfm.200700719}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200700719}} + +@article{Pla11, + Abstract = {Two new D-[small pi]-A type organic sensitizers{,} MP124 and MP-I-50{,} were synthesized and their electrochemical and spectroscopic properties studied. Efficiencies of DSSC devices utilizing these dyes were also investigated{,} where sensitization solvent{,} sensitization time and additive concentration were all varied. Under standard AM 1.5G simulated solar radiation{,} optimized MP124 devices show an efficiency of 7.45% (Voc = 0.73 V; Jsc = 14.44 mA cm-2; FF = 70%) while optimized MP-I-50 devices show an efficiency of 5.66% (Voc = 0.68 V; Jsc = 12.06 mA cm-2; FF = 69%). Transient absorption spectroscopy studies show that regeneration of dye cations by the red-ox electrolyte was more efficient in MP124 cells which is attributed to its higher HOMO energy leading to greater driving force for the regeneration reaction. Transient photovoltage studies showed that electron lifetimes were longer lived in MP124 explaining the higher Voc for these cells compared to MP-I-50 cells. DFT and MP2 calculations indicate that this is due to the greater tendency of MP-I-50 to form charge-transfer complexes with the I2 species in the electrolyte{,} due to the presence of an additional EDOT in its structure compared to MP124. This work highlights the effect that small changes to the sensitizer structure can have on the interfacial charge transfer reactions and ultimately on the device efficiency.}, + Author = {Planells, Miquel and Pelleja, Laia and Clifford, John N. and Pastore, Mariachiara and De Angelis, Filippo and Lopez, Nuria and Marder, Seth R. and Palomares, Emilio}, + Date-Added = {2012-03-30 16:45:26 +0200}, + Date-Modified = {2012-04-27 10:41:10 +0200}, + Doi = {10.1039/C1EE01060C}, + Issue = {5}, + Journal = {Energy Environ. Sci.}, + Pages = {1820-1829}, + Publisher = {The Royal Society of Chemistry}, + Title = {Energy levels{,} charge injection{,} charge recombination and dye regeneration dynamics for donor-acceptor [small pi]-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01060C}} + +@article{Bau08, + Abstract = { A series of ethynylene-containing oligothiophenes as new model compounds was effectively synthesized by cross-coupling reactions. They have been intensively characterized and based on the obtained data conclusions on the corresponding defectless, infinite polymer chain and information about the ``effective'' conjugation length of the parent real polymer have been drawn. }, + Author = {B{\"a}uerle, Peter and Cremer, Jens}, + Date-Added = {2012-03-30 16:38:31 +0200}, + Date-Modified = {2012-03-30 16:38:39 +0200}, + Doi = {10.1021/cm703606h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm703606h}, + Journal = {Chem. Mater.}, + Number = {8}, + Pages = {2696-2703}, + Title = {Oligo(thienylene ethynylene)s: A New Class of Oligomeric Model Compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Volume = {20}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm703606h}} + +@article{Ron92, + Author = {Roncali, Jean}, + Date-Added = {2012-03-30 16:35:53 +0200}, + Date-Modified = {2012-03-30 16:36:09 +0200}, + Doi = {10.1021/cr00012a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00012a009}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {711-738}, + Title = {Conjugated poly(thiophenes): synthesis, functionalization, and applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Volume = {92}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00012a009}} + +@article{Kwo05, + Abstract = { The electron-donor abilities of ten aminophenyl systems and an additional aminothienyl system are compared using density functional theory calculations. The systems studied here include those with amine nitrogen atoms bearing alkyl or aryl groups and those with amine nitrogen atoms as part of a heterocycle. Their abilities to act as donors in electron-transfer processes are assessed from calculated vertical ionization potentials for the aminobenzenes, which are in good agreement with available experimental data. Their abilities to act as intramolecular Ï€-electron donors in conjugated systems are inferred from the bond lengths and charge densities calculated for the corresponding 4-aminobenzaldehydes and 4-aminobenzonitriles. The computed 13C NMR chemical shifts for the 4-aminobenzaldehydes and 4-aminobenzonitriles are in good agreement with published and new experimental data. The chemical shifts correlate well with the computed charge densities and can, to some extent, be used as an experimental probe of Ï€-donor strength. We find that the electron-transfer-donor strengths do not correlate well with Ï€-donor strengths:  these differences can largely be attributed to steric effects. }, + Author = {Kwon, Ohyun and Barlow, Stephen and Odom, Susan A. and Beverina, Luca and Thompson, Natalie J. and Zojer, Egbert and Br{\'e}das, Jean-Luc and Marder, Seth R.}, + Date-Added = {2012-03-30 16:23:33 +0200}, + Date-Modified = {2012-03-30 16:23:46 +0200}, + Doi = {10.1021/jp054334s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054334s}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 16833276}, + Number = {41}, + Pages = {9346-9352}, + Title = {Aromatic Amines:  A Comparison of Electron-Donor Strengths}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054334s}} + +@misc{zzz-00-2, + Date-Added = {2012-03-28 14:00:05 +0200}, + Date-Modified = {2012-03-28 14:00:05 +0200}, + Note = {Average values over all molecules and geometries of Table S-XVI.}} + +@misc{zzz-00-1, + Date-Added = {2012-03-28 13:52:35 +0200}, + Date-Modified = {2012-03-28 13:52:35 +0200}, + Note = {These values have been obtained by 4.356+(4.904-4.946) eV and 4.479+(5.171-5.204) eV for PBE0 and CAM-B3LYP, respectively.}} + +@misc{zzz-00-4, + Date-Added = {2012-03-26 16:35:36 +0200}, + Date-Modified = {2012-04-26 14:20:40 +0200}, + Note = {We emphasize that in Gaussian09: 1) the default for single-point PCM-TD-DFT calculations is (LR,neq), whereas ES optimizations use (LR,eq) i.e. the final transition energy of PCM-TD-DFT force minimization processes is not the a non-eq fluorescence value: it should be determined separately; and 2) $E^{\mathrm{vert-a}}({\mathrm{cLR,neq/eq}})$ can be counter-intuitively determined with the G09.A revisions using the \textsc{statespecific} keyword, whereas the $E^{\mathrm{vert-a}}({\mathrm{SS,neq/eq}})$ are obtained with the \textsc{externaliteration} keyword. In subsequent revisions, both keywords yield the state-specific values. As said above $E^{\mathrm{vert-f}}({\mathrm{cLR,neq/eq}})$ cannot be obtained with the G09.A revision and they have been obtained with a locally modified version of the same code.}} + +@article{Mon11, + Author = {Monari, A. and Assfeld, X. and Beley, M. and Gros, P. C.}, + Date-Added = {2012-03-26 16:19:03 +0200}, + Date-Modified = {2012-03-26 16:19:42 +0200}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3596--3603}, + Title = {Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells}, + Volume = {115}, + Year = {2011}} + +@article{Jac12c, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Added = {2012-03-26 13:39:08 +0200}, + Date-Modified = {2012-03-26 13:39:38 +0200}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2135--2141}, + Title = {Basis Set and Functional Effects on Excited-State Properties: Three Bicyclic Chromogens as Working Examples}, + Volume = {112}, + Year = {2012}} + +@article{Jen02a, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:55:18 +0200}, + Date-Modified = {2012-03-26 08:55:18 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {7372}, + Title = {Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit}, + Volume = {116}, + Year = {2002}} + +@article{Jen01, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:54:54 +0200}, + Date-Modified = {2012-03-26 08:54:54 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9113}, + Title = {Polarization consistent basis sets: Principles}, + Volume = {115}, + Year = {2001}} + +@article{Jen02b, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:53:48 +0200}, + Date-Modified = {2012-03-26 08:55:34 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9234}, + Title = {Polarization consistent basis sets. III. The importance of diffuse functions}, + Volume = {117}, + Year = {2002}} + +@article{San12, + Abstract = {Time dependent density functional theory (TD-DFT) calculations have been carried out to study the electronic structure and the optical properties of five coumarin based dyes: C343{,} NKX-2311{,} NKX-2586{,} NKX-2753 and NKX-2593. We have found out that the position and width of the first band in the electronic absorption spectra{,} the absorption threshold and the LUMO energy with respect to the conduction band edge are key parameters in order to establish some criteria that allow evaluating the efficiency of coumarin derivatives as sensitizers in Dye Sensitized Solar Cells (DSSC). Those criteria predict the efficiency ordering for the coumarin series in good agreement with the experimental evidence. Presumably{,} they might be used in the design of new efficient organic based DSSC.}, + Author = {Sanchez-de-Armas, Rocio and San Miguel, Miguel Angel and Oviedo, Jaime and Sanz, Javier Fdez.}, + Date-Added = {2012-03-23 22:08:46 +0100}, + Date-Modified = {2012-03-23 22:08:52 +0100}, + Doi = {10.1039/C1CP22058F}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {225-233}, + Publisher = {The Royal Society of Chemistry}, + Title = {Coumarin derivatives for dye sensitized solar cells: a TD-DFT study}, + Url = {http://dx.doi.org/10.1039/C1CP22058F}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22058F}} + +@article{Che11b, + Abstract = {Absorption and fluorescence spectra in acetonitrile for a series of substituted aryl hydrazones of N-hexyl-1{,}8-naphthalimide are studied with the aim of potential application of the compounds for enzyme activity localization. The influence of the substituents on the spectral characteristics has been evaluated. The absorption and fluorescence energies of substituted aryl-1{,}8-naphthalimide hydrazones have been calculated with the PCM TDDFT formalism. The M06 and PBE0 functionals{,} combined with the 6-31+G(d) atomic basis set{,} have been found to accurately model the excited state properties of the present set of solvated fluorophores. Absorption and fluorescence spectral characteristics have been rationalized in terms of experimental and theoretical electronic indices in order to assess their predictive abilities for application in designing analogues with good emitting properties. An excellent linear dependence is established between the experimental fluorescence and Hammett [sigma]+p substituent constants and on the other hand [sigma]+p constants correlate with the theoretically calculated values for the electrostatic potential at nuclei (EPN). A model for predicting the fluorescence properties of substituted hydrazones by means of EPN is drawn{,} including the polysubstituted derivatives{,} where Hammett constants are not applicable.}, + Author = {Cheshmedzhieva, Diana and Ivanova, Plamena and Stoyanov, Stanimir and Tasheva, Donka and Dimitrova, Mashenka and Ivanov, Ivaylo and Ilieva, Sonia}, + Date-Added = {2012-03-23 21:51:09 +0100}, + Date-Modified = {2012-03-23 21:51:22 +0100}, + Doi = {10.1039/C1CP21756A}, + Issue = {41}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18530-18538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1{,}8-naphthalimide}, + Url = {http://dx.doi.org/10.1039/C1CP21756A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21756A}} + +@article{Bis95b, + Author = {S.M. Bishop and A. Beeby and A.W. Parker and M.S.C. Foley and D. Phillips}, + Date-Added = {2012-03-23 21:42:10 +0100}, + Date-Modified = {2012-03-23 21:42:28 +0100}, + Doi = {10.1016/1010-6030(95)04095-W}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1}, + Pages = {39 - 44}, + Title = {The preparation and photophysical measurements of perdeutero zinc phthalocyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Volume = {90}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(95)04095-W}} + +@article{Jac12b, + Abstract = { We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10--0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16--0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised. }, + Author = {Jacquemin, Denis and Zhao, Yan and Valero, Rosendo and Adamo, Carlo and Ciofini, Ilaria and Truhlar, Donald G.}, + Date-Added = {2012-03-23 21:02:50 +0100}, + Date-Modified = {2012-11-22 14:50:13 +0000}, + Doi = {10.1021/ct200721d}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1255--1259}, + Title = {Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200721d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200721d}} + +@article{LeG13, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Chibani, S. and Charaf-Eddin, A. and Massue, J. and Ziessel, R. and Ulrich, G. and Jacquemin , D.}, + Date-Added = {2012-03-23 20:58:06 +0100}, + Date-Modified = {2013-05-05 09:28:40 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7534--7540}, + Title = {The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Goe11b, + Abstract = { The time-dependent density functional theory (TD-DFT) double-hybrid methods TD-B2-PLYP and TD-B2GP-PLYP are applied to five linear and 12 nonlinear polycyclic aromatic hydrocarbons. The absolute errors compared to experiment for the two lowest-lying 1La and 1Lb excited states are evaluated and it is also tested whether the energetic order of those states and their energy difference is reproduced correctly. The results are compared to published CC2, global hybrid, and long-range corrected hybrid TD-DFT results. The two double-hybrids outmatch the other methods in terms of absolute and relative accuracy without an empirical adjustment of parameters. Although of different electronic character, both types of states are described on an equal footing by the double-hybrids. Particularly, the B2GP-PLYP functional yields very good results, which is in accordance with previous benchmarks. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-03-22 09:07:11 +0100}, + Date-Modified = {2012-11-22 14:49:19 +0000}, + Doi = {10.1021/ct200380v}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3272-3277}, + Title = {Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200380v}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200380v}} + +@article{Sea11, + Author = {Sears, J. S. and Koerzdoerfer, T. and Zhang, C. R. and Br\'edas, J. L.}, + Date-Added = {2012-03-22 09:02:00 +0100}, + Date-Modified = {2017-01-18 03:06:11 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {151103}, + Title = {Orbital Instabilities and Triplet States From Time-Dependent Density Functional Theory and Long-Range Corrected Functionals}, + Volume = {135}, + Year = {2011}} + +@article{Pea11, + Abstract = { Singlet and triplet vertical excitation energies from time-dependent density functional theory (TDDFT) can be affected in different ways by the inclusion of exact exchange in hybrid or Coulomb-attenuated/range-separated exchange--correlation functionals; in particular, triplet excitation energies can become significantly too low. To investigate these issues, the explicit dependence of excitation energies on exact exchange is quantified for four representative molecules, paying attention to the effect of constant, short-range, and long-range contributions. A stability analysis is used to verify that the problematic TDDFT triplet excitations can be understood in terms of the ground state triplet instability problem, and it is proposed that a Hartree--Fock stability analysis should be used to identify triplet excitations for which the presence of exact exchange in the TDDFT functional is undesirable. The use of the Tamm--Dancoff approximation (TDA) significantly improves the problematic triplet excitation energies, recovering the correct state ordering in benzoquinone; it also affects the corresponding singlet states, recovering the correct state ordering in naphthalene. The impressive performance of the TDA is maintained for a wide range of molecules across representative functionals. }, + Author = {Peach, Michael J. G. and Williamson, Matthew J. and Tozer, David J.}, + Date-Added = {2012-03-22 09:00:47 +0100}, + Date-Modified = {2012-03-22 09:00:55 +0100}, + Doi = {10.1021/ct200651r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200651r}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3578-3585}, + Title = {Influence of Triplet Instabilities in TDDFT}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200651r}} + +@article{Sen11b, + Abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. }, + Author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp}, + Date-Added = {2012-03-22 08:59:22 +0100}, + Date-Modified = {2012-11-22 14:49:50 +0000}, + Doi = {10.1021/ct200272b}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2376-2386}, + Title = {Assessing Excited State Methods by Adiabatic Excitation Energies}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200272b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200272b}} + +@article{Plo10, + Abstract = { Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree−Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies. }, + Author = {Pl\"otner, J{\"u}rgen and Tozer, David J. and Dreuw, Andreas}, + Date-Added = {2012-03-22 08:36:42 +0100}, + Date-Modified = {2012-03-22 08:37:46 +0100}, + Doi = {10.1021/ct1001973}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1001973}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2315-2324}, + Title = {Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1001973}} + +@article{Bre11, + Author = {Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:31:33 +0100}, + Date-Modified = {2012-03-22 10:17:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {024106}, + Title = {Seeking for parameter-free double-hybrid functionals: The PBE0-DH model}, + Volume = {135}, + Year = {2011}} + +@article{Fro11, + Author = {Fromager, E.}, + Date-Added = {2012-03-22 08:30:25 +0100}, + Date-Modified = {2012-03-22 08:30:49 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {244106}, + Title = {Rigorous formulation of two-parameter double-hybrid density-functionals}, + Volume = {135}, + Year = {2011}} + +@article{Tou11, + Author = {Toulouse, J. and Sharkas, K. and Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:29:02 +0100}, + Date-Modified = {2012-03-22 08:29:50 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {101102}, + Title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Lea12, + Author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.}, + Date-Added = {2012-03-21 09:49:51 +0100}, + Date-Modified = {2016-01-06 13:07:28 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {104101}, + Title = {Benchmarking the Performance of Time-Dependent Density Functional Methods}, + Volume = {136}, + Year = {2012}} + +@article{Cer12, + Abstract = {Using ab initio theoretical tools simultaneously accounting for electron correlation and environmental effects, we have simulated the optical spectra of benzodifuranone dyes. In a first step, a valuable computational protocol has been defined and it turned out that a PCM-TD-M06-2X/6-311+G(2d,p)//PCM-PBE0/6-311G(d,p) approach provides an adequate balance between computational requirements and accuracy (deviations of ca. 10 nm with respect to experiment). In a second stage, we have calculated the spectrum of a large series of push-pull structures, and it turned out that the benzodifuranone core is a strong electron capturing group at the excited-state. Indeed, strong auxochroms like the nitro and cyano groups fall short to significantly perturb the LUMO of this series of chromogens. Eventually, in a last phase, the implications of these results are discussed for a series of organic dyes of potential interest for solar cells (DSSC).}, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Alexis Ripoche and Fabrice Odobel and Denis Jacquemin}, + Date-Added = {2012-03-21 09:40:04 +0100}, + Date-Modified = {2012-03-21 09:40:10 +0100}, + Doi = {10.1016/j.dyepig.2011.07.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Absorption spectra}, + Number = {3}, + Pages = {1144 - 1152}, + Title = {Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.07.016}} + +@article{Mat11, + Abstract = { We have prepared a novel push--pull porphyrin with an electron-donating diarylamino group at the meso-position and an electron-withdrawing 4-carboxy-2,3,5,6-tetrafluorophenylethynyl anchoring group at the opposite meso-position to address the substitution effects of the electron-withdrawing fluorine atoms on photovoltaic properties for the first time. The fluoro-substituted porphyrin showed slightly improved light-harvesting properties when compared to the reference porphyrin in solution, due to the enhancement of charge-transfer character. The fluoro-substituted porphyrin-sensitized TiO2 cell exhibited a moderate power conversion efficiency of 4.6% but was lower than the corresponding value (6.9%) of the reference porphyrin-sensitized TiO2 cell. The carboxylic group in the reference porphyrin binds to the TiO2 surface with bidentate coordination, leading to formation of the densely packed monolayer on the TiO2 surface, whereas both of the electron-withdrawing fluorine atoms and the carboxylic group of the fluoro-substituted porphyrin interact with the TiO2 surface, adopting relatively parallel orientation to the TiO2 surface with monodentate binding of the carboxylic acid to the TiO2, eventually yielding to the small surface coverage and low cell performance due to the fast charge recombination and small amount of the long-lived porphyrin radical cation. Such fundamental information may be useful for the molecular design of highly efficient dye-sensitized solar cells based on push--pull porphyrins. }, + Author = {Mathew, Simon and Iijima, Hiroaki and Toude, Yuuki and Umeyama, Tomokazu and Matano, Yoshihiro and Ito, Seigo and Tkachenko, Nikolai V. and Lemmetyinen, Helge and Imahori, Hiroshi}, + Date-Added = {2012-03-21 09:36:22 +0100}, + Date-Modified = {2012-03-21 09:36:32 +0100}, + Doi = {10.1021/jp2030208}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2030208}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {14415-14424}, + Title = {Optical, Electrochemical, and Photovoltaic Effects of an Electron-Withdrawing Tetrafluorophenylene Bridge in a Push--Pull Porphyrin Sensitizer Used for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2030208}} + +@article{Ooy11b, + Author = {Ooyama, Yousuke and Inoue, Shogo and Nagano, Tomoya and Kushimoto, Kohei and Ohshita, Joji and Imae, Ichiro and Komaguchi, Kenji and Harima, Yutaka}, + Date-Added = {2012-03-21 09:35:43 +0100}, + Date-Modified = {2012-03-21 09:35:57 +0100}, + Doi = {10.1002/anie.201102552}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dyes/pigments, fluorescence, titanium dioxide, solar cells}, + Number = {32}, + Pages = {7429--7433}, + Publisher = {WILEY-VCH Verlag}, + Title = {Dye-Sensitized Solar Cells Based On Donor--Acceptor Ï€-Conjugated Fluorescent Dyes with a Pyridine Ring as an Electron-Withdrawing Anchoring Group}, + Url = {http://dx.doi.org/10.1002/anie.201102552}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201102552}} + +@article{Kar07, + Author = {Karthikeyan, C. S. and Wietasch, H. and Thelakkat, M.}, + Date-Added = {2012-03-21 09:32:49 +0100}, + Date-Modified = {2012-03-21 09:33:02 +0100}, + Doi = {10.1002/adma.200601872}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Charge transfer, Dye sensitization, Ruthenium complexes, Solar cells, Titania}, + Number = {8}, + Pages = {1091--1095}, + Publisher = {WILEY-VCH Verlag}, + Title = {Highly Efficient Solid-State Dye-Sensitized TiO2 Solar Cells Using Donor-Antenna Dyes Capable of Multistep Charge-Transfer Cascades}, + Url = {http://dx.doi.org/10.1002/adma.200601872}, + Volume = {19}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200601872}} + +@article{Dua12, + Abstract = { In solid-state dye-sensitized solar cells (ssDSCs), the poor pore filling of the mesoporous semiconductor and the short diffusion length of charge carriers in the hole-transport material (HTM) have limited the mesoscopic titania layer to a thickness of 2--3 μm. To increase the amount of light harvested by ssDSCs, organic dyes with high molar extinction coefficients are of great importance and have been the focus of intensive research. Here we investigate ssDSCs using an organic D−π--A dye, coded Y123, and 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene as a hole-transport material, exhibiting 934 mV open-circuit potential and 6.9% efficiency at standard solar conditions (AM1.5G, 100 mW cm--2), which is a significant improvement compared to the analogue dyes C218, C220, and JK2 (Voc values of 795, 781, and 914 mV, respectively). An upward shift in the conduction band edge was observed from photovoltage transient decay and impedance spectroscopy measurements for devices sensitized with Y123 and JK2 dyes compared to the device using C220 as sensitizer, in agreement with the high photovoltage response of the corresponding ssDSCs. This work highlights the importance of the interaction between the HTM and the dye-sensitized TiO2 surface for the design of ssDSCs. }, + Author = {Dualeh, Amalie and De Angelis, Filippo and Fantacci, Simona and Moehl, Thomas and Yi, Chenyi and Kessler, Florian and Baranoff, Etienne and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2012-03-21 09:30:42 +0100}, + Date-Modified = {2012-03-21 09:30:54 +0100}, + Doi = {10.1021/jp209691e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp209691e}, + Journal = {J. Phys. Chem. C}, + Number = {1}, + Pages = {1572-1578}, + Title = {Influence of Donor Groups of Organic D−π--A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp209691e}} + +@article{Kaj12, + Author = {Shingo Kajiyama and Yu Uemura and Hidetoshi Miura and Kohjiro Hara and Nagatoshi Koumura}, + Date-Added = {2012-03-21 09:29:00 +0100}, + Date-Modified = {2012-03-21 09:29:11 +0100}, + Doi = {10.1016/j.dyepig.2011.08.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Adsorption amount of dye}, + Number = {3}, + Pages = {1250 - 1256}, + Title = {Organic dyes with oligo-n-hexylthiophene for dye-sensitized solar cells: Relation between chemical structure of donor and photovoltaic performance}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.08.016}} + +@article{Yen11, + Author = {Yen, Yung-Sheng and Chen, Wei-Ting and Hsu, Chih-Yu and Chou, Hsien-Hsin and Lin, Jiann T. and Yeh, Ming-Chang P.}, + Date-Added = {2012-03-21 09:23:21 +0100}, + Date-Modified = {2012-03-21 09:23:32 +0100}, + Doi = {10.1021/ol202014x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202014x}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4930-4933}, + Title = {Arylamine-Based Dyes for p-Type Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202014x}} + +@article{Ji11, + Abstract = {Three organic donor-acceptor dyes with different bridging ligands are reported for p-type NiO dye-sensitized solar cells (DSCs). The 3{,}4-ethoxythiophene linker outperforms thiophene and phenyl groups giving the best solar cell performance with Jsc = 1.74 mA cm-2{,} Voc = 90 mV{,} FF = 0.38{,} and an efficiency of 0.060%.}, + Author = {Ji, Zhiqiang and Natu, Gayatri and Huang, Zhongjie and Wu, Yiying}, + Date-Added = {2012-03-21 09:21:56 +0100}, + Date-Modified = {2012-03-21 09:22:01 +0100}, + Doi = {10.1039/C1EE01527C}, + Issue = {8}, + Journal = {Energy Environ. Sci.}, + Pages = {2818-2821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Linker effect in organic donor-acceptor dyes for p-type NiO dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1EE01527C}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01527C}} + +@article{Num11, + Abstract = {Novel donor-[small pi]-spacer-acceptor type organic dyes bearing various electron-withdrawing groups on their acceptor part were synthesized by Knoevenagel condensation with acetic acid silyl ester derivatives. Dye-sensitized solar cells with the new dyes present solar light-to-electricity conversion efficiency of 2.51-4.05%.}, + Author = {Numata, Youhei and Ashraful, Islam and Shirai, Yasuhiro and Han, Liyuan}, + Date-Added = {2012-03-21 09:20:45 +0100}, + Date-Modified = {2012-03-21 09:20:49 +0100}, + Doi = {10.1039/C1CC11130B}, + Issue = {21}, + Journal = {Chem. Commun.}, + Pages = {6159-6161}, + Publisher = {The Royal Society of Chemistry}, + Title = {Preparation of donor-acceptor type organic dyes bearing various electron-withdrawing groups for dye-sensitized solar cell application}, + Url = {http://dx.doi.org/10.1039/C1CC11130B}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC11130B}} + +@article{Sri09, + Abstract = { Four anthracene based sensitizers, 3-(anthracene-9-yl)-2-cyanoacrylic acid (M1), 2-cyano-3-(10-methoxyanthracene-9-yl)acrylic acid (M2), 2-(anthracene-9-ylmethylene) malonic acid (M3), and 2-((10-methoxyanthracene-9-yl)methylene)malonic acid (M4) were designed and synthesized to understand the binding modes of anchoring groups ( and ) on the nanocrystalline TiO2(101) surface and on the efficiency of dye-sensitized solar cells (DSSCs). All four sensitizers have been fully characterized using ATR-FTIR, UV−vis, and CV. These sensitizers were tested in DSSCs using 0.05 M I2, 0.5 M 1,2-dimethyl-3-n-propylimidazolium iodide (DMPI), and 0.5 M lithium iodide (LiI) in methoxypropionitrile (MPN) redox electrolyte. The sensitizers having a monocarboxylic acid group, i.e., M1 and M2, have shown marginally higher IPCE and efficiency than M3 and M4 having dicarboxylic acid groups. To have a detailed understanding of this behavior, the adsorption and binding energies to the TiO2 surface of these dyes have been investigated using computational techniques (periodic DFT). The studies show that the cyanoacrylic acid anchoring group has a stronger binding to the TiO2 surface compared to the malonic acid anchoring group. }, + Author = {Srinivas, Kola and Yesudas, K. and Bhanuprakash, K. and , V. Jayathirtha Rao and Giribabu, L.}, + Date-Added = {2012-03-21 09:19:31 +0100}, + Date-Modified = {2012-03-21 09:19:44 +0100}, + Doi = {10.1021/jp907498e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907498e}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {20117-20126}, + Title = {A Combined Experimental and Computational Investigation of Anthracene Based Sensitizers for DSSC: Comparison of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding onto the TiO2 Anatase (101) Surface}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907498e}} + +@article{Che11, + Abstract = {The bidentate 2{,}2[prime or minute]-bithiazole moiety was strategically designed as the bridging unit for the new donor-acceptor dye{,} Alko1. Dye sensitized solar cells (DSSCs) made by Alkol bound with various metal ions have been examined. Upon complexing with ZnI2{,} the Zn(ii)-Alko1 complex on TiO2 achieved both higher molar absorptivity and a red-shifted absorption peak{,} increasing the performance of DSSCs by [similar]23% (cf. metal ion free Alko1).}, + Author = {Chen, Bo-So and Chen, Yi-Ju and Chou, Pi-Tai}, + Date-Added = {2012-03-21 09:17:40 +0100}, + Date-Modified = {2012-03-21 09:17:46 +0100}, + Doi = {10.1039/C0JM04032K}, + Issue = {12}, + Journal = {J. Mater. Chem.}, + Pages = {4090-4094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new type of donor-acceptor dye bridged by the bidentate moiety; metal ion complexation enhancing DSSC performance}, + Url = {http://dx.doi.org/10.1039/C0JM04032K}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0JM04032K}} + +@article{Ooy11, + Abstract = {A series of benzofuro[2{,}3-c]oxazolo[4{,}5-a]carbazole-type fluorescent dyes OH1{,} OH2{,} OH4{,} OH7{,} and OH17 with carboxyl groups on different positions of a chromophore skeleton are synthesized and applied to dye-sensitized solar cells (DSSCs) as a new class of donor-[small pi]-acceptor (D-[small pi]-A) photosensitizers. In the dye OH1{,} a carboxyl group acts as not only the anchoring group for attachment on TiO2 surface but also the electron acceptor. For OH2{,} OH4{,} and OH7{,} on the other hand{,} a carboxyl group is an anchoring group{,} but the electron acceptor is not a carboxyl group but a cyano group. The dye OH17 has two carboxyl groups{,} which are located at the same positions as those of OH1 and OH7. The absorption and fluorescence spectra and cyclic voltammograms of these fluorescent dyes resemble very well{,} showing a negligible influence of the position of carboxyl group on photophysical and electrochemical properties of these dyes. When these dyes are used in DSSCs{,} however{,} their photovoltaic performances differ considerably. In order to elucidate the difference in the DSSC performance among the five dyes{,} kinetics of the electron injection from the conduction band of TiO2 to dye cation and to I3- ions in solution were studied by employing the transient absorption spectroscopy and the transient photovoltage technique{,} respectively. It is found that the charge recombination rate for OH2 is similar to that of OH1 and is much slower than those of OH4 and OH17{,} consistent with the high short-circuit photocurrent densities for OH1 and OH2. On the basis of the MO calculations (AM1 and INDO/S) and the charge recombination kinetics{,} the differences of the photovoltaic performances among the five dyes are discussed from the viewpoint of configuration of the dyes adsorbed on TiO2 surface{,} and a new molecular design for D-[small pi]-A dye sensitizers based on a control of molecular orientation and arrangement of dye adsorbed on TiO2 surface is proposed.}, + Author = {Ooyama, Yousuke and Shimada, Yoshihito and Inoue, Shogo and Nagano, Tomoya and Fujikawa, Youhei and Komaguchi, Kenji and Imae, Ichiro and Harima, Yutaka}, + Date-Added = {2012-03-21 09:14:59 +0100}, + Date-Modified = {2012-03-21 09:15:15 +0100}, + Doi = {10.1039/C0NJ00585A}, + Issue = {1}, + Journal = {New J. Chem.}, + Pages = {111-118}, + Publisher = {The Royal Society of Chemistry}, + Title = {New molecular design of donor-[small pi]-acceptor dyes for dye-sensitized solar cells: control of molecular orientation and arrangement on TiO2 surface}, + Url = {http://dx.doi.org/10.1039/C0NJ00585A}, + Volume = {35}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0NJ00585A}} + +@article{Mar11, + Author = {Mardirossian, N. and Parkhill, J. A. and Head-Gordon, M.}, + Date-Added = {2012-03-19 09:20:19 +0100}, + Date-Modified = {2018-03-02 03:52:20 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19325--19337}, + Title = {Benchmark Results for Empirical Post-GGA Functionals: Difficult Exchange Problems and Independent Tests}, + Volume = {13}, + Year = {2011}} + +@article{Vog04, + Author = {Vogler, A. and Kunkely, H.}, + Date-Added = {2012-03-14 09:33:29 +0100}, + Date-Modified = {2012-03-14 09:34:07 +0100}, + Journal = {Coord. Chem. Rev.}, + Number = {3--4}, + Pages = {273--278}, + Title = {Charge transfer excitation of organometallic compounds: Spectroscopy and photochemistry}, + Volume = {248}, + Year = {2004}} + +@article{Lin10, + Author = {Lin, H. C. and Jin, B. Y.}, + Date-Added = {2012-03-14 09:32:31 +0100}, + Date-Modified = {2012-03-14 09:33:02 +0100}, + Journal = {Materials}, + Number = {8}, + Pages = {4214--4251}, + Title = {Charge-Transfer Interactions in Organic Functional Materials}, + Volume = {3}, + Year = {2010}} + +@article{Zha12, + Author = {Zhao, Y. and Liang, W.}, + Date-Added = {2012-03-14 09:31:36 +0100}, + Date-Modified = {2012-03-14 09:32:05 +0100}, + Journal = {Chem. Soc. Rev.}, + Pages = {1075--1087}, + Title = {Charge transfer in organic molecules for solar cells: theoretical perspective}, + Volume = {41}, + Year = {2012}} + +@article{Ard09, + Author = {Ardo, S. and}, + Date-Added = {2012-03-14 09:30:56 +0100}, + Date-Modified = {2012-03-14 09:31:08 +0100}} + +@article{Sha11, + Author = {Shanker, N. and Dilek, O. and Mukherjee, T. and McGee, D. W. and Bane, S. L.}, + Date-Added = {2012-03-08 13:34:43 +0100}, + Date-Modified = {2012-03-08 13:35:57 +0100}, + Journal = {J. Fluores.}, + Number = {6}, + Pages = {2173--2184}, + Title = {Aurones: small molecule visible range fluorescent probes suitable for biomacromolecules}, + Volume = {21}, + Year = {2011}} + +@article{Jac12a, + Author = {Jacquemin, D. and Le Bahers, T. and Adamo, C. and Ciofini, I.}, + Date-Added = {2012-03-05 17:58:36 +0100}, + Date-Modified = {2016-01-14 14:16:17 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Note = {Code available at Universit\'e de Nantes, \underline{http://www.sciences.univ-nantes.fr/CEISAM/erc/marches/} (accessed Oct 1, 2015).}, + Pages = {5383--5388}, + Title = {What is the Best Atomic Charge Model to Describe Through-Space Charge-Transfer Excitations ?}, + Volume = {14}, + Year = {2012}} + +@misc{Lebxx, + Date-Added = {2012-02-23 14:02:03 +0100}, + Date-Modified = {2012-02-23 14:04:41 +0100}, + Note = {http://www.enscp.fr/labos/LECA/Research/site\_msc/index.html}} + +@article{Tur01, + Author = {Turki, M and Daniel, C and Zalis, S and Vlcek, A and van Slageren, J and Stufkens, DJ}, + Date-Added = {2012-02-21 18:01:55 +0100}, + Date-Modified = {2013-11-25 11:25:29 +0000}, + Journal = {J. Am. Chem. Soc.}, + Month = {{NOV 21}}, + Number = {{46}}, + Pages = {{11431--11440}}, + Title = {{UV-visible absorption spectra of {[}Ru(E)(E `)(CO)(2)(iPr-DAB)] (E = E ` = SnPh3 or Cl; E = SnPh3 or Cl, E ` = CH3; iPr-DAB = N,N `-di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT calculations}}, + Volume = {{123}}, + Year = {{2001}}} + +@article{Gen11, + Author = {Gennari, Marcello and Orio, Maylis and P{\'e}caut, Jacques and Bothe, Eberhard and Neese, Frank and Collomb, Marie-No{\"e}lle and Duboc, Carole}, + Date-Added = {2012-02-21 17:55:22 +0100}, + Date-Modified = {2012-02-21 17:55:22 +0100}, + Doi = {10.1021/ic200063d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic200063d}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3707-3716}, + Title = {Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic200063d}} + +@article{Kum11, + Author = {Kumar, P. B. and Nikhil, G.}, + Date-Added = {2012-02-21 17:46:14 +0100}, + Date-Modified = {2012-02-21 17:57:29 +0100}, + Journal = {J. Lumin.}, + Number = {9}, + Pages = {1918--1926}, + Title = {TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction}, + Volume = {131}, + Year = {2011}} + +@article{Kim11, + Author = {Kim, Hyeong-Mook and Park, Jaeheung and Lee, Young Tak and Lim, Manho and Chung, Young Keun and Kang, Youn K.}, + Date-Added = {2012-02-21 17:39:26 +0100}, + Date-Modified = {2012-02-21 17:40:24 +0100}, + Doi = {10.1021/jp207122e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp207122e}, + Journal = {J. Phys. Chem. 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Phys.}, + Pages = {14710--14719}, + Title = {Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study}, + Volume = {12}, + Year = {2010}} + +@article{cccc, + Date-Added = {2012-01-16 16:11:46 +0100}, + Date-Modified = {2012-01-16 16:25:05 +0100}} + +@article{Naz05, + Author = {Nazeeruddin, M.K. and De Angelis, F. and Fantacci, S. and Selloni, A. and Viscardi, G. and Liska, P. and Ito, S. and Bessho, T. and Gr\"atzel, M.}, + Date-Added = {2012-01-16 15:20:33 +0100}, + Date-Modified = {2012-01-16 15:21:58 +0100}, + Journal = {J. Am. Chem. Soc.}, + Number = {48}, + Pages = {16835--16847}, + Title = {Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers}, + Volume = {127}, + Year = {2005}} + +@article{Odo10, + Author = {Odobel, F. and Le Pleux, L. and Pellegrin, Y. and Blart, E.}, + Date-Added = {2012-01-16 15:14:58 +0100}, + Date-Modified = {2016-01-14 18:58:16 +0000}, + Journal = {Acc. Chem. Res.}, + Pages = {1063--1071}, + Title = {New Photovoltaic Devices Based on the Sensitization of p-type Semiconductors: Challenges and Opportunities}, + Volume = {43}, + Year = {2010}} + +@article{Ahn08, + Author = {Ahn, Tae Kyu and Avenson, Thomas J. and Ballottari, Matteo and Cheng, Yuan-Chung and Niyogi, Krishna K. and Bassi, Roberto and Fleming, Graham R.}, + Date-Added = {2012-01-16 15:14:05 +0100}, + Date-Modified = {2012-01-16 15:14:20 +0100}, + Journal = {Science}, + Number = {5877}, + Pages = {794--797}, + Title = {Architecture of a charge-transfer state regulating light harvesting in a plant antenna protein}, + Volume = {320}, + Year = {2008}} + +@article{Zhu09, + Author = {Zhu, X. -Y. and Yang, Q. and Muntwiler, M.}, + Date-Added = {2012-01-16 15:13:27 +0100}, + Date-Modified = {2012-01-16 15:13:39 +0100}, + Journal = ACR, + Number = {11}, + Pages = {1779--1787}, + Title = {Charge-Transfer Excitons at Organic Semiconductor Surfaces and Interfaces}, + Volume = {42}, + Year = {2009}} + +@article{Ard08, + Abstract = {{A critical review of light-driven interfacial charge-transfer reactions + of transition-metal compounds anchored to mesoporous, nanocrystalline + TiO(2) (anatase) thin films is described. The review highlights + molecular insights into metal-to-ligand charge transfer (MLCT) excited + states, mechanisms of interfacial charge separation, inter- and + intra-molecular electron transfer, and interfacial charge-recombination + processes that have been garnered through various spectroscopic and + electrochemical techniques. The relevance of these processes to + optimization of solar-energy-conversion efficiencies is discussed (483 + references).}}, + Author = {Ardo, Shane and Meyer, Gerald J.}, + Date-Added = {2012-01-16 15:12:10 +0100}, + Date-Modified = {2012-03-14 09:35:10 +0100}, + Journal = {Chem. Soc. Rev.}, + Number = {1}, + Pages = {115--164}, + Title = {Photodriven heterogeneous charge transfer with transition-metal compounds anchored to TiO(2) semiconductor surfaces}, + Volume = {38}, + Year = {2009}} + +@article{Ehl09, + Author = {Ehli, Christian and Oelsner, Christian and Guldi, Dirk M. and Mateo-Alonso, Aurelio and Prato, Maurizio and Schmidt, Cordula and Backes, Claudia and Hauke, Frank and Hirsch, Andreas}, + Date-Added = {2012-01-16 15:11:40 +0100}, + Date-Modified = {2012-01-16 15:11:55 +0100}, + Journal = {Nat. Chem.}, + Number = {3}, + Pages = {243--249}, + Title = {Manipulating single-wall carbon nanotubes by chemical doping and charge transfer with perylene dyes}, + Volume = {1}, + Year = {2009}} + +@article{Van08b, + Author = {Vandewal, Koen and Gadisa, Abay and Oosterbaan, Wibren D. and Bertho, Sabine and Banishoeib, Fateme and Van Severen, Ineke and Lutsen, Laurence and Cleij, Thomas J. and Vanderzande, Dirk and Manca, Jean V.}, + Date-Added = {2012-01-16 15:10:40 +0100}, + Date-Modified = {2012-01-16 15:11:18 +0100}, + Journal = {Adv. Func. Mater.}, + Number = {14}, + Pages = {2064--2070}, + Title = {The relation between open-circuit voltage and the onset of photocurrent generation by charge-transfer absorption in polymer: Fullerene bulk heterojunction solar cells}, + Volume = {18}, + Year = {2008}} + +@article{Vel08, + Author = {Veldman, Dirk and Ipek, Oezlem and Meskers, Stefan C. 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J.}, + Date-Added = {2011-11-09 08:40:03 +0100}, + Date-Modified = {2012-04-25 13:29:36 +0200}, + Journal = JPCA, + Pages = {6975--6981}, + Title = {Photophysical and Spectroscopic Studies of Indigo Derivatives in Their Keto and Leuco Forms}, + Volume = 108, + Year = 2004} + +@article{Bec05b, + Author = {Beck, M. E.}, + Date-Added = {2011-11-05 19:27:46 +0100}, + Date-Modified = {2011-11-05 19:28:37 +0100}, + Journal = {Int. J. Quantum Chem.}, + Number = {6}, + Pages = {683--689}, + Title = {Estimation of physiologically perceived color from TDDFT-derived excitation spectra}, + Volume = {101}, + Year = {2005}} + +@article{Wal10, + Author = {Walkup, L. L. and Weerasinghe, K. C. and Tao, M. L. and Zhou, X. Q. and Zhang, M. H. and Liu, D. Z. and Wang, L. C.}, + Date-Added = {2011-11-02 16:04:46 +0100}, + Date-Modified = {2011-11-02 16:05:55 +0100}, + Journal = {J. Phys. Chem. 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Acta A}, + Pages = {2433--2439}, + Title = {Photophysical properties of safranine O in protic solvents}, + Volume = {60}, + Year = {2004}} + +@article{Vel01, + Author = {van Veldhoven, E. and Zhang, H. and Glasbeek, M.}, + Date-Added = {2011-10-19 10:43:16 +0200}, + Date-Modified = {2011-10-19 10:45:01 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {1687--1692}, + Title = {Femtosectond Fluorescence Anistotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminium(III) Tris(8-hydoxyquinoline)}, + Volume = {105}, + Year = {2001}} + +@article{War11, + Author = {Warnan, J. and Favereau, L. and Pellegrin, Y. and Blart, E. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2011-10-17 19:29:05 +0200}, + Date-Modified = {2012-01-16 16:12:25 +0100}, + Journal = {J. Photochem. Photobiol. 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Commun.}, + Pages = {1902--1904}, + Title = {Synthesis and Characterization of pi-Extended Bowl-Shaped pi-Conjugated Molecules}, + Year = {2007}} + +@article{Sak03, + Author = {Sakurai, H. and Daiko, T. and Hirao, T.}, + Date-Added = {2011-10-15 12:26:38 +0200}, + Date-Modified = {2011-10-15 12:37:38 +0200}, + Journal = {Science}, + Pages = {1878--1878}, + Title = {A synthesis of Sumanene, a Fullerene Fragment}, + Volume = {301}, + Year = {2003}} + +@article{Bar66, + Author = {Barth, W. E. and Lawton, R. G.}, + Date-Added = {2011-10-15 12:26:32 +0200}, + Date-Modified = {2011-10-15 12:38:31 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {380---381}, + Volume = {88}, + Year = {1966}} + +@article{Bur09, + Author = {Burghard, M. and Klauk, H. and Kern, K.}, + Date-Added = {2011-10-15 12:26:23 +0200}, + Date-Modified = {2011-10-15 12:39:09 +0200}, + Journal = {Adv. 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Soc.}, + Number = {13}, + Pages = {4574--4575}, + Title = {Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control}, + Volume = {131}, + Year = {2009}} + +@article{Coc07, + Author = {Cockroft, S. L. and Perkins, G. and Zonta, C. and Adams, H. and Spey, S. E. and Low, C. M. R. and Vinter, J. G. and Lawson, K. R. and Urch, C. J. and Hunter, C. A.}, + Date-Added = {2011-10-12 09:42:48 +0200}, + Date-Modified = {2012-12-13 16:28:04 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {1062--1080}, + Title = {Substituent effects on aromatic stacking interactions}, + Volume = {5}, + Year = {2007}} + +@article{Bra08, + Author = {Branchi, B. and Balzani, V. and Ceroni, P. and Campana Kuchenbrandt, M. and Klarner, F. G. and Blaser, D. and Boese, R.}, + Date-Added = {2011-10-11 20:01:14 +0200}, + Date-Modified = {2011-10-11 20:02:23 +0200}, + Journal = {J. Org. Chem.}, + Pages = {5839--5851}, + Volume = {73}, + Year = {2008}} + +@article{Leb11b, + Author = {Leblond, J. and Petitjean, A.}, + Date-Added = {2011-10-11 19:59:12 +0200}, + Date-Modified = {2016-10-08 17:31:39 +0000}, + Journal = {ChemPhysChem}, + Pages = {1043--1051}, + Volume = {12}, + Year = {2011}} + +@article{Har11, + Author = {Hardouin-Lerouge, M. and Hudhomme, P. and Salle, M.}, + Date-Added = {2011-10-11 19:58:37 +0200}, + Date-Modified = {2011-10-11 19:59:10 +0200}, + Journal = {Chem. Soc. Rev.}, + Pages = {30--43}, + Volume = {40}, + Year = {2011}} + +@article{Che78, + Author = {Chen, C. W. and Whitlock, H. W.}, + Date-Added = {2011-10-11 19:54:17 +0200}, + Date-Modified = {2011-10-11 19:54:53 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {4921--4922}, + Volume = {100}, + Year = {1978}} + +@article{Gri10b, + Author = {Grimme, S. and Ehrlich, S. and Goerigk, L.}, + Date-Added = {2011-10-04 17:35:39 +0200}, + Date-Modified = {2011-10-04 17:36:42 +0200}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1456--1465}, + Title = {Effect of the damping function in dispersion corrected density functional theory}, + Volume = {32}, + Year = {2011}} + +@article{Sch07b, + Author = {Schuchardt, K.L. and Didier, B.T. and Elsethagen, T. and Sun, L. and Gurumoorthi, V. and Chase, J. and Li, J. and Windus, T.L.}, + Date-Added = {2011-10-04 13:58:02 +0200}, + Date-Modified = {2011-10-04 13:58:55 +0200}, + Journal = {J. Chem. Inf. Model.}, + Number = {3}, + Pages = {1045--1052}, + Title = {Basis Set Exchange: A Community Database for Computational Sciences}, + Volume = {47}, + Year = {2007}} + +@article{Leg10, + Author = {Legouin, B. and Gayral, M. and Uriac, P. and Cupif, F. and Levoin, N. and Toupet, L. and van de Weghe, P.}, + Date-Added = {2011-10-03 13:51:58 +0200}, + Date-Modified = {2011-10-03 13:53:05 +0200}, + Journal = {Eur. J. Org. Chem.}, + Pages = {5503--5508}, + Title = {Molecular Tweezers: Synthesis and Formation of Host--Guest Complexes}, + Year = {2010}} + +@article{Leg09, + Author = {Legouin, B. and Uriac, P. and Tomasi, S. and Toupet, L. and Bondon, A. and van de Weghe, P.}, + Date-Added = {2011-10-03 13:51:05 +0200}, + Date-Modified = {2011-10-03 13:51:56 +0200}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {745--748}, + Title = {Novel Chiral Molecular Tweezer from (+)-Usnic Acid}, + Volume = {11}, + Year = {2009}} + +@article{Da10, + Author = {Das, A. and Choudhury, S. R. and Dey, B. and Yalamanchili, S. K. and Helliwell, M. and Gamez, P. and Mukhopadhay, S. and Estarellas, S. and Frontera, A.}, + Date-Added = {2011-10-03 10:25:05 +0200}, + Date-Modified = {2011-10-03 10:26:29 +0200}, + Journal = {J. Phys. Chem. 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Commun.}, + Pages = {10524--10535}, + Title = {A molecular bowl sumanene}, + Volume = {47}, + Year = {2011}} + +@article{Ama08, + Author = {Amaya, T. and Sakane, H. and Muneishi, T. and Hirao, T.}, + Date-Added = {2011-09-23 05:43:12 +0200}, + Date-Modified = {2012-12-13 16:24:34 +0000}, + Journal = {Chem. Commun.}, + Pages = {765--767}, + Title = {Bowl-to-bowl inversion of sumanene derivatives}, + Year = {2008}} + +@article{Ama10, + Author = {Amaya, T. and Sakane, H. and Nakata, T. and Hirao, T.}, + Date-Added = {2011-09-23 05:42:25 +0200}, + Date-Modified = {2011-09-23 16:01:17 +0200}, + Journal = {Pure Appl. Chem.}, + Number = {4}, + Pages = {969--978}, + Title = {A theoretical study of the bowl-to-bowl inversion of sumanene derivatives}, + Volume = {82}, + Year = {2010}} + +@article{Dev01, + Author = {Deva Priyakumar, U. and Narahari Sastry, G.}, + Date-Added = {2011-09-22 18:19:52 +0200}, + Date-Modified = {2011-09-22 18:20:47 +0200}, + Journal = {J. Phys. Chem. 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Acta A}, + Pages = {74--81}, + Read = {0}, + Title = {Intramolecular and intermolecular hydrogen-bonding effects on the dipole moments and photophysical properties of some anthraquinone dyes}, + Volume = {79}, + Year = {2011}} + +@misc{zzz-aq2, + Date-Added = {2011-03-31 13:22:35 +0200}, + Date-Modified = {2011-04-14 19:52:43 +0200}, + Note = {Crystals grown by slow diffusion of cylohexane into a solution of 1,4-diaminoanthraquinone in dichloromethane.}} + +@article{Sid10, + Author = {Siddlingeshwar, B. and Hanagodimath, S. M.}, + Date-Added = {2011-03-23 13:19:40 +0100}, + Date-Modified = {2011-03-23 13:20:28 +0100}, + Journal = {SpectroChim. Acta A}, + Pages = {1203--1210}, + Title = {Estimation of the ground and the first excited singlet-state dipole moments of 1,4-disubstituted anthraquinone dyes by the solvatochromic method}, + Volume = {75}, + Year = {2010}} + +@article{Kha02, + Author = {Khan, M. S. and Khan, Z. H.}, + Date-Added = {2011-03-23 09:32:37 +0100}, + Date-Modified = {2011-03-23 09:34:23 +0100}, + Journal = {Can. J. Anal. Sci. Spectrosc.}, + Number = {5}, + Pages = {146--156}, + Volume = 47, + Year = 2002} + +@article{Ati06, + Author = {Atilgan, S. and Ekmekci, Z. and Dogan, A. L. and Guc, D. and Akkaya, E. U.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:21:49 +0100}, + Journal = {Chem. Commun.}, + Owner = {bleguenn}, + Pages = {4398-4400}, + Timestamp = {2011.03.22}, + Year = {2006}} + +@article{Bou08, + Author = {Bouit, P.-A. and Maury, O. and Andraud, C.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:15:56 +0100}, + File = {:Users/bleguenn/bibliography/olivier/bouit_2008a.doc:Word}, + Journal = {Nonlinear Opt. Quantum Opt.}, + Keywords = {NIR, Two-photon}, + Owner = {bleguenn}, + Pages = {245-258}, + Timestamp = {2011.03.21}, + Title = {TWO-PHOTON ABSORPTION AROUND TELECOMMUNICATION WAVELENGTHS}, + Volume = {38}, + Year = {2008}} + +@article{Bur99, + Author = {Burghart, A. and Kim, H. J. and Welch, M. B. and Thoresen, L. H. and Reibenspies, J. and Burgess, K. and Bergstrom, F. and Johansson, L. B. A.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:25:42 +0200}, + Journal = {J. Org. Chem.}, + Owner = {bleguenn}, + Pages = {7813-7819}, + Timestamp = {2011.03.22}, + Title = {3,5-Diaryl-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) Dyes:  Synthesis, Spectroscopic, Electrochemical, and Structural Properties}, + Volume = {64}, + Year = {1999}} + +@article{Che00, + Author = {Chen, J. and Burghart, A. and Derecskei-Kovacs, A. and Burgess, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:21:03 +0100}, + Journal = {J. Org. Chem.}, + Owner = {bleguenn}, + Pages = {2900-2906}, + Timestamp = {2011.03.22}, + Volume = {65}, + Year = {2000}} + +@article{Fab92, + Author = {Fabian, J. and Nakazumi, H. and Matsuoka, M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:14:24 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/fabian_1992a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {NIR, Dyes, ab-initio}, + Owner = {bleguenn}, + Pages = {1197-1226}, + Timestamp = {2011.03.21}, + Title = {Near-Infrared Absorbing Dyes}, + Volume = {92}, + Year = {1992}} + +@article{Goe07, + Author = {Goeb, S. and Ziessel, R.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:09 +0100}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {737-740}, + Timestamp = {2011.03.22}, + Volume = {9}, + Year = {2007}} + +@article{Gre11, + Author = {Gresser, R. and Hummert, M. and Hartmann, H. and Leo, K. and Riede, M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:23:29 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/gresser_2011a.pdf:PDF}, + Journal = {Chem. Eur. J.}, + Keywords = {Aza-bodipy, NIR}, + Owner = {bleguenn}, + Pages = {2939-2947}, + Timestamp = {2011.03.20}, + Title = {Synthesis and Characterization of Near-Infrared Absorbing Benzannulated Aza-BODIPY Dyes}, + Volume = {17}, + Year = {2011}} + +@article{Kil08, + Author = {Killoran, J. and McDonnell, S. O. and Gallagher, J. F. and O'Shea, D. F.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:19:27 +0100}, + File = {killoran_2008.pdf:/Users/bleguenn/bibliography/olivier/killoran_2008.pdf:PDF}, + Journal = {New J. Chem.}, + Keywords = {Bodipy, IR, Fluorescence}, + Owner = {bleguenn}, + Pages = {483-489}, + Timestamp = {2009.02.03}, + Title = {A substituted BF$_2$-chelated tetraarylazadipyrromethene as an intrinsic dual chemosensor in the 650?850 nm spectral range}, + Volume = {32}, + Year = {2008}} + +@article{Kiy08, + Author = {Kiyose, K. and Kojima, H. and Nagano, T.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:16:23 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/kiyose_2008a.pdf:PDF}, + Journal = {Chem. Asian J.}, + Keywords = {NIR, Fluorescence}, + Owner = {bleguenn}, + Pages = {506-515}, + Timestamp = {2011.03.18}, + Title = {Functional Near-Infrared Fluorescent Probes}, + Volume = {3}, + Year = {2008}} + +@article{Lou07, + Author = {Loudet, A. and Burgess, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:17:41 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/loudet_2007a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {Bodipy, Aza-bodipy}, + Owner = {bleguenn}, + Pages = {4891-4932}, + Timestamp = {2011.03.18}, + Title = {BODIPY Dyes and Their Derivatives: Syntheses and Spectroscopic Properties}, + Volume = {107}, + Year = {2007}} + +@article{Lou08, + Author = {Loudet, A. and Bandichhor, R. and Burgess, K. and Palma, A. and McDonnell, S. O. and Hall, M. J. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:36:29 +0200}, + Journal = {Org. Lett.}, + Number = {21}, + Owner = {bleguenn}, + Pages = {4771-4774}, + Timestamp = {2011.03.20}, + Title = {B,O-Chelated azadipyrromethenes as near-IR Probes}, + Volume = {10}, + Year = {2008}} + +@article{Mis00, + Author = {Mishra, A. and Behera, R. K. and Behera, P. K. and Mishra, B. K. and Behera, G. B.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:14:45 +0100}, + File = {:Users/bleguenn/bibliography/cyanine/mishra_2000a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {Cyanine}, + Owner = {bleguenn}, + Pages = {1973-2011}, + Timestamp = {2011.03.21}, + Title = {Cyanines during the 1990s: A Review}, + Volume = {100}, + Year = {2000}} + +@article{Mur09, + Author = {Murtagh, J. and Frimannsson, D. O. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-05 15:18:41 +0200}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {5386-5389}, + Timestamp = {2011.03.21}, + Title = {Azide Conjugatable and pH Responsive Near-Infrared Fluorescent Imaging Probes}, + Volume = {11}, + Year = {2009}} + +@article{Pal09, + Author = {Palma, A. and Tasior, M. and Frimannsson, D. O. and Vu, T. T. and M{\'e}allet-Renault, R. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2015-10-29 16:59:06 +0000}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {3638-3641}, + Timestamp = {2011.03.21}, + Title = {New On-Bead Near-Infrared Fluorophores and Fluorescent Sensor Constructs}, + Volume = {11}, + Year = {2009}} + +@article{Qia10, + Author = {Qian, G. and Wang, Z. Y.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:15:09 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/qian_2010a.pdf:PDF}, + Journal = {Chem. Asian J.}, + Keywords = {NIR, Optical properties, Chromophore, Absorption spectra, Luminescence}, + Owner = {bleguenn}, + Pages = {1006-1029}, + Timestamp = {2011.03.18}, + Title = {Near-Infrared Organic Compounds and Emerging Applications}, + Volume = {5}, + Year = {2010}} + +@article{Rur01, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:24 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {385-387}, + Timestamp = {2011.03.22}, + Volume = {40}, + Year = {2001}} + +@article{She04, + Author = {Shen, Z. and Rohr, H. and Rurack, K. and Uno, H. and Spieles, M. and Schulz, B. and Reck, G. and Ono, N.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:29 +0100}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {4853-4871}, + Timestamp = {2011.03.22}, + Volume = {10}, + Year = {2004}} + +@article{Tas10a, + Author = {Tasior, M. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:11 +0100}, + Journal = {Bioconjugate Chem.}, + Owner = {bleguenn}, + Pages = {1130-1133}, + Timestamp = {2011.03.21}, + Volume = {21}, + Year = {2010}} + +@article{Tas10b, + Author = {Tasior, M. and Murtagh, J. and Frimannsson, D. O. and McDonnell, S. O. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:29 +0100}, + Journal = {Org. Biomol. Chem.}, + Owner = {bleguenn}, + Pages = {522-525}, + Timestamp = {2011.03.21}, + Volume = {8}, + Year = {2010}} + +@article{Ulr08, + Author = {Ulrich, G. and Ziessel, R. and Harriman, A.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:17:20 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/ulrich_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {Bodipy, Dyes, Luminescence, Fluorescence}, + Owner = {bleguenn}, + Pages = {1184-1201}, + Timestamp = {2011.03.18}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Ume08, + Author = {Umezawa, K. and Nakamura, A. and Makino, H. and Citterio, D. and Suzuki, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:18:26 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/umezawa_2008a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Dyes, NIR, Bodipy}, + Owner = {bleguenn}, + Pages = {1550-1551}, + Timestamp = {2011.03.21}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared Region}, + Volume = {130}, + Year = {2008}} + +@article{Wad01, + Author = {Wada, M. and Ito, S. and Uno, H. and Murashima, T. and Ono, N. and Urano, T. and Urano, Y.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:23 +0100}, + Journal = {Tetrahedron Lett.}, + Owner = {bleguenn}, + Pages = {6711-6713}, + Timestamp = {2011.03.22}, + Volume = {42}, + Year = {2001}} + +@article{Yam01, + Author = {Yamada, K. and Toyota, T. and Takakura, K. and Ishimaru, M. and Sugawara, T.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:26:28 +0200}, + Journal = {New J. Chem.}, + Owner = {bleguenn}, + Pages = {667-669}, + Timestamp = {2011.03.22}, + Title = {Preparation of BODIPY probes for multicolor fluorescence imaging studies of membrane dynamics}, + Volume = {25}, + Year = {2001}} + +@article{Zha05d, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:46 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {1677-1679}, + Timestamp = {2011.03.22}, + Volume = {44}, + Year = {2005}} + +@article{Zha06h, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:35:26 +0200}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {7254-7263}, + Timestamp = {2011.03.20}, + Title = {Conformationally Restricted Aza-Bodipy: Highly Fluorescent Stable Near-Infrared-Absorbing Dye}, + Volume = {12}, + Year = {2006}} + +@article{Gut08, + Author = {Guthmuller, J. and Zutterman, F. and Champagne, B.}, + Date-Added = {2011-03-22 09:09:16 +0100}, + Date-Modified = {2011-03-22 09:09:58 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {2094--2100}, + Title = {Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine}, + Volume = {4}, + Year = {2008}} + +@article{Ols10, + Author = {Olsen, S.}, + Date-Added = {2011-03-22 09:08:10 +0100}, + Date-Modified = {2011-03-22 09:08:45 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1089--1103}, + Title = {A Modified Resonance-Theoretic Framework for Structure−Property Relationships in a Halochromic Oxonol Dye}, + Volume = {6}, + Year = {2010}} + +@article{Sen11, + Author = {Send, R. and Valsson, O. and Filippi, C.}, + Date-Added = {2011-03-21 16:06:29 +0100}, + Date-Modified = {2011-03-21 17:33:35 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {444--455}, + Title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods}, + Volume = {7}, + Year = {2011}} + +@article{Gor04, + Author = {Gorman, A. and Killoran, J. and O'Shea, C. and Kenna, T. and Gallagher, WM and O'Shea, D. F.}, + Date-Added = {2011-03-21 15:11:04 +0100}, + Date-Modified = {2011-03-21 15:14:07 +0100}, + Journal = {JACS}, + Pages = {10619--10631}, + Title = {In Vitro Demonstration of the Heavy-Atom Effect for Photodynamic Therapy}, + Volume = {126}, + Year = {2004}} + +@article{Bel11, + Author = {Bellier, Quentin and Pegaz, Sarah and Aronica, Christophe and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2011-03-21 13:46:38 +0100}, + Date-Modified = {2016-12-01 15:03:33 +0000}, + Doi = {10.1021/ol102701v}, + Issn = {1523-7060}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {22--25}, + Title = {{Near-Infrared Nitrofluorene Substitued Aza-Boron-dipyrromethenes Dyes}}, + Unique-Id = {{ISI:000285728000007}}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol102701v%7D}} + +@article{Kil02, + Author = {Killoran, J. and Allen, L. and Gallagher, J. F. and Gallagher, W. M. and O'Shea, D. F.}, + Date-Added = {2011-03-21 13:42:22 +0100}, + Date-Modified = {2013-11-12 09:20:48 +0000}, + Doi = {{10.1039/b204317c}}, + Issn = {{1359-7345}}, + Journal = {Chem. Commun.}, + Pages = {1862-1863}, + Title = {{Synthesis of BF2 chelates of tetraarylazadipyrromethenes and evidence for their photodynamic therapeutic behaviour}}, + Unique-Id = {{ISI:000177688900030}}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/b204317c%7D}} + +@article{Bur11, + Article-Number = {{084107}}, + Author = {Burns, Lori A. and Vazquez-Mayagoitia, Alvaro and Sumpter, Bobby G. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:03:00 +0100}, + Date-Modified = {2011-03-20 12:04:03 +0100}, + Doi = {{10.1063/1.3545971}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Month = {{FEB 28}}, + Number = {8}, + Pages = {084107}, + Title = {{Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals}}, + Unique-Id = {{ISI:000287811300010}}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3545971%7D}} + +@article{Tha11, + Author = {Thanthiriwatte, Kanchana S. and Hohenstein, Edward G. and Burns, Lori A. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:02:41 +0100}, + Date-Modified = {2011-03-20 12:05:04 +0100}, + Doi = {{10.1021/ct100469b}}, + Issn = {{1549-9618}}, + Journal = {J. Chem. Theory Comput.}, + Month = {{JAN}}, + Number = {1}, + Pages = {88--96}, + Title = {{Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions}}, + Unique-Id = {{ISI:000285990300010}}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct100469b%7D}} + +@article{Kah88, + Author = {Kahino, S. and Senoon K. and Haisa, M.}, + Date-Added = {2011-03-18 16:57:35 +0100}, + Date-Modified = {2011-03-18 16:58:32 +0100}, + Journal = {Acta Cryst. C}, + Pages = {1044--1046}, + Title = {Structure of 1,4-Diaminoanthraquinone Dihydrate}, + Volume = {44}, + Year = {1988}} + +@book{CRC70, + Address = {Cleveland, Ohio}, + Author = {Weast, R. C.}, + Date-Added = {2011-03-18 14:35:50 +0100}, + Date-Modified = {2011-03-18 14:35:50 +0100}, + Edition = {51st}, + Publisher = {The Chemical Rubber Company}, + Title = {Handbook of Chemistry and Physics}, + Year = 1970} + +@misc{zzz-aq1, + Date-Added = {2011-03-17 09:55:43 +0100}, + Date-Modified = {2011-03-17 10:53:37 +0100}, + Note = {Note that the vertical transitions reported in \ref{Table-1} have been determined using a non-equilibrium PCM model for the ground-state, and an equilibrium PCM approach for the excited-state. The latter cannot therefore be starightfowardly compared to fluorescence wavelengths, but this is not the topic of the present contribution.}} + +@misc{zzz-boule-2, + Date-Added = {2011-03-17 08:40:44 +0100}, + Date-Modified = {2011-03-17 08:40:44 +0100}, + Note = {Note that, for the fully-open form, two polymorphs have been identified by XRD ($\alpha$ and $\beta$ in Ref. \citenum{Hig02}) but the same molecular minima is reached after the PCM-PBE0 force minimization process}} + +@misc{zzz-boule-1, + Date-Added = {2011-03-16 09:04:22 +0100}, + Date-Modified = {2011-03-16 09:36:05 +0100}, + Note = {The distance ranges in \ref{Table-1} are due to the presence of several molecules of slightly different geometries and/or to thermal effects that do not allow to define only one bond length.}} + +@article{Jac10m, + Abstract = {{With the help of Time Dependent-Density Functional Theory (TD-DFT), we + evaluate the absorption and emission wavelengths of a group of + 1,8-naphthalimide derivatives. For both phenomena, the impact of the + bulk solvent effects have been modeled using the Polarizable Continuum + Model (PCM). The main goal of this contribution is to gather insights + regarding the accuracy of the PCM-TD-DFT protocol for modeling. + fluorescence wavelengths. For the naphthalimide compounds considered in + this paper, it turned out that the mean absolute deviations computed + for the absorption (0.13 eV) and. fluorescence (0.16 eV) phenomena are + similar, both being significantly reduced if a simple linear fit is + performed. The inclusion of environmental effects in the model appears + essential to ensure a valid description of the excited-state + properties. (C) 2010 Elsevier B. V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Jacquemin, D (Reprint Author), Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, Rue Bruxelles 61, B-5000 Namur, Belgium. {[}Jacquemin, Denis; Perpete, Eric A.] Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, B-5000 Namur, Belgium. {[}Scalmani, Giovanni] Gaussian Inc, Wallingford, CT 06492 USA. {[}Ciofini, Ilaria; Peltier, Cyril; Adamo, Carlo] Ecole Natl Super Chim Paris, Lab Electrochim \& Chim Analyt, UMR CNRS ENSCP 7575, F-75321 Paris, France.}}, + Author = {Jacquemin, Denis and Perpete, Eric A. and Scalmani, Giovanni and Ciofini, Ilaria and Peltier, Cyril and Adamo, Carlo}, + Author-Email = {{denis.jacquemin@fundp.ac.be carlo-adamo@enscp.fr}}, + Date-Added = {2011-03-09 14:12:40 +0100}, + Date-Modified = {2013-11-13 19:43:30 +0000}, + Doc-Delivery-Number = {{607ZA}}, + Doi = {{10.1016/j.chemphys.2010.04.032}}, + Funding-Acknowledgement = {{Belgian National Fund ; Wallonie-Bruxelles International ; Fonds de la Recherche Scientfique ; Ministere Francais des Affaires etrangeres et europeennes ; Ministere de l'Enseignement superieur et de la Recherche }}, + Funding-Text = {{D.J. and E. A. P. thank the Belgian National Fund for their research associate positions. The collaboration between the Belgian and French group is supported by the Wallonie-Bruxelles International, the Fonds de la Recherche Scientfique, the Ministere Francais des Affaires etrangeres et europeennes, the Ministere de l'Enseignement superieur et de la Recherche in the framework of Hubert Curien Partnership.}}, + Issn = {{0301-0104}}, + Journal = {Chem. Phys.}, + Journal-Iso = {{Chem. Phys.}}, + Keywords = {{Naphthalimide; Fluorescence; TD-DFT}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGIES; LARGE MOLECULES; EXCITED-STATE; SUBSTITUTED NAPHTHALIMIDES; ELECTRONIC-PROPERTIES; GAS-PHASE; EXCHANGE; FLUORESCENCE; DERIVATIVES}}, + Language = {{English}}, + Month = {{JUN 16}}, + Number = {1--3}, + Number-Of-Cited-References = {{61}}, + Pages = {61--66}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{0}}, + Title = {{Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation}}, + Type = {{Article}}, + Unique-Id = {{ISI:000278544600009}}, + Volume = {372}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2010.04.032%7D}} + +@article{Pel09b, + Abstract = {{The benzo{[}1,2]quinolizino{[}3,4,5,6-def]phenanthridinium,-9-phenyl + molecule (hereafter BQPT-ph(+)) has been considered as a representative + benchmark for simple organic and positively charged systems in solution + to test the environmental effects on computed UV-Visible spectra. In + particular the effects, both at geometric and electronic levels, + related to the inclusion of bulk solvent, using a polarizable continuum + model (PCM), and the explicit inclusion of the counterion (here BF4-) + will be discussed. Electronic transitions were computed at TD-DFT level + using a hybrid exchange correlation functional (PBE0) and a double zeta + valence basis set. Effect of inclusion of diffuse and polarization + function on the computed electronic spectra will also be discussed. + Finally, the importance of the vibronic structure to simulate the + experimental band shape will be considered focusing on the first + electronic transition, and computing ground and first excited states + optimized structures together with harmonic frequencies at DFT and + TD-DFT level, respectively. The good agreement obtained between + computed and experimental spectra confirms the good quality of both the + optimized geometries and the harmonic force fields. (C) 2009 Elsevier + B.V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Adarno, C (Reprint Author), Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, 11 Rue P\&M Curie, F-75231 Paris 05, France. {[}Peltier, Cyril; Adarno, Carlo; Ciofini, Ilaria] Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, F-75231 Paris 05, France. {[}Laine, Philippe P.] Univ Paris 05, CNRS, Chim \& Biochim Pharmacol \& Toxicol Lab, UMR 8601, F-75270 Paris, France. {[}Scalmani, Giovanni; Frisch, Michael J.] Gaussian Inc, Wallingford, CT 06492 USA.}}, + Author = {Peltier, Cyril and Laine, Philippe P. and Scalmani, Giovanni and Frisch, Michael J. and Adarno, Carlo and Ciofini, Ilaria}, + Author-Email = {{carlo-adamo@enscp.fr ilaria-ciofini@enscp.fr}}, + Date-Added = {2011-03-09 14:11:35 +0100}, + Date-Modified = {2011-03-09 14:11:56 +0100}, + Doc-Delivery-Number = {{518WK}}, + Doi = {{10.1016/j.theochem.2009.05.001}}, + Issn = {{0166-1280}}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Journal-Iso = {{Theochem-J. Mol. Struct.}}, + Keywords = {{DFT; TD-DFT; UV-Visible spectra; Environmental effects; Vibronic coupling}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; TD-DFT; 1,2,6-TRIARYLPYRIDINIUM CATIONS; 1,2-DIARYLPYRIDINIUM CATIONS; ADJUSTABLE-PARAMETERS; LARGE MOLECULES; EXCITED-STATES; GAS-PHASE; MODEL; APPROXIMATION}}, + Language = {{English}}, + Month = {{NOV 30}}, + Number = {{1-3, Sp. Iss. SI}}, + Number-Of-Cited-References = {{56}}, + Pages = {{94-99}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{5}}, + Title = {{Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study}}, + Type = {{Article}}, + Unique-Id = {{ISI:000271726100011}}, + Volume = {{914}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.theochem.2009.05.001%7D}} + +@article{Kla10, + Abstract = {{The photophysics and photochemistry of flavin molecules are of great + interest due to their role for the biological function of + flavoproteins. An important analysis tool toward the understanding of + the initial photoexcitation step of flavins is electronic and + vibrational spectroscopy, both in frequency and time domains. Here we + present quantum chemical {[}(time-dependent) density functional theory + ((TD-)DFT)] calculations for vibrational spectra of riboflavin, the + parent molecule of biological blue-light receptor chromophores, in its + electronic ground (S-0) and lowest singlet excited states (S-1). + Further, vibronic absorption spectra for the S-0 -> S-1 transition and + vibronic emission spectra for the reverse process are calculated, both + including mode mixing. Solvent effects are partially accounted for by + using a polarizable continuum model (PCM) or a conductor-like screening + model (COSMO). Calculated vibrational and electronic spectra are in + good agreement with measured ones and help to assign the experimental + signals arising from photoexcitation of flavins. In particular, upon + photoexcitation a loss of double bond character in the polar region of + the ring system is observed which leads to vibronic fine structure in + the electronic spectra. Besides vibronic effects, solvent effects are + important for understanding the photophysics of flavins in solution + quantitatively.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Saalfrank, P (Reprint Author), Univ Potsdam, Inst Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany. {[}Klaumuenzer, Bastian; Kroener, Dominik; Saalfrank, Peter] Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany.}}, + Author = {Klaumuenzer, Bastian and Kroener, Dominik and Saalfrank, Peter}, + Author-Email = {{petsaal@uni-potsdam.de}}, + Date-Added = {2011-03-09 14:10:08 +0100}, + Date-Modified = {2011-03-09 15:49:49 +0100}, + Doc-Delivery-Number = {{639GU}}, + Doi = {{10.1021/jp100642c}}, + Funding-Acknowledgement = {{Deutsche Forschungsgemeinschaft }}, + Funding-Text = {{We thank Luis Lustres (Berlin), for supplying the Raman spectrum of RE in DMSO, Bernhard Dick (Regensburg), for sharing results prior to publication, and Tatjana Domratcheva (Heidelberg) and Jan Gotze (Potsdam) for stimulating discussions. We gratefully acknowledge financial support from the Cluster of Excellence 304 ``Unifying Concepts in Catalysis{''} coordinated by the Technical University Berlin and funded by the Deutsche Forschungsgemeinschaft.}}, + Issn = {{1520-6106}}, + Journal = {J. Phys. Chem. B}, + Journal-Iso = {{J. Phys. Chem. B}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL CALCULATIONS; FRANCK-CONDON PRINCIPLE; CHLAMYDOMONAS-REINHARDTII; EXCITED-STATES; ABSORPTION-SPECTRA; AQUEOUS-SOLUTION; DOMAIN; FLAVINS; LOV; SPECTROSCOPY}}, + Language = {{English}}, + Month = {{AUG 26}}, + Number = {{33}}, + Number-Of-Cited-References = {{30}}, + Pages = {{10826-10834}}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{0}}, + Title = {{(TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution}}, + Type = {{Article}}, + Unique-Id = {{ISI:000280962100017}}, + Volume = {{114}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp100642c%7D}} + +@article{Imp09b, + Abstract = {{A simple vibronic model aimed at investigating the interplay between + bright excitonic states and dark charge-transfer (CT) states in stacked + adenine (Ade) nucleobases is presented. Two orbitals (the HOMO and the + LUMO) for each Ade site have been included in the electronic + Hamiltonian, whose parameters have been fitted to reproduce the main + features of the absorption spectra of two stacked 9-methyladenine + (9Me-A) molecules, computed in aqueous solution at the PCM/TD-PBEO + level. Three modes for each adenine unit have been included in the + Hamiltonian, to describe the main structural changes among the + different excited state minima of the adenine stacked dimer, as + described at the TD-DFT level. The developed vibronic Hamiltonian (four + electronic states and six nuclear coordinates) has been adopted to + perform quantum dynamical calculations of a photoexcited Ade stacked + dimer, utilizing the multiconfigurational time-dependent Hartree + method. The obtained results indicate that the transfer between the + bright excitonic state and the CT state is fast and effective.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Lami, A (Reprint Author), IPCF CNR, Area Ric, Via G Moruzzi 1, I-56124 Pisa, Italy. {[}Santoro, Fabrizio; Lami, Alessandro] IPCF CNR, Area Ric, I-56124 Pisa, Italy. {[}Improta, Roberto] Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. {[}Improta, Roberto] Univ Naples Federico 2, INSTM, I-80126 Naples, Italy. {[}Improta, Roberto] CNR, Ist Biostruct \& Bioimmagini, I-80134 Naples, Italy. {[}Barone, Vincenzo] Scuola Normale Super Pisa, I-56126 Pisa, Italy.}}, + Author = {Improta, Roberto and Santoro, Fabrizio and Barone, Vincenzo and Lami, Alessandro}, + Author-Email = {{lami@ipcf.cnr.it}}, + Date-Added = {2011-03-09 14:08:18 +0100}, + Date-Modified = {2013-01-15 15:44:42 +0000}, + Doc-Delivery-Number = {{539OF}}, + Doi = {{10.1021/jp906278t}}, + Issn = {{1089-5639}}, + Journal = {J. Phys. Chem. A}, + Journal-Iso = {{J. Phys. Chem. A}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; DNA DOUBLE HELICES; A-T DNA; AQUEOUS-SOLUTION; LARGE MOLECULES; GAS-PHASE; THYMINE DIMERIZATION; FLUORESCENCE-SPECTRA; BASE STACKING; PBE0 MODEL}}, + Language = {{English}}, + Month = {{DEC 31}}, + Number = {52}, + Number-Of-Cited-References = {{58}}, + Pages = {15346--15354}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{5}}, + Title = {{Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case}}, + Type = {{Article}}, + Unique-Id = {{ISI:000273263700142}}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp906278t%7D}} + +@article{Imp07b, + Abstract = {{A state specific (SS) model for the inclusion of solvent effects in + time dependent density functional theory (TD-DFT) computations of + emission energies has been developed and coded in the framework of the + so called polarizable continuum model (PCM). The new model allows for a + rigorous and effective treatment of dynamical solvent effects in the + computation of fluorescence and phosphorescence spectra in solution, + and it can be used for studying different relaxation time regimes. SS + and conventional linear response (LR) models have been compared by + computing the emission energies for different benchmark systems + (formaldehyde in water and three coumarin derivatives in ethanol). + Special attention is given to the influence of dynamical solvation + effects on LR geometry optimizations in solution. The results on + formaldehyde point out the complementarity of LR and SS approaches and + the advantages of the latter model especially for polar solvents and/or + weak transitions. The computed emission energies for coumarin + derivatives are very close to their experimental counterparts, pointing + out the importance of a proper treatment of nonequilibrium solvent + effects on both the excited and the ground state energies. The + availability of SS-PCM/TD-DFT models for the study of absorption and + emission processes allows for a consistent treatment of a number of + different spectroscopic properties in solution. (c) 2007 American + Institute of Physics.}}, + Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}}, + Affiliation = {{Improta, R (Reprint Author), Univ Naples Federico 2, Dipartimento Chim, Complesso Monte S Angelo,Via Cintia, I-80126 Naples, Italy. Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. CNR, Ist Biostrutture \& Bioimmagini, I-80134 Naples, Italy. Gaussian Inc, Wallingford, CT 06492 USA.}}, + Article-Number = {{074504}}, + Author = {Improta, Roberto and Scalmani, Giovanni and Frisch, Michael J. and Barone, Vincenzo}, + Author-Email = {{robimp@unina.it}}, + Date-Added = {2011-03-09 14:06:38 +0100}, + Date-Modified = {2014-05-05 16:16:10 +0000}, + Doc-Delivery-Number = {{202MH}}, + Doi = {{10.1063/1.2757168}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Journal-Iso = {{J. Chem. Phys.}}, + Keywords-Plus = {{ELECTRONIC EXCITATION-ENERGIES; LINEAR-RESPONSE METHODS; SOLVATION MODELS; AQUEOUS-SOLUTION; LARGE MOLECULES; ABSORPTION-SPECTRA; VIBRONIC STRUCTURE; CAR-PARRINELLO; EXCITED-STATES; PBE0 MODEL}}, + Language = {{English}}, + Month = {{AUG 21}}, + Number-Of-Cited-References = {{58}}, + Pages = {074504}, + Publisher = {{AMER INST PHYSICS}}, + Subject-Category = {{Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{16}}, + Title = {{Toward Effective and Reliable Fluorescence Energies in Solution by a New State Specific Polarizable Continuum Model Time Dependent Density Functional Theory Approach}}, + Type = {{Article}}, + Unique-Id = {{ISI:000248905300018}}, + Volume = {{127}}, + Year = {{2007}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2757168%7D}} + +@article{Fai10, + Abstract = {{Existing views on the deprotonation and complexation of + 1-amino-4-hydroxyanthraquinone are wrong. This compound, its anions, + and complexes with metals are not individual substances, but they form + a dynamic equilibrium mixture of keto-enol (keto-oxide) and amino-imine + tautomers. Different samples of the same compound differ by the + tautomeric composition, the respective information is contained in + their electron absorption spectra. In weak alkaline solutions the + deprotonation occurs exclusively at the hydroxy group. Most typical + structure of 1-amino-4-hydroxyanthraquinone anions is 1,10-quinoid, its + metal complexes have 9,10-and 1,10-quinoid structures. The ground + states of molecules are more responsible for the tautomeric + transformations than the excited states. Quantum-chemical calculations + of tautomeric anthraquinones by semiempirical PPP methods are more + reliable than modern ab initio calculations.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Peoples Friendship Univ, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.; Strashnov, P. V.] Russian Peoples Friendship Univ, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A. and Strashnov, P. V.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:33:26 +0100}, + Date-Modified = {2011-03-09 13:35:07 +0100}, + Doc-Delivery-Number = {{685TJ}}, + Doi = {{10.1134/S107036321010018X}}, + Issn = {{1070-3632}}, + Journal = {Russ. J. Gen. Chem.}, + Journal-Iso = {{Russ. J. Gen. Chem.}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; SPECTROPHOTOMETRIC DETERMINATION; ABSORPTION-SPECTRA; DIMETHYL-SULFOXIDE; AMINOANTHRAQUINONES; ANTHRAQUINONES; APPROXIMATION; SYSTEMS; INDO/S; DYES}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{10}}, + Number-Of-Cited-References = {{35}}, + Pages = {{1986-1995}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Multidisciplinary}}, + Times-Cited = {{0}}, + Title = {{Quantum-chemical and correlation study of deprotonation and complexation of 1-amino-4-hydroxyanthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284650700018}}, + Volume = {{80}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S107036321010018X%7D}} + +@article{Fai09, + Abstract = {{The compound widely known as 1,4-diamino-9,10-anthraquinone is in fact + an equilibrium mixture of 4,9-diamino-1,10-anthraquinone and tautomeric + imino forms, 10-amino-9-hydroxy-1,4-anthraquinone 1-imine and its + conformer, and 4-amino-1-hydroxy-9,10-anthraquinone 9-imine or + 4,9-dihydroxy-1,10-anthraquinone diimine. Amino-imino tautomerism and + rotational isomerism are responsible for fine structure of the + pi(l),pi{*}-absorption of the title compound.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Univ Peoples Friendship, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.] Russian Univ Peoples Friendship, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:30:19 +0100}, + Date-Modified = {2011-03-09 13:30:33 +0100}, + Doc-Delivery-Number = {{439TY}}, + Doi = {{10.1134/S1070428009030051}}, + Issn = {{1070-4280}}, + Journal = {Russ. J. Org. Chem.}, + Journal-Iso = {{Russ. J. Organ. Chem.}}, + Keywords-Plus = {{ELECTRONIC-ABSORPTION-SPECTRA; SUBSTITUTED DERIVATIVES; DYES; SOLVENTS}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{3}}, + Number-Of-Cited-References = {{32}}, + Pages = {{374-382}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Organic}}, + Times-Cited = {{1}}, + Title = {{Tautomerism of anthraquinones: VIII. Tautomerism and conformations of 1,4-diamino-9,10-anthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000265651200005}}, + Volume = {{45}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S1070428009030051%7D}} + +@article{Dah08b, + Abstract = {{Photophysical properties of 2,6-diamino-9,10-anthraquinone(2,6-DAAQ) + dye have been investigated in different solvents and solvent mixtures. + The fluorescence quantum yields, fluorescence lifetimes, radiative rate + constants, nonradiative rate constants and absorption and fluorescence + spectral characteristics show unusual deviations in the lower polarity + aprotic solvents in comparison to those in other aprotic solvents of + medium to higher polarities. The results indicate that the dye exists + in different structural forms in the lower and in the medium to higher + polarity solvents. Drawing an analogy with the results reported for + other amino-substituted dyes, it is inferred that 2,6-DAAQ dye adopts a + planar intramolecular charge transfer (ICT) structure in medium to + higher polarity solvents, where the amino lone pairs are in good + resonance with the anthraquinone pi-cloud. In the lower polarity + solvents, however, the dye is inferred to exist in a nonplanar + structure where the amino lone pairs are not in good resonance with the + anthraquinone pi-cloud. Due to these structural differences, the dye + displays significantly different photophysical behavior in the lower + polarity solvents than in the other solvents of medium to higher + polarities. Supportive evidence for the above structural changes has + been obtained from ab initio quantum chemical calculations on the + structures of the dye under different conditions. Unusual deviations in + the photophysical properties of 2,6-DAAQ dye in protic solvents in + comparison to those in aprotic solvents of similar polarities are + attributed to the intermolecular hydrogen bonding effect involving the + OH groups of the protic solvents and the quinonoid oxygens of the dye. + (c) 2007 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Pal, H (Reprint Author), Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Choudhury, S. Dutta; Mukherjee, T.; Pal, H.] Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Dahiya, P.] Bhabha Atom Res Ctr, NAA Unit, Div Analyt Chem, Bombay 400085, Maharashtra, India. {[}Maity, D. K.] Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, India.}}, + Author = {Dahiya, P. and Choudhury, S. Dutta and Maity, D. K. and Mukherjee, T. and Pal, H.}, + Author-Email = {{hpal@barc.gov.in}}, + Date-Added = {2011-03-09 11:29:54 +0100}, + Date-Modified = {2011-03-09 11:30:06 +0100}, + Doc-Delivery-Number = {{255DO}}, + Doi = {{10.1016/j.saa.2007.03.018}}, + Issn = {{1386-1425}}, + Journal = {SpectroChim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{amino-anthraquinones; photophysical properties; solvent polarity effect; structural changes}}, + Keywords-Plus = {{PHOTOPHYSICAL PROPERTIES; ELECTRON-TRANSFER; RADIATIONLESS DEACTIVATION; AROMATIC-HYDROCARBONS; ACCEPTOR SYSTEMS; SINGLET OXYGEN; FLUORESCENCE; ANTHRAQUINONES; STATE; MECHANISM}}, + Language = {{English}}, + Month = {{JAN}}, + Number = {{1}}, + Number-Of-Cited-References = {{42}}, + Pages = {{134-141}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{7}}, + Title = {{Solvent polarity induced structural changes in 2,6-diamino-9,10-anthraquinone dye}}, + Type = {{Article}}, + Unique-Id = {{ISI:000252637300023}}, + Volume = {{69}}, + Year = {{2008}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2007.03.018%7D}} + +@article{Sid09, + Abstract = {{The ground state (mu(g)) and the excited state (mu(e)) dipole moments + of three substituted anthraquinones, namely + 1-aminoanthracene-9,10-dione (AAQ), + 1-(methylamino)anthracence-9,10-dione (MAQ) and + 1,5-diaminoanthracene-9,10-dione (DAQ) were estimated in various + solvents. The dipole moments (mu(g) and mu(g)) were estimated from + Lippert, Bakhshiev, Kawski-Chamma-Viallet, McRae and Suppan equations + by using the variation of Stokes shift with the solvent dielectric + constant and refractive index. The excited state dipole moments were + also calculated by using the variation of Stokes shift with microscopic + solvent polarity parameter (E-T(N)). It was observed that dipole moment + values of excited states (mu(e)) were higher than corresponding ground + state values (mu(g)), indicating a substantial redistribution of the + pi-electron densities in a more polar excited state for all the + molecules investigated. (c) 2008 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Hanagodimath, SM (Reprint Author), Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India. {[}Siddlingeshwar, B.; Hanagodimath, S. M.] Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India.}}, + Author = {Siddlingeshwar, B. and Hanagodimath, S. M.}, + Author-Email = {{smhmath@rediffmail.com}}, + Date-Added = {2011-03-09 11:28:37 +0100}, + Date-Modified = {2011-03-09 11:28:49 +0100}, + Doc-Delivery-Number = {{409TM}}, + Doi = {{10.1016/j.saa.2008.10.020}}, + Issn = {{1386-1425}}, + Journal = {SpectroChim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{Ground- and excited-state dipole moments; Solvatochromic method; Stokes shift; Aminoanthraquinones}}, + Keywords-Plus = {{SOLVENT POLARITY PARAMETER; DIPOLMOMENTEN ANGEREGTER MOLEKULE; FLUORESCENCE-SPECTRA; LASER-DYES; 1-AMINO-9,10-ANTHRAQUINONE DYE; PHOTOPHYSICAL PROPERTIES; ELECTRONIC ABSORPTION; COUMARIN DYES; STEADY-STATE; SHIFTS}}, + Language = {{English}}, + Month = {{APR}}, + Number = {{3}}, + Number-Of-Cited-References = {{61}}, + Pages = {{490-495}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{6}}, + Title = {{Estimation of first excited singlet-state dipole moments of aminoanthraquinones by solvatochromic method}}, + Type = {{Article}}, + Unique-Id = {{ISI:000263528700007}}, + Volume = {{72}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2008.10.020%7D}} + +@article{Jun10, + Abstract = {{Based on azo group and anthraquinone moiety, new black matrix pigment + materials AAQ and DAAQ were synthesized for the first time through + Suzuki C-N coupling. As a result of verifying UV-visible absorption + spectra of the synthesized materials, DAAQ was found to absorb the + entire visible region in 400800nm in solution state with high + extinction coefficient of 8.1x103L/cm center dot mol. Realization of + black color using a single material is expected to be useful for black + matrix application. Also in film state made through spin coating, both + AAQ and DAAQ absorbed the entire visible region.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Park, J (Reprint Author), Catholic Univ Korea, Dept Chem, Display Res Ctr, 43-1 Yeokgok, Wonmi 420743, Bucheon, South Korea. {[}Jung, Jiyun; Park, Youngil; Park, Jongwook] Catholic Univ Korea, Dept Chem, Display Res Ctr, Wonmi 420743, Bucheon, South Korea. {[}Jaung, Jae-Yun] Hanyang Univ, Dept Fiber \& Polymer Engn, Seoul 133791, South Korea.}}, + Author = {Jung, Jiyun and Park, Youngil and Jaung, Jae-Yun and Park, Jongwook}, + Author-Email = {{hahapark@catholic.ac.kr}}, + Date-Added = {2011-03-08 16:14:43 +0100}, + Date-Modified = {2011-03-08 16:14:54 +0100}, + Doc-Delivery-Number = {{680JM}}, + Doi = {{10.1080/15421406.2010.495684}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy (MKE), Republic of Korea ; Korea government {[}M2009A010800007]}}, + Funding-Text = {{This research was supported by a grant (Catholic Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This study was supported by a grant (Hanyang Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (No. M2009A010800007). This study was supported by a grant from the Strategy Project funded by the Ministry of Knowledge Economy (MKE), Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; azo group; black matrix; LCD}}, + Keywords-Plus = {{DYES}}, + Language = {{English}}, + Number-Of-Cited-References = {{14}}, + Pages = {{88-94}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Synthesis of New Single Black Pigments Based on Azo and Anthraquinone Moieties for LCD Black Matrix}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284228200011}}, + Volume = {{529}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.495684%7D}} + +@article{Sez10, + Abstract = {{The tetra substituted metallophthalocyanines 2 and 3, soluble in common + organic solvents, bearing four + 2-(9,10-dioxo-9,10-dihydro-anthracen-2-yl-methyl)-malonic acid diethyl + ester functionalities were synthesized from the corresponding + phthalodinitrile 1 and divalent metal salts at 170 C in fused state. + Reaction of with manganese (2+) acetate in n-pentanol led to the + manganese (3+) phthalocyanine 4. Furthermore, the unsymmetrical copper + phthalocyanine 5 containing one + 2-(9,10-dioxo-9,10-dihydroanthracen-2-yl-methyl)-malonic acid diethyl + ester moiety was synthesized using a statistical approach. The new + compounds were characterized by elemental analysis together with FT-IR, + H-1-NMR, C-13-NMR, and UV-vis spectroscopy and via mass spectrometric + analysis. The electrochemical, in situ spectroelectrochemical, and in + situ electrocolorimetric measurements represent that while MPcs give + common ring-based and/or metal-based electron transfer processes, these + processes were considerably affected with the redox processes of the AQ + units attached to the phthalocyanine ring. At the same time attachments + of the AQ units to the phthalocyanine rings improve the reversibility + of the AQ units due to the electron donor-acceptor interaction between + the AQ units and phthalocyanine ring. The AQ units also alter the color + states of the phthalocyanines. (C) 2010 Elsevier B.V. All rights + reserved.}}, + Address = {{PO BOX 564, 1001 LAUSANNE, SWITZERLAND}}, + Affiliation = {{Sener, MK (Reprint Author), Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Sezer, Burcu; Sener, M. Kasim; Erdogmus, Ali; Avciata, Ulvi] Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Koca, Atif] Marmara Univ, Dept Chem Engn, TR-34722 Istanbul, Turkey.}}, + Author = {Sezer, Burcu and Sener, M. Kasim and Koca, Atif and Erdogmus, Ali and Avciata, Ulvi}, + Author-Email = {{mkasimsener@gmail.com}}, + Date-Added = {2011-03-08 16:14:29 +0100}, + Date-Modified = {2011-03-08 16:14:37 +0100}, + Doc-Delivery-Number = {{673RY}}, + Doi = {{10.1016/j.synthmet.2010.08.002}}, + Funding-Acknowledgement = {{Yildiz Technical University {[}2010-01-02-KAP01]}}, + Funding-Text = {{This work was supported by the Research Fund of the Yildiz Technical University (Project Number: 2010-01-02-KAP01).}}, + Issn = {{0379-6779}}, + Journal = {Synth. Met.}, + Journal-Iso = {{Synth. Met.}}, + Keywords = {{Phthalocyanine-anthraquinone hybrids; Electrochemistry; Unsymmetrical phthalocyanines; Spectroelectrochemistry}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{50}}, + Pages = {{2155-2166}}, + Publisher = {{ELSEVIER SCIENCE SA}}, + Subject-Category = {{Materials Science, Multidisciplinary; Physics, Condensed Matter; Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Synthesis, electrochemistry, spectroelectrochemistry and electrocolorimetry of phthalocyanine-anthraquinone hybrids}}, + Type = {{Article}}, + Unique-Id = {{ISI:000283681900018}}, + Volume = {{160}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.synthmet.2010.08.002%7D}} + +@article{Yoo10, + Abstract = {{The color properties of liquid-crystal displays are usually classified + on the basis of color representations, contrast ratios, and brightness, + which primarily depend on the properties of pigments. Among these + classifications, the contrast ratio can be improved by minimizing the + light scattering of the pigment particles, which is directly related to + the degree of dispersion. Therefore, synergists are usually applied to + increase the contrast ratio by augmenting the efficiency of the + dispersion. In this study, synergists containing anthraquinone as a + backbone were synthesized and then their performance in improving the + contrast ratio was examined.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Yoon, C (Reprint Author), Sejong Univ, Dept Chem, 98 Gunja Dong, Seoul 143747, South Korea. {[}Yoon, Chun] Sejong Univ, Dept Chem, Seoul 143747, South Korea. {[}Choi, Jae-Hong] Kyungpook Natl Univ, Dept Text Syst Engn, Taegu, South Korea. {[}Kim, Jae Pil] Seoul Natl Univ, Dept Mat Sci \& Engn, Seoul, South Korea.}}, + Author = {Yoon, Chun and Choi, Jae-Hong and Kim, Jae Pil}, + Author-Email = {{chuny@sejong.ac.kr}}, + Date-Added = {2011-03-08 16:12:45 +0100}, + Date-Modified = {2011-03-08 16:14:17 +0100}, + Doc-Delivery-Number = {{695DC}}, + Doi = {{10.1080/15421406.2010.526459}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy, Republic of Korea }}, + Funding-Text = {{This study was supported by a grant from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy, Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; contrast ratio; liquid-crystal display; pigment; synergist}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{12}}, + Pages = {{102-112}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Improving the Contrast Ratio of Red Pixels in Liquid-Crystal Displays by Synthesizing Synergists from an Anthraquinone Colorant}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285349800010}}, + Volume = {{533}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.526459%7D}} + +@article{Zha11, + Abstract = {{Reported previously by our group, one-pot cycloaddition using + naphthoquinone, sodium azide and alkyl halides can lead to the + formation of both 1-alkyl-1H- and + 2-alkyl-2H-naphtho{[}2,3-d]triazole-4,9-diones. Herein, the effect of + leaving group and additive in dictating the selectivity between the + formation of 1-alkyl-1H- and 2-alkyl-2H-naphtho{[}2,3-d] + triazole-4,9-diones has been further investigated. In the process of + investigating the factors that control the selectivity and the + biological activity associated with these two compounds, a novel class + of antibacterial cationic anthraquinone analogs has been developed. + Although these compounds are structurally similar, different + antibacterial profiles are noted. One lead compound, 4e manifests high + potency (MIC < 1 mu g/mL) and selectivity against Gram positive (G+) + pathogens including methicillin-resistant Staphylococcus aureus (MRSA) + while exerting only modest activity against Gram negative (G-) + bacteria. Other lead compounds (4f and 4g) exhibit broad antibacterial + activity including MRSA and vancomycin-resistant Enterococcus faecalis + (VRE) that is comparable to other commercially available cationic + antiseptic chemicals. This unique difference in antibacterial profile + may pave the way for the development of new therapeutic agents. (C) + 2010 Elsevier Ltd. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Chang, CWT (Reprint Author), Utah State Univ, Dept Chem \& Biochem, 0300 Old Main Hill, Logan, UT 84322 USA. {[}Zhang, Jianjun; Redman, Nathan; Litke, Anthony Phillip; Chan, Ka Yee; Chang, Cheng-Wei Tom] Utah State Univ, Dept Chem \& Biochem, Logan, UT 84322 USA. {[}Zeng, Jia; Zhan, Jixun] Utah State Univ, Dept Biol Engn, Logan, UT 84322 USA.}}, + Author = {Zhang, Jianjun and Redman, Nathan and Litke, Anthony Phillip and Zeng, Jia and Zhan, Jixun and Chan, Ka Yee and Chang, Cheng-Wei Tom}, + Author-Email = {{tom.chang@usu.edu}}, + Date-Added = {2011-03-08 16:05:32 +0100}, + Date-Modified = {2011-03-08 16:05:52 +0100}, + Doc-Delivery-Number = {{700GA}}, + Doi = {{10.1016/j.bmc.2010.11.001}}, + Funding-Acknowledgement = {{Department of Chemistry and Biochemistry, Utah State University }}, + Funding-Text = {{We acknowledge the support from Department of Chemistry and Biochemistry, Utah State University.}}, + Issn = {{0968-0896}}, + Journal = {Bioorg. Med Chem.}, + Journal-Iso = {{Bioorg. Med. Chem.}}, + Keywords = {{Antibacterials; Antibiotics; Anthraquinone derivatives}}, + Keywords-Plus = {{QUATERNARY AMMONIUM-COMPOUNDS; LEAVING GROUP ABILITY; CLOSTRIDIUM-DIFFICILE; STAPHYLOCOCCUS-AUREUS; DERIVATIVES; RESISTANCE; INHIBITORS; AGENTS; NAPHTHAZARINS; DAUNORUBICIN}}, + Language = {{English}}, + Month = {{JAN 1}}, + Number = {{1}}, + Number-Of-Cited-References = {{33}}, + Pages = {{498-503}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Biochemistry \& Molecular Biology; Chemistry, Medicinal; Chemistry, Organic}}, + Times-Cited = {{0}}, + Title = {{Synthesis and antibacterial activity study of a novel class of cationic anthraquinone analogs}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285724800050}}, + Volume = {{19}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.bmc.2010.11.001%7D}} + +@article{Wer11, + Abstract = {{Non-lethal alternatives are needed to manage bird damage to + confectionery and oilseed sunflower crops (Helianthus annuus). + Ring-necked pheasants (Phasianus colchicus) can cause localized damage + to newly planted sunflower, and blackbirds (Icterids) damage ripening + sunflower annually in the United States of America. We conducted seed + germination experiments, a repellent efficacy study with ring-necked + pheasants and Avipel (R) repellent (a.i. 50\% 9,10-anthraquinone), and + laboratory and field efficacy studies with common grackles (Quiscalus + quiscula) and Avipel (R)-treated confectionery sunflower. Compared to + the germination of seeds not treated with anthraquinone, we observed no + negative effects of up to 12,223 ppm, 14,104 ppm, and 11,569 ppm + anthraquinone seed treatments for germination of confectionery + sunflower, oilseed sunflower, and canola seeds, respectively. Pheasants + avoided emergent sunflower seedlings (12 days post-planting) from + 15,800 ppm anthraquinone seed treatments during a caged preference test + (P = 0.045). We observed a positive concentration-response relationship + (P = 0.001) and predicted a threshold concentration (i.e., 80\% + repellency) of 9200 ppm anthraquinone for common grackles offered + Avipel (R)-treated confectionery sunflower seeds. Grackles also + reliably discriminated between untreated sunflower and seeds treated + with 1300 ppm anthraquinone in captivity (P < 0.001). During our field + efficacy study for ripening confectionery sunflower, we observed 18\% + damage among anthraquinone-treated enclosures and 64\% damage among + untreated enclosures populated with common grackles (P < 0.001). + Harvested seed mass averaged 2.54 kg (dry weight) among treated + enclosures and 1.24 kg among untreated enclosures (P < 0.001). Our + laboratory and field efficacy data provide a reliable basis for + planning future field applications of anthraquinone-based repellents + for protection of sunflower crops. Supplemental field efficacy studies + are necessary for development of an effective avian repellent and + management of avian depredation of ripening agricultural crops, + including oilseed sunflower. Published by Elsevier B.V.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Werner, SJ (Reprint Author), Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, 4101 LaPorte Ave, Ft Collins, CO 80521 USA. {[}Werner, Scott J.; Carlson, James C.; Pettit, Susan E.; Tupper, Shelagh K.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Ft Collins, CO 80521 USA. {[}Linz, George M.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Bismarck, ND 58501 USA. {[}Santer, Michele M.] Arkion Life Sci, New Castle, DE 19720 USA.}}, + Author = {Werner, Scott J. and Linz, George M. and Carlson, James C. and Pettit, Susan E. and Tupper, Shelagh K. and Santer, Michele M.}, + Author-Email = {{Scott.J.Werner@aphis.usda.gov}}, + Date-Added = {2011-03-08 16:02:59 +0100}, + Date-Modified = {2011-03-08 16:03:41 +0100}, + Doc-Delivery-Number = {{717QX}}, + Doi = {{10.1016/j.applanim.2010.11.010}}, + Funding-Acknowledgement = {{National Sunflower Association (Mandan, ND, USA) ; North Dakota Oilseed Council (Mandan, ND, USA) }}, + Funding-Text = {{This research was supported by the National Sunflower Association (Mandan, ND, USA). Our field efficacy study was partially funded by the North Dakota Oilseed Council (Mandan, ND, USA). Our germination and feeding experiments were conducted with Avipel (R) repellent (Arkion (R) Life Sciences, New Castle, DE, USA). Corporate collaborations do not imply endorsement by the United States Department of Agriculture. We appreciate the National Wildlife Research Center animal care staff that provided daily care of all birds throughout quarantine and holding for our repellent efficacy studies. We thank M. Klosterman, A. Slowik, and M. Strassburg for their dedicated assistance as we established our 2009 sunflower field enclosures. We also thank S.B. Canavelli, D.A. Goldade, B.A. Kimball, LA, Orduna, E.N. Rodriguez, and M.E. Tobin for constructive feedback from their review of our manuscript.}}, + Issn = {{0168-1591}}, + Journal = {Appl. Anim. Behav. Sci.}, + Journal-Iso = {{Appl. Anim. Behav. Sci.}}, + Keywords = {{Chemical repellent; Confectionery sunflower; Helianthus annuus; Oilseed sunflower; Phasianus colchicus; Quiscalus quiscula}}, + Keywords-Plus = {{REDUCE BLACKBIRD DAMAGE; NEWLY PLANTED RICE; REGISTERED PESTICIDES; CAFFEINE}}, + Language = {{English}}, + Month = {{JAN 31}}, + Number = {{2-4}}, + Number-Of-Cited-References = {{26}}, + Pages = {{162-169}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Agriculture, Dairy \& Animal Science; Behavioral Sciences; Veterinary Sciences}}, + Times-Cited = {{0}}, + Title = {{Anthraquinone-based bird repellent for sunflower crops}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287063600013}}, + Volume = {{129}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.applanim.2010.11.010%7D}} + +@article{Pal11, + Abstract = {{The electrochemical copolymerization of aniline (ANI) with + 1-amino-9,10-anthraquinone (1-AAQ) was carried out in 4 M sulfuric acid + by potential cycling in the potential range of -0.1 V to 1.3 V vs. SCE. + Copolymer films were grown from different feed ratios of ANI and 1-AAQ + (0.2:0.8, 0.4:0.6, 0.5:0.5, 0.6:0.4, 0.8:0.2) on a glassy carbon + electrode (GCE). Studies on the effect of scan rate on the conductivity + of the copolymer film confirmed the formation of a stable conducting + copolymer film. The FTIR spectrum recorded for the copolymer film + provides concrete evidence of copolymer formation, since it indicates + the presence of quinone units in the copolymer backbone. XRD data + (particle size: 47 nm) and SEM (grain size: 100 nm) micrographs provide + a clear picture of the nano-sized polymeric particles formed. It is + envisaged that the newly reported copolymer could be a useful material + for performing the catalytic reduction of oxygen in an acidic medium-a + useful process for fuel cell applications.}}, + Address = {{VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}}, + Affiliation = {{Manisankar, P (Reprint Author), Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India. {[}Palaniappan, Subramanian; Manisankar, Paramasivam] Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India.}}, + Author = {Palaniappan, Subramanian and Manisankar, Paramasivam}, + Author-Email = {{pms11@rediffmail.com}}, + Date-Added = {2011-03-08 16:00:25 +0100}, + Date-Modified = {2011-03-08 16:00:38 +0100}, + Doc-Delivery-Number = {{723KW}}, + Doi = {{10.1007/s10965-010-9420-6}}, + Funding-Acknowledgement = {{CSIR, New Delhi ; University Grants Commission, New Delhi, India }}, + Funding-Text = {{One of the authors, SP.Palaniappan, would like to thank CSIR, New Delhi for providing a Senior Research Fellowship (vide CSIR letter no. 9/688(011)/9-EMR-I dt. 23.04.2009), and P. Manisankar would like to place on record his sincere thanks to the University Grants Commission, New Delhi, India, for the financial support extended to the Department of Industrial Chemistry through the SAP scheme.}}, + Issn = {{1022-9760}}, + Journal = {J. Polym. Res.}, + Journal-Iso = {{J. Polym. Res.}}, + Keywords = {{1-Amino-9,10-anthraquinone; Electropolymerization; Cyclic voltammetry; X-ray diffraction; Copolymer}}, + Keywords-Plus = {{O-TOLUIDINE; DECAVANADIUM COMPLEX; POLYANILINE BLENDS; OXYGEN REDUCTION; CHARGE-TRANSFER; ANILINE; POLYMERS; ACID; FILMS; ELECTROPOLYMERIZATION}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{2}}, + Number-Of-Cited-References = {{50}}, + Pages = {{311-317}}, + Publisher = {{SPRINGER}}, + Subject-Category = {{Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Electrochemical synthesis and characterization of poly(aniline-co-1-amino-9,10-anthraquinone), a nanosized conducting copolymer}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287506400019}}, + Volume = {{18}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10965-010-9420-6%7D}} + +@article{Iwa11, + Abstract = {{Attractive correlations among molecular structures, solubilities in + fluorinated media, thermal properties and absorption spectra of several + anthraquinone dichroic dyes with phenylthio and/or anilino groups were + investigated. These dyes are classifiable into three types from the + viewpoint of correlations between thermal properties and solubilities. + The first group consists of hardly soluble anthraquinone dyes with the + same phenylthio groups at positions 1 and 5. They have large enthalpy + of fusions (94-127 kg/kJ) which induce strong interactions among dye + molecules. The second group consists of dyes with two different + phenylthio groups at positions 1 and 5. They have smaller enthalpy of + fusions (around 60 kg/kJ) and can be solved in the cases of some + combinations of phenylthio groups. The third group consists of dyes + with two different phenylthio groups and one of them has a + trifluoromethyl group at a meta position. They have very low enthalpy + of fusions (2.8-22.8 kg/kJ) and their solubilities are very large even + at low temperatures. The difference between the solubility in + fluorinated liquid crystals and in fluorinated solvents suggests that + dyes in liquid crystal phase have specific solvation forms that are + different from those in isotropic phase.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Iwanaga, H (Reprint Author), Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan. {[}Iwanaga, Hiroki; Aiga, Fumihiko] Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan.}}, + Author = {Iwanaga, Hiroki and Aiga, Fumihiko}, + Author-Email = {{hiroki.iwanaga@toshiba.co.jp}}, + Date-Added = {2011-03-08 15:57:41 +0100}, + Date-Modified = {2011-03-08 15:59:17 +0100}, + Doc-Delivery-Number = {{722BT}}, + Doi = {{10.1080/02678292.2010.531149}}, + Issn = {{0267-8292}}, + Journal = {Liq. Cryst.}, + Journal-Iso = {{Liq. Cryst.}}, + Keywords = {{dichroic dye; anthraquinone dye; solubility; thermal property}}, + Keywords-Plus = {{LIQUID-CRYSTAL DISPLAYS; ORDER PARAMETERS; HOST; MIXTURES}}, + Language = {{English}}, + Number = {{2}}, + Number-Of-Cited-References = {{22}}, + Pages = {{135-148}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {Correlations among molecular structures, solubilities in fluorinated media, thermal properties and absorption spectra of anthraquinone dichroic dyes with phenylthio and/or anilino groups}, + Type = {{Article}}, + Unique-Id = {{ISI:000287405700002}}, + Volume = {{38}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/02678292.2010.531149%7D}} + +@book{Hun03, + Address = {Weinheim}, + Author = {Hunger, K.}, + Date-Added = {2011-03-08 10:08:00 +0100}, + Date-Modified = {2011-11-02 14:19:54 +0100}, + Publisher = {Wiley-VCH}, + Title = {Industrial Dyes}, + Year = {2003}} + +@article{Mar07, + Author = {Mardyukov, A. and Sanchez-Garcian E. and Rodziewicz, P. and Doltsinis, N. L. and Sander, W.}, + Date-Added = {2011-03-01 15:31:29 +0100}, + Date-Modified = {2011-03-09 15:48:28 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {10552--10561}, + Title = {Formamide Dimers: A Computational and Matrix Isolation Study}, + Volume = {111}, + Year = {2007}} + +@article{Rod07, + Author = {Rodziewicz, P. and Doltsinis, N. L.}, + Date-Added = {2011-03-01 15:28:40 +0100}, + Date-Modified = {2016-10-08 17:31:34 +0000}, + Journal = {ChemPhysChem}, + Pages = {1959-1968}, + Title = {Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral-- Zwitterion Equilibrium of Phenylalanine}, + Volume = 8, + Year = 2007} + +@article{Bae10, + Author = {Baer, M. and Marx, D. and Mathias, G.}, + Date-Added = {2011-03-01 15:09:59 +0100}, + Date-Modified = {2011-03-01 15:11:01 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {7346--7349}, + Title = {Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations}, + Volume = {49}, + Year = {2010}} + +@article{Sun10, + Author = {Sun, J. and Bousquet, D. and Forbert, H. and Marx, D.}, + Date-Added = {2011-03-01 14:58:53 +0100}, + Date-Modified = {2011-03-09 15:49:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {114508}, + Title = {Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics}, + Volume = {133}, + Year = {2010}} + +@article{Per, + Date-Added = {2011-02-28 09:35:28 +0100}, + Date-Modified = {2011-02-28 09:35:46 +0100}} + +@article{Gue10, + Author = {Guerchais, V. and Ordonneau, L. and Le Bozec, H.}, + Date-Added = {2011-02-28 08:52:53 +0100}, + Date-Modified = {2011-02-28 08:53:36 +0100}, + Journal = {Coord. Chem. 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M.}, + Journal = JCP, + Pages = {2034--2043}, + Volume = 100, + Year = 1994} + +@article{Cha94b, + Author = {Champagne, B. and \"Ohrn, Y}, + Journal = CPL, + Pages = {551}, + Volume = 217, + Year = 1994} + +@article{Cha94c, + Author = {Champagne, B. and Perpe\`ete, E. A. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {10796}, + Volume = 101, + Year = 1994} + +@article{Cha94d, + Author = {Champagne, B. and Fripiat, J. G. and Andr\'e, J. M.}, + Journal = {Nonlinear Optics}, + Pages = {229}, + Volume = 6, + Year = 1994} + +@article{Cha95a, + Author = {Champagne, B. and Jacquemin, D. and Andr\'e, J. M.}, + Journal = {SPIE proceedings}, + Pages = {71--81}, + Title = {Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains}, + Volume = 2527, + Year = 1995} + +@article{Cha95b, + Author = {Champagne, B. and Mosley, D. H. and Vra\v{c}ko, M. and Andr\'e, J. M.}, + Journal = PRA, + Pages = {1039--1053}, + Title = {ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS .2. BOND-LENGTH-ALTERNATION EFFECTS}, + Volume = 52, + Year = 1995} + +@article{Cha96a, + Author = {Champagne, B. and Jacquemin, D. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {J. Phys. Chem. A}, + Pages = {3158--3165}, + Title = {Ab Initio Coupled Hartree-Fock Investigation of the Static First Hyperpolarizability of Model All-trans Polymethineimine Oligomers of Increasing Size}, + Volume = 101, + Year = {1997}} + +@article{Cha96b, + Author = {Champagne, B. and Mosley, D. H.}, + Journal = JCP, + Pages = {3592--3603}, + Title = {Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains. M{\o}ller-Plesset perturbation theory investigation of hydrogen model chains}, + Volume = 105, + Year = 1996} + +@article{Cha96c, + Author = {Champagne, B. and Mosley, D. H. and Fripiat, J. G. and Andr\'e, J. M.}, + Journal = PRB, + Pages = {2381--2389}, + Title = {Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes}, + Volume = 54, + Year = 1996} + +@article{Cha96d, + Author = {Champagne, B. and Andr\'e, J. M. and \"Ohrn, Y.}, + Journal = IJQC, + Pages = {811--821}, + Title = {Ab initio dynamic polaruzabilities of polymer 1. Hydrogen chain model}, + Volume = 57, + Year = {1996}} + +@article{Cha96e, + Author = {Champagne, B. and Mosley, D. H. Andr\'e, J. M. and Fripiat, J. G. and \"Ohrn, Y.}, + Journal = JCP, + Pages = {1166--1167}, + Title = {Comment on size consistenvy and size extensivity of linear reponse properties using electron propagator (JCP 102 8967 (1995)}, + Volume = 104, + Year = 1996} + +@article{Cha97, + Author = {Challacombe, M. and Schwegler, E.}, + Journal = JCP, + Pages = {5526--5536}, + Title = {Linear scaling computation of the Fock matrix}, + Volume = 106, + Year = 1997} + +@article{Cha97b, + Author = {Champagne, B. and Deumens, E. and \"Ohrn, Y.}, + Journal = JCP, + Pages = {5433--5444}, + Volume = 107, + Year = 1997} + +@article{Cha98, + Author = {Champagne, B. and Perp\`ete, E. and Andr\'e, J. M.}, + Journal = IJQC, + Pages = {751--761}, + Title = {Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: an ab initio tdhf oligomeric approach}, + Volume = 70, + Year = 1998} + +@article{Cha98b, + Author = {Champagne, B. and Mennucci, B. and Cossi, M. and Cammi, R. and Tomasi, J.}, + Journal = CP, + Pages = {153--163}, + Title = {An ab intio time dependent hartree-fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum approach}, + Volume = 238, + Year = 1998} + +@article{Cha98c, + Author = {Champagne, B. and Kirtman, B.}, + Journal = JCP, + Pages = {6450}, + Volume = 108, + Year = 1999} + +@article{Cha98d, + Author = {Champagne, B. and Perp\`ete, E. A. and Legrand, T. and Jacquemin, D. and Andr\'e, J. M.}, + Journal = Faraday, + Pages = {1547--1553}, + Volume = 94, + Year = 1998} + +@article{Cha98e, + Author = {Champagne, B. and Legrand, T. and Perp\`ete, E. A and Quinet, O. and Andr\'e, J. M.}, + Journal = {Coll. Czech. Chem. Comm.}, + Pages = {1295--1308}, + Volume = 63, + Year = 1998} + +@article{Cha98f, + Author = {Champagne, B. and Perp\`ete, E. A and van Gisbergen, S.J.A. and Baerends, E. J. and Snijders, J. G. and Soubra-Ghaoui, C. and Robins, K.A. and Kirtman, B.}, + Journal = JCP, + Pages = {10489--10498}, + Title = {Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains}, + Volume = 109, + Year = 1998} + +@article{Cha99a, + Author = {Champagne, B. and Kirtman, B.}, + Journal = CP, + Pages = {213--226}, + Volume = 245, + Year = 1999} + +@article{Cha99b, + Author = {Champagne, B. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {441--447}, + Title = {Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains}, + Volume = 75, + Year = 1999} + +@article{Cha00a, + Author = {Champagne, B. and Luis, J. M. and Duran, M. and Andr\'es, J.L. and Kirtman, B.}, + Journal = JCP, + Pages = {1011}, + Volume = 112, + Year = 2000} + +@article{Cha00b, + Author = {Champagne, B. and Perp\`ete, E. A. and Jacquemin, D. and van Gisbergen, S.J.A. and Baerends, E.J. and Soubra-Ghaoui, C. and Robins, K.A. and Kirtman, B.}, + Journal = JPCA, + Pages = {4755--4763}, + Title = {Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push?Pull $\pi$-Conjugated Systems}, + Volume = 104, + Year = 2000} + +@article{Cha01, + Author = {Chaban, G. M. and Gerber, R. 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L.}, + Journal = IJQC, + Pages = {593--606}, + Volume = {S24}, + Year = 1990} + +@article{Fri94, + Author = {Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.}, + Date-Modified = {2011-11-02 12:02:05 +0100}, + Journal = JPC, + Pages = {11623--11627}, + Title = {Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields}, + Volume = {98}, + Year = 1994} + +@book{Fri95, + Address = {Carnegie-Mellon University, Pittsburg, PA}, + Author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Gill, P. M. W. and Johnson, B. G. and Robb, M. A. and Cheeseman, J. R. and Keith, T. and Petersson, G. A. and Montgomery, J. A. and Raghavachari, K. and Al-Laham, M. A. and Zakrzewski, V. G. and Ortiz, J. V. and Foresman, J. B. and Cioslowski, J. and Stefanov, B. B. and Nanayakkara, A. and Challacombe, M. and Peng, C. Y. and Ayala, P. Y. and Chen, W. and Wong, M. W. and Andres, J. L. and Replogle, E. 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P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT}, + Title = {Gaussian 03, \uppercase{R}evisions \uppercase{D}.02 and \uppercase{E}.01}, + Year = {2004}} + +@misc{Fri03b, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and G. Scalmani and K. N. Kudin and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and X. Li and H. P. Hratchian and J. E. Peralta and A. F. Izmaylov and E. Brothers and V. Staroverov and R. Kobayashi and J. Normand and J. C. Burant and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. 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Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004 and 2005}, + Title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02 and Gaussian DVP, \uppercase{R}evision \uppercase{E}.05}} + +@article{Fri03, + Author = {Frigoli, M. and Pimienta, V. and Moustrou, C. and Samat, A. and Guglielmetti, R. and Aubard, J. and Maurel, F. and Micheau, J. C.}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {888--892}, + Title = {Continuous irradiation and flash-photolysis studies of new[3H]naphtho[2,1-b]pyrans linked by covalent bonds to oligothiophene units. Effect of thiophene substituents on the photochromism}, + Volume = 2, + Year = 2003} + +@article{Fri04, + Author = {Frigoli, M. and Mehl, G. H.}, + Journal = {Chem. Commun.}, + Pages = {818--819}, + Year = 2004} + +@article{Fri04b, + Author = {Frigoli, M. and Mehl, G. H.}, + Journal = {Chem. Eur. J.}, + Pages = {5243--5250}, + Volume = 10, + Year = 2004} + +@article{Fri05, + Author = {Frigoli, M. and Mehl, G. 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M.}, + Journal = JCP, + Pages = {6766--6774}, + Title = {Analysis of the sign reversal of the second-order molecular polarizability of polymethineimine chains.}, + Volume = {115}, + Year = 2001} + +@article{Jac00d, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {863}, + Volume = {80}, + Year = 2000} + +@article{Jac01a, + Author = {Jacquemin, D. and Champagne, B. and Perp\`ete, E. A. and Luis, J. and Kirtman, B.}, + Journal = JPCA, + Pages = {9748--9755}, + Title = {Second-Order M{\o}ller-Plesset study of optimum chain length for total (electronic plus vibrational) $\beta$(-$\omega_s$, $\omega_1$, $\omega_2$) of a prototype push-pull polyene}, + Volume = {105}, + Year = 2001} + +@article{Jac01b, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {539--545}, + Volume = {85}, + Year = 2001} + +@misc{Jac01c, + Author = {Jacquemin, D.}, + Title = {DJPol, A CO code for evaluating the properties of stereoregular polymers.}, + Year = 2001} + +@article{Jac02a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M. and Deumens, E. and \"Ohrn, Y.}, + Journal = {J. Comput. Chem.}, + Pages = {1430--1444}, + Volume = {23}, + Year = 2002} + +@article{Jac02b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = {J. Chem. Phys.}, + Pages = {373-388}, + Volume = {118}, + Year = 2002} + +@article{Jac02c, + Author = {Jacquemin, D. and Fripiat, J. G. and Champagne, B.}, + Journal = IJQC, + Pages = {452--463}, + Volume = {89}, + Year = 2002} + +@article{Jac02d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B.}, + Journal = PCCP, + Pages = {432--440}, + Volume = {4}, + Year = 2002} + +@article{Jac02e, + Address = {Trivandrum, India}, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {Recent Research Developments in Physical Chemistry}, + Pages = {145--165}, + Publisher = {Transworld Research Network}, + Title = {Ab initio investigations of polymethineimine chains for nonlinear optics}, + Volume = {6}, + Year = 2002} + +@article{Jac03a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Macromolecules}, + Pages = {3980--3985}, + Title = {Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine}, + Volume = {36}, + Year = 2003} + +@article{Jac03b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = JCP, + Pages = {3956--3965}, + Title = {Analytic ab initio determination of the IR intensities in stereoregular polymers}, + Volume = {118}, + Year = 2003} + +@article{Jac04a, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {500--506}, + Title = {Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04b, + Author = {Jacquemin, D. and Lambert, C. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {1009--1015}, + Volume = {37}, + Year = 2004} + +@article{Jac04c, + Author = {Jacquemin, D. and Quinet, O. and Champagne, B. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {9401--9409}, + Volume = {120}, + Year = 2004} + +@article{Jac04d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {10317--10327}, + Volume = {120}, + Year = 2004} + +@article{Jac04e, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {5040--5046}, + Volume = {37}, + Year = 2004} + +@article{Jac04f, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {9260--9266}, + Title = {First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers}, + Volume = {108}, + Year = 2004} + +@article{Jac04g, + Author = {Jacquemin, D. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {4389--4396}, + Title = {Geometry, Dipole Moment, Polarizability and First Hyperpolarizability of Polymethineimine: an Assessment of Electron Correlation Contributions}, + Volume = {121}, + Year = 2004} + +@article{Jac04h, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {xxxx--xxxx}, + Volume = {xxx}, + Year = 2004} + +@article{Jac04i, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JPCA, + Pages = {9616--9624}, + Title = {An ab intio Investigation of the Structures and Properties of Polyaminoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04j, + Author = {Jacquemin, D. and Preat, J. and Charlot, M. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {1736--1743}, + Title = {Theoretical Investigation of Substituted Anthraquinone Dyes}, + Volume = {121}, + Year = 2004} + +@article{Jac04k, + Author = {Jacquemin, D. and Assfeld, X. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {13--17}, + Title = {Solvent Effects on the Geometry and First Hyperpolarizability of Polymethineimine}, + Volume = {710}, + Year = 2004} + +@misc{Jac05, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Note = {unpublished}} + +@article{Jac05a, + Author = {Jacquemin, D.}, + Journal = JCTC, + Pages = {307--314}, + Title = {Linear and NonLinear Optics Properties of Polyphosphazene/Polynitrile Copolymers}, + Volume = {1}, + Year = 2005} + +@article{Jac05b, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {226--234}, + Title = {Linear Phosphorus-Boron Chains : a Model System with Huge Electronic First Hyperpolarizability}, + Volume = {103}, + Year = 2005} + +@article{Jac05c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {376--381}, + Title = {Assessment of Recently Developed Density Functional Approaches for the Evaluation of the Bond Length Alternation in Polyacetylene}, + Volume = {405}, + Year = 2005} + +@article{Jac05d, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {429--433}, + Title = {Substitution Effects on the Visible Spectra of 1,4-diNHPh-9,10-anthraquinones}, + Volume = {405}, + Year = 2005} + +@article{Jac05f, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {254--259}, + Title = {A TD-DFT Study of the Absorption Spectra of Fast Dye Salts}, + Volume = {410}, + Year = 2005} + +@article{Jac05g, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {67--72}, + Title = {Theoretical Investigation of The Absorption Spectrum of Thioindigo Dyes}, + Volume = {731}, + Year = 2005} + +@article{Jac05h, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5734--5741}, + Title = {Second-Order M{\"o}ller-Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers}, + Volume = {109}, + Year = 2005} + +@article{Jac05i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = IJQC, + Pages = {553--563}, + Title = {NLO Response of Polymethineimine and Polymethineimine/Polyacetylene Conformers: Assessment of Electron Correlation Effects}, + Volume = {105}, + Year = 2005} + +@article{Jac05j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {6380--6386}, + Title = {Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane / Polyphosphinoborane Copolymers}, + Volume = {109}, + Year = 2005} + +@article{Jac06a, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {074104}, + Title = {Substitution and Chemical Environment Effects on the Absorption Spectrum of Indigo}, + Volume = {124}, + Year = 2006} + +@article{Jac06b, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Fontaine, M. and Perp\`ete, E. A.}, + Journal = JACS, + Pages = {2072--2083}, + Title = {Thioindigo dyes: highly accurate visible spectra with TD-DFT}, + Volume = {128}, + Year = 2006} + +@article{Jac06c, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {529--533}, + Title = {The $n \rightarrow \pi^\star$ Transition in Nitroso Compounds : a TD-DFT Study}, + Volume = {420}, + Year = 2006} + +@misc{Jac06d, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Note = {in preparation}} + +@article{Jac06e, + Author = {Perp\`ete, E. A. and Wathelet, V. and Preat, J. and Lambert, C. and Jacquemin, D.}, + Journal = JCTC, + Pages = {434--440}, + Title = {Toward a Theoretical Quantitative Estimation of the max of Anthraquinones-Based Dyes}, + Volume = {2}, + Year = 2006} + +@article{Jac06f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {272--276}, + Title = {Absorption and emission spectra in gas-phase and solution using TD-DFT: formaldehyde and benzene as case studies}, + Volume = {421}, + Year = 2006} + +@article{Jac06g, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H. and Ciofini, I. and Adamo, C. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5952--5959}, + Title = {Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers}, + Volume = {110}, + Year = 2006} + +@article{Jac06h, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {9145--9152}, + Title = {Ab Initio Investigation of the $n \rightarrow \pi^\star$ Transitions in Thiocarbonyl Dyes}, + Volume = {110}, + Year = 2006} + +@article{Jac06i, + Author = {Jacquemin, D. and Bouhy, M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {204321}, + Title = {Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes}, + Volume = {124}, + Year = 2006} + +@article{Jac06j, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = CP, + Pages = {324--332}, + Title = {Time-Dependent Density Functional Theory Determination of the Absorption Spectra of Naphthoquinones}, + Volume = {328}, + Year = 2006} + +@article{Jac06k, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {147--152}, + Title = {Ab initio Calculations of the Colour of Closed-Ring Diarylethenes: TD-DFT Estimates for Molecular Switches.}, + Volume = {429}, + Year = 2006} + +@article{Jac06l, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Assfeld, X. and Ciofini, I. and Adamo, C.}, + Journal = JCP, + Pages = {164324}, + Title = {TD-DFT investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins}, + Volume = {125}, + Year = 2006} + +@article{Jac07a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Chermette, H. and Ciofini, I. and Adamo, C.}, + Journal = CP, + Pages = {79--85}, + Title = {Comparison of Theoretical Approaches for Computing the Bond Length Alternation of Polymethineimine}, + Volume = {332}, + Year = 2007} + +@article{Jac07b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {144105}, + Title = {An Assessment of the Efficiency of Long-Range Corrected Functionals for Some Properties of Large Compounds}, + Volume = {126}, + Year = 2007} + +@article{Jac07c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Medved', M. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {191108}, + Title = {First Hyperpolarizability of Polymethineimine with Long-Range Corrected Functionals}, + Volume = {126}, + Year = 2007} + +@article{Jac07d, + Author = {Jacquemin, D. and Assfeld, X. and Preat, J. and Perp\`ete, E. A.}, + Journal = {Mol. Phys.}, + Pages = {325--331}, + Title = {Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones}, + Volume = {105}, + Year = 2007} + +@article{Jac07e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Vydrov, O. A. and Scuseria, G. E. and Adamo, C.}, + Date-Modified = {2017-05-22 14:57:20 +0000}, + Journal = JCP, + Pages = {094102}, + Title = {Assessment of Long-Range Corrected Functionals Performance for $n \rightarrow \pi^\star$ Transitions in Organic Dyes}, + Volume = {127}, + Year = 2007} + +@article{Jac07f, + Author = {Jacquemin, D. and Wathelet, V. and Preat, J. and Perp\`ete, E. A.}, + Journal = {SpectroChim. Acta A}, + Pages = {334--341}, + Title = {Ab initio tools for the accurate prediction of the visible spectra of anthraquinones}, + Volume = {67}, + Year = 2007} + +@article{Jac07g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Assfeld, X. and Scalmani, G. and Frisch, M. J. and Adamo, C.}, + Journal = CPL, + Pages = {208--212}, + Title = {The Geometries, Absorption and Fluorescence Wavelengths of Solvated Fluorescent Coumarins : a CIS and TD-DFT Comparative Study}, + Volume = {438}, + Year = 2007} + +@article{Jac07i, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {31--34}, + Title = {On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study}, + Volume = {804}, + Year = 2007} + +@article{Jac07j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = {C. R. Chimie}, + Pages = {1227--1233}, + Title = {Evaluation ab initio de la couleur de diaryl\'th\`enes pr\'esentant un pont mal\'eimide}, + Volume = {10}, + Year = 2007} + +@article{Jac08, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = TCA, + Pages = {405--410}, + Title = {On the TD-DFT UV/vis spectra accuracy: the azoalkanes}, + Volume = {120}, + Year = 2008} + +@article{Jac08d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JPCA, + Pages = {794--796}, + Title = {A fast and reliable theoretical determination of pK$^*_a$ for photoacids}, + Volume = {112}, + Year = 2008} + +@article{Jac08e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {226--229}, + Title = {Extensive TD-DFT Investigation of the First Electronic Transition in Substituted Azobenzenes}, + Volume = {465}, + Year = 2008} + +@article{Jac08f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Adamo, C.}, + Journal = THEO, + Pages = {123--127}, + Title = {Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene}, + Volume = {863}, + Year = 2008} + +@article{Jac08g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCC, + Pages = {921--925}, + Title = {Revisiting the Relationship Between the Bond Length Alternation and the First Hyperpolarizability with Range-Separated Hybrid Functionals}, + Volume = {29}, + Year = 2008} + +@article{Jac08h, + Author = {Jacquemin, D. and Lewalle, A. and Perp\`ete, E. A.}, + Date-Modified = {2011-03-11 21:17:28 +0100}, + Journal = CPL, + Pages = {91--95}, + Title = {Modelling the acidochromism of pyridylazulenes}, + Volume = {457}, + Year = 2008} + +@article{Jac09a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = ACR, + Pages = {326--334}, + Title = {Accurate Simulation of Optical Properties in Dyes}, + Volume = {42}, + Year = 2009} + +@article{Jac09b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Laurent, A. D. and Assfeld, X. and Adamo, C.}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1258--1262}, + Title = {Spectral Properties of Self-Assembled Squaraine-Tetralactam: a Theoretical Assessment}, + Volume = {11}, + Year = 2009} + +@article{Jac09c, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Adamo, C.}, + Journal = JCTC, + Pages = {2420--2435}, + Title = {Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules}, + Volume = {5}, + Year = 2009} + +@article{Jac09d, + Author = {Jacquemin, D. and Laurent, A. D. and Perp\`ete, E. A and Andr\'e, J. M.}, + Date-Modified = {2013-11-13 17:52:45 +0000}, + Journal = IJQC, + Pages = {3506--3515}, + Title = {An Ab Initio Simulation of the UV/Visible Spectra of $N$-Benzylideneaniline Dyes}, + Volume = {109}, + Year = 2009} + +@article{Jac09e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10b, + Author = {Jacquemin, D. and Michaux, C. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = CPL, + Pages = {193--197}, + Title = {Photochromic Molecular Wires: Insights from Theory}, + Volume = {488}, + Year = {2010}} + +@article{Jac10c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCTC, + Pages = {1532--1537}, + Title = {Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions}, + Volume = {6}, + Year = 2010} + +@article{Jac10d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPCC, + Pages = {9489--9497}, + Title = {Doubly Closing or not ? Theoretical Analysis for Coupled Photochomes}, + Volume = {114}, + Year = 2010} + +@article{Jac10e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = PCCP, + Pages = {7994--8000}, + Title = {TD-DFT Simulations of the Electronic Properties of Star-Shaped Photochromes}, + Volume = {12}, + Year = 2010} + +@article{Jac10f, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = CPL, + Pages = {67--71}, + Title = {Visible Spectrum of Naphthazarin Investigated Through Time-Dependent Density Functional Theory}, + Volume = {493}, + Year = 2010} + +@article{Jac10g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C. and Valero, R. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {2071--2085}, + Title = {On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies}, + Volume = {6}, + Year = 2010} + +@article{Jac10h, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {2104--2108}, + Title = {Simulation of the Properties of a Photochromic Triad}, + Volume = {1}, + Year = {2010}} + +@article{Jac10i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Date-Modified = {2011-07-07 11:15:53 +0200}, + Journal = PCCP, + Pages = {13144--13152}, + Title = {Hybrid Dithienylethene-Naphthopyran Multi-Addressable Photochromes: an Ab Initio Analysis}, + Volume = {12}, + Year = 2010} + +@article{Jac11b, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Modified = {2011-05-16 12:51:26 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {369--376}, + Title = {Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks}, + Volume = {7}, + Year = {2011}} + +@article{Jac10k, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = JPCA, + Pages = {9579--9582}, + Title = {On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights}, + Volume = {114}, + Year = 2010} + +@article{Jac10l, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A. and Adamo, C.}, + Journal = IJQC, + Pages = {2121--2129}, + Title = {Absorption Spectra of Recently-Synthesised Organic Dyes: a TD-DFT Study}, + Volume = {110}, + Year = 2010} + +@misc{Jac09x, + Note = {Jacquemin, D. \emph{et al.}, to be published.}} + +@article{Jae95, + Author = {Jaeger, R. and Lagowski, J. B. and Manners, I. and Vancso, G. J.}, + Journal = {Macromolecules}, + Pages = {539--546}, + Title = {Ab initio studies on the structuren conformation and chain flexibility of Halogenated polythyonilphosphazene}, + Volume = {28}, + Year = 1995} + +@article{Jae97, + Author = {Jaeger, R. and Vancso, G. J. and Gates, Ni. Y. and Manners, I.}, + Journal = {Macromolecules}, + Pages = {6869--6872}, + Title = {Chain flexibility and P-31 NMR spin-lattice relaxation measurements on melts of halogenated poly(thionylphosphazenes)}, + Volume = {30}, + Year = 1997} + +@article{Jae99, + Author = {Jaeger, R. and Debowski, M. and Manners, I. and Vancso, G. J.}, + Journal = {Inorg. Chem.}, + Pages = {1153--1159}, + Title = {Study of the Molecular Geometry, Electronic Structure and Thermal Stability of Phosphazene and Heterophosphazebe Rings with ab initio Molecular Orbitals Calculations}, + Volume = {38}, + Year = 1999} + +@article{Jaf58, + Author = {Jaff\'e, H. H. and Yeh, S. Y. and Gardner, R. W.}, + Date-Modified = {2016-08-28 20:26:45 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {120--126}, + Volume = {2}, + Year = 1958} + +@book{Jaf62, + Address = {New York}, + Author = {Jaff\'e, H. H. and Orchin, M.}, + Publisher = {Wiley}, + Title = {Theory and Applications of Ultraviolet Spectroscopy}, + Year = 1962} + +@article{Jaf68, + Author = {Jaff\'e, H. H. and Matrick, H.}, + Journal = {J. Org. Chem.}, + Pages = {4004--4010}, + Volume = {33}, + Year = 1968} + +@article{Jag99, + Author = {Jagielska, A. and Moszynski, R. and Piela, L.}, + Journal = JCP, + Pages = {947--954}, + Title = {Ab initio theoretical strudy of interactions in borazane molecule}, + Volume = {110}, + Year = 1999} + +@article{Jag07, + Author = {Jagoda-Cwiklik, B. and Wang, X. B. and Woo, H. K. and Yang, J? and Wang, G. J. and Zhou, M. F. and Jungwirth, P. and Wang, L. 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G.}, + Journal = JCTC, + Pages = {1849--1868}, + Title = {Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions}, + Volume = {4}, + Year = 2008} + +@article{Zha08d, + Author = {Zhao, Y. and Truhlar, D. G.}, + Journal = JPCA, + Pages = {6794--6799}, + Title = {Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional}, + Volume = {112}, + Year = 2008} + +@article{Zha08e, + Author = {Zhao, P. and Liu, D. S. and Xie, S. J.}, + Journal = {Phys. Lett. A}, + Pages = {5811--5815}, + Title = {Ab initio investigation of the I-V characteristics of the phenoxynaphthacenequinone-based optical molecular switch}, + Volume = {372}, + Year = 2008} + +@article{Zha09, + Author = {Zhao, P. and Li, R. and Wang, H. and Jian, F. and Guo, H.}, + Journal = {SpectroChim. Acta A}, + Pages = {87--93}, + Title = {Experimental and theoretical comparative studies on two 2-pyrazoline derivatives}, + Volume = {74}, + Year = 2009} + +@article{Zha09b, + Author = {Zhao, P. and Fang, C. F. and Wang, Y. M. and Zhai, Y. X. and Liu, D. S.}, + Journal = {Phys. E.}, + Pages = {474--478}, + Title = {First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes}, + Volume = {41}, + Year = 2009} + +@article{Zha09c, + Author = {Zhang, G. P. and Sun, X. and George, T. F.}, + Journal = JPCA, + Pages = {1175--1188}, + Title = {Nonlinear Optical Response and Ultrafast Dynamics in C-60}, + Volume = {113}, + Year = 2009} + +@article{Zha10, + Author = {Zhang, L. and Chen, X. and Liu, H. and Han, L. and Cukier, R. I. and Bu, Y.}, + Journal = JPCB, + Pages = {3726--3734}, + Title = {Exploration of the Biological Micro-Surrounding Effect on the Excited States of the Size-Expanded Fluorescent Base x-Cytosine in DNA}, + Volume = {114}, + Year = 2010} + +@article{Zhe07, + Author = {Zheng, J. J. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {569--582}, + Title = {Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics}, + Volume = {3}, + Year = 2007} + +@article{Zhe09, + Author = {Zheng, J. J. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {808--821}, + Title = {The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights}, + Volume = {5}, + Year = 2009} + +@article{Zho06, + Author = {Zhou, Z. and Xiao, S. and Xu, J. and Liu, Z. and Shi, M. and Li, F. and Yi, T. and Huang, C.}, + Journal = {Org. Lett.}, + Pages = {xxxx-xxx}, + Volume = {xxx}, + Year = 2006} + +@article{Zho09a, + Author = {Zhong, Y. W. and Vila, N. and Henderson, J. C. and Abruna, H. D.}, + Journal = IC, + Pages = {991--999}, + Title = {Dithienylcyclopentenes-Containing Transition Metal Bisterpyridine Complexes Directed toward Molecular Electronic Applications}, + Volume = {48}, + Year = 2009} + +@article{Zho09b, + Author = {Zhong, Y. W. and Vila, N. and Henderson, J. C. and Abruna, H. D.}, + Journal = IC, + Pages = {7080--7085}, + Title = {Transition-Metal Tris-Bipyridines Containing Three Dithienylcyclopentenes: Synthesis, Photochromic, and Electronic Properties}, + Volume = {48}, + Year = 2009} + +@article{Zho10, + Author = {Zhong, L. and Hu, Y. J. and Xing, D. and Zou, H.}, + Journal = {Prog. Chem.}, + Pages = {1--8}, + Title = {Microsolvation Process of Biomolecules}, + Volume = {22}, + Year = 2010} + +@article{Zhu92, + Author = {Zhu, Q. and Fischer, J. E. and Zuzok, R. and Roth, S.}, + Journal = {Solid State Comm.}, + Pages = {179--183}, + Title = {CRYSTAL-STRUCTURE OF POLYACETYLENE REVISITED - AN X-RAY STUDY}, + Volume = 83, + Year = 1992} + +@article{Zhu99, + Author = {Zhu, W. and Jian, W.}, + Journal = PCCP, + Pages = {4169-4173}, + Volume = 18, + Year = 1999} + +@article{Zhu02, + Author = {Zhu, W. H. and Wu G. S. and Jiang, Y. S.}, + Journal = IJQC, + Pages = {390--400}, + Volume = 86, + Year = 2002} + +@article{Zhu06, + Author = {Zhu, Z. and Momeu, C. and Zakhartsev, M. and Schwaneberg, U.}, + Journal = {Biosensors and Bioelectronics}, + Pages = {2046--2051}, + Volume = 21, + Year = 2006} + +@article{Zic98a, + Author = {Zicovich-Wilson, C. M. and Dovesi, R.}, + Journal = IJQC, + Pages = {299--309}, + Volume = 67, + Year = 1998} + +@article{Zic98b, + Author = {Zicovich-Wilson, C. M. and Dovesi, R.}, + Journal = IJQC, + Pages = {311--320}, + Volume = 67, + Year = 1998} + +@article{Zic10, + Author = {Zicovich-Wilson, C. M. and Kirtman, B. and Civalleri, B. and Ramirez-Solis, A.}, + Doi = {10.1039/B918539A}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3289--3293}, + Title = {Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B918539A}} + +@book{Zol03, + Address = {Weinheim}, + Author = {Zollinger, H.}, + Edition = {third}, + Pages = {647}, + Publisher = {Wiley-VCH}, + Title = {Color Chemistry, Syntheses, Properties and Applications of Organic Dyes and Pigments}, + Year = {2003}} + +@inbook{Zys87, + Address = {Academic, New York}, + Author = {Zyss, J. and Chemla, D. S.}, + Pages = {23}, + Publisher = {D.S. Chemla and J. Zyss}, + Series = {Nonlinear Optical Properties of Organic Molecules and Crystals}, + Volume = {I}, + Year = 1987} + +@article{Zys98, + Author = {Zyss, J. and Brasselet, S. and Thalladi, V. R. and Desiraju, G. R.}, + Journal = JCP, + Pages = {658--669}, + Volume = 109, + Year = 1998} + +@misc{Z-cpc, + Note = {Carlo Adamo, personnal communication}} + +@misc{zz1, + Note = {These two alternations could be related to simple chemical descriptors, as demonstrated later in the paper.}} + +@misc{zz2, + Note = {These ordering are based on MP2/6-31G* results.}} + +@misc{zzz-boule-3, + Date-Modified = {2011-03-17 08:48:06 +0100}, + Note = {Of course, with this aprotic/apolar solvent, the enviornmental effects are rather limited. Gas-phase test calculations have been peformed for {\bfseries{II(oo)}} and {\bfseries{II(cc)}}. For the former, the CC distances in the gas-phase are 3.725 \AA\ instead of 3.731 \AA\ in $n$-hexane. For the TD spectra of {\bfseries{II(oo)}}, the two first important vertical transitions are 347 nm ($f$=0.08) and 302 nm ($f$=0.36) in the gas-phase but 346 nm ($f$=0.12) and 305 nm ($f$=0.54) in $n$-hexane. For the doubly-closed structure, gas-phase simulations yield 444 nm ($f$=0.26) and 360 nm ($f$=0.94) whereas PCM provides 449 nm ($f$=0.33) and 362 nm ($f$=1.23). In short, bulk solvent effects seem to principally impact on the oscillator strengths in the present case.}} + +@misc{zzz0, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). Test calculations reveal that the use of MK charges does not lead to different qualitative conclusions.}} + +@misc{pn0, + Note = {In this paper we adopt the usual sign convention for $\beta_{L}$, i.e. positive when orientated in the same direction as the dipole moment, negative otherwise.}} + +@misc{pn1, + Note = {Nevertheless, this agreement between \emph{ab initio} and semi-emperical results is probably originating from a fortuitous cancellation of different errors.}} + +@misc{pn2, + Note = {Mowever, other conformations (glide plane, coil, ...) could possibly be more stable than planar TC chains.}} + +@misc{zzz1, + Note = {The 6-31G values can be obtained as supplementary materials.}} + +@misc{zzz2, + Note = {For example, for the octamer of PC (hexamer of PSi), the MP2/6-311G(d)//HF/6-311G(d) $\beta_{L}$ is within 13\% (4\%) of the corresponding MP2/6-31G(d)//HF/6-31G(d) values.}} + +@misc{zzz3, + Note = {At this level 6-31G $\beta_{L}$ are roughly 30\% smaller than 6-31G(d) $\beta_{L}$}} + +@misc{ppb1-1, + Note = {This hydrogen removal leads to the formation three-dimensional cross-linked structure, not to conjugated systems.}} + +@misc{ppb1-2, + Note = {A geometry optimization of the PPB octamer carried out at the MP2/6-311G(d) level leads to a $\Delta r$ in very good agreement with the MP2/6-31G(d) $\Delta r$ : the difference is only 0.002 \AA. This tends to show that 6-31G(d) is a suitable basis set for studying PPB.}} + +@misc{ppb1-3, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). However we stick to Mulliken charges which present a fast convergence with chain length.}} + +@misc{ppb1-4, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{ppb1-5, + Note = {$\Delta r$ is computed as the difference between the length of the central PB bond and the length of the previous bond. For the PPB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-P(H_2)} - d_{B(H_2)-P(H_3)}$.}} + +@misc{ppb1-6, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level. For ESP charges : $\Delta q^{\mathrm{ESP}} =$ 1.44.}} + +@misc{ppb1-7, + Note = {For DHPPB, the ESP charges present a slightly oscillating pattern for long oligomers. This oscillating pattern is probably due to the small inaccuracies in the fitting procedure used to determine the ESP charges.}} + +@misc{ppb2-1, + Note = {The three structures have the following skeleton torsionnal angles (in degrees, from PH$_3$ end to BH$_3$ end), Structure 1 : 27.7, 174.4, -37.2, -172.2, 32.4 Structure 2 : -29.3, -176.1, 39.2, 178.0, 37.6 Structure 3 : 32.4, 176.6, 42.4, 178.0, 37.4. The relative energy per unit cell w.r.t. the trans-cisoid conformers are : -0.58 kcal/mol, -0.67 kcal/mol and -0.74 kcal/mol, resepctively.}} + +@misc{ppb2-2, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{ppb2-3, + Note = {The CCC and CGG- forms in Fig. 5 of Ref. \onlinecite{Sun97c}.}} + +@misc{ppb2-3b, + Note = {Different coils have been considered for the tetramer and the values reported are for the most stable structure found. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{ppb2-4, + Note = {For long chains ($N=14$ and beyond) HF/6-31G(d) calculations predict that TT and TC energies are within $\sim$ 0.1 kcal/mol per cell of each other whereas HEL is stabilized by $\sim$ 1 kcal/mol per cell.}} + +@misc{ppb2-5, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{ppb2-6, + Note = {At HF/6-31G(d) level the variations of bond lengths between $N$=8 and $N$=20 are of the order of 0.001 $\sim$ 0.004 \AA\ for TT and TC chains.}} + +@misc{ppb2-7, + Note = {Disregarding the imaginary frequency problem, one could state that the spectra of TC oligomers are quite similar to those of HEL chains.}} + +@misc{ppb3-0, + Note = {In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndio- tactic configurations.}} + +@misc{ppb3-1, + Note = {These values are based on MP2/6-311G* calculations.}} + +@misc{ppb3-2, + Note = {These minima are refered to as HTT in the following for helical-trans-transoid.}} + +@misc{ppb3-3, + Note = {The distances in between the Ph groups are close to 3.5 \AA\ and the rings are almost perfectly parallel (deviation is only $\sim$ 10 degrees) which is the frame of a typical $\pi$-$\pi$ interaction.}} + +@misc{ppb3-4, + Note = {However, as we consider dimers, this might be a chain-end effect.}} + +@misc{ppb3-5, + Note = {A striking exception is HTT(A) \emph{versus} HTT(B) of Me-PPB.}} + +@misc{ppb3-6, + Note = {Based on MP2/6-31+G*//MP2/6-31G* calculations.}} + +@misc{ppb3-7, + Note = {As shown in Table III, no iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the molecules \emph{go back} to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL(B-) could be identified.}} + +@misc{eric-1, + Note = {These optimizations have been carried out with \emph{tight} thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{eric-2, + Note = {If one removes the dimensions of the basis sets related to these small eigenvalues, the obtained results (although to be taken cautiously) are very similar to the one obtained with the 6-311G(d,p) basis set.}} + +@misc{csi-0, + Note = {For example, polyacetylene (PA), one of the most delocalizable segment, is perfectly symmetric.}} + +@misc{csi-0b, + Note = {For CT and TC : $\Delta\beta_{L}\left(N\right) = \frac{1}{2}\left[\beta_{L}\left(N\right) - \beta_{L}\left(N-2\right)\right]$}} + +@misc{csi-1, + Note = {These optimizations have been carried out with tight thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{csi-2, + Note = {One can divide the EC correlation effects on the NLO properties into two components. On the one hand, we have the \emph{direct} EC impact, i.e. the impact of EC on the property calculations. On the other hand, we have the \emph{indirect} EC impact, originating in the modifcation of the optimal geometry.}} + +@misc{csi-3, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{csi-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pmi-0, + Note = {For the octamer ($N$=8), at the MP2/6-31G(d) level, $\alpha_{\mathrm{N-C=N}}$ = 119.5 degrees whereas $\alpha_{\mathrm{C=N-N}}$ = 114.6 degrees in the bent form. For the \emph{linearized} octamer, all angles are equal (117.2 degrees at the MP2/6-31G(d) level).}} + +@misc{pmi-1, + Note = {The former was primarily used for HF and MP2, whereas we used the latter for every DFT calculations in order to take advantage of the new EDIIS algorithm.}} + +@misc{pmi-2, + Note = {Note that this value is unchanged when using the refined $\tau$-shaped VSXC functional.}} + +@misc{pmi-3, + Note = {At the MP level, the frozen-core approximation has been used throughout the paper except when noted.}} + +@misc{pmi-4, + Note = {It seems that the differences between MP2 and DFT $\Delta r$ are not coming from a calculation artefact. Indeed, (i) for $N$=8, a MP2(full)/6-31G(d) calculation provides a $\Delta r$ of 0.100 \AA, the same as the frozen-core calculation (ii) removing the \emph{linearized} constraint, i.e. optimizing bent TT PMI leads to [$N$=8, 6-31G(d)] 0.121 \AA, 0.101 \AA, 0.086 \AA\ and 0.085 \AA\ for HF, MP2, B3LYP and PBE0 $\Delta r$, respectively (iii) starting a B3LYP optimization on the optimal MP2 geometry, leads to the B3LYP value given in the Tables. Therefore, DFT geometries are probably not local minima.}} + +@misc{bn1-00, + Note = {In this work, note that the extremities of the oligomers are NH$_3$/BH$_3$.}} + +@misc{bn1-0, + Note = {In Ref. 1, the actually synthesized polymer is poly(methylaminoborane).}} + +@misc{bn1-1, + Note = {Test geometry optimizations starting with a lower symmetry go back towards D$_{2h}$}} + +@misc{bn1-2, + Note = {MP2/6-311G(2d) value. PBE0/6-31G(2d): 21.1 degrees.}} + +@misc{bn1-3, + Note = {Starting from the three modes with an imaginary frequency, two structures have been obtained. The skeleton dihedral angles (in degrees, from NH$_3$ end to BH$_3$ end) found for structure 1 (2) are 28.2, 173.3, 37.2, 161.1, -28.6 (29.7, 166.7, 54.6, -124.0, 38.8) at the PBE0/6-31G(2d) level. The relative PBE0/6-31G(2d) energy per unit cell w.r.t. the trans-cisoid conformer are : -0.43 kcal/mol and -1.04 kcal/mol, resepctively.}} + +@misc{bn1-3b, + Note = {This phenomena seems typical of the PBE0 results. The MP2/6-311G(2d) helix do not display terminal coils.}} + +@misc{bn1-4, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{bn1-5, + Note = {Different coils have been considered for the tetramer and the values reported in the following are for the most stable structure. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{bn1-6, + Note = {For HEL chains, the BLA reverses sign between $N$=10 and $N$=12. Although the BLA is very close to zero in $N$=8 to 12, it is difficult to assess quantitatively the polymeric BLA. However, as the bond lengths are almost constant between $N$=12 and $N$=16, one can predict a qualitatively small bond length alternation for extended oligomers.}} + +@misc{bn1-7a, + Note = {TT chains are bent due to the different steric and electronic properties of B-H and N-H bonds. This deviation from linearity of the backbone may explain the rough evolution of $\Delta\mu$.}} + +@misc{bn1-7b, + Note = {This 4 Debyes value is a rough estimation as no clear converging pattern is observed for the $\Delta\mu(N)$ of long TT chains.}} + +@misc{bn1-8, + Note = {Using the PBE0/6-31G(2d) level and a 0.97 scaling factor.}} + +@misc{bn1-9, + Note = {Experimental value from Smith \emph{et al.}, \emph{J. Mol. Spectrosc.} \textbf{1973}, \emph{45}, 327-373. Theoretical MP2/aug-cc-VDZ value found in Jagielska \emph{et al.} \emph{J. Chem. Phys.} \textbf{1999}, \emph{110}, 947-954: 1333 cm$^{-1}$. Our scaled PBE0/6-31G(2d) value of 1324 cm$^{-1}$ being in good agreement with both of them. For a complete discussion of the vibrational frequencies in gas-phase and solid-state borazane, see: Dillen \emph{et al.} \emph{J.Phys. Chem. A} \textbf{2003}, \emph{107}, 2570-2577}} + +@misc{pmi-pcm-1, + Note = {Results obtained with the gas phase geometry.}} + +@misc{pmi-pcm-2, + Note = {This chain-end $\Delta q$ is obtained by taking the difference in partial atomic charge between the last carbon atom and the first nitrogen atom of Fig. 1.}} + +@misc{pabpib-1, + Note = {Perp\`ete, E. A.; personal communication.}} + +@misc{pabpib-2, + Note = {$\Delta r$ is computed as the difference between the length of the central BN bond and the length of the previous bond. For the PAB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-N(H_2)} - d_{B(H_2)-N(H_3)}$.}} + +@misc{pabpib-3, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level.}} + +@misc{pabpib-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pb1d-1, + Note = {The HF/6-311G(2d) $\Delta r$ of the decamer is 0.151 \AA.}} + +@misc{pb1d-2, + Note = {The B3LYP/6-311G(2d) and PBE0/6-311G(2d) $\Delta r$ of the decamer are 0.065 \AA\ and 0.068 \AA, respectively.}} + +@misc{bla1-1, + Note = {For $N$=2, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-31G(d) and cc-pVQZ is 42$\times$10$^{-4}$ \AA.}} + +@misc{bla1-2, + Note = {For $N$=4, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-311G(d)/6-311G(2d) and 6-311G(3df) are 52/39$\times$10$^{-4}$ \AA. The corresponding $\Delta^{\mathrm{max}}({\mathrm{BLA}})$ are 62/109$\times$10$^{-4}$ \AA.}} + +@misc{bla1-3, + Note = {For $N$=4, the $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ is obtained with 4 rather than 5 compounds because most calculations including diffuse functions fail to converge for the tetramer of PB-1D.}} + +@misc{bla1-4, + Note = {In this figure, the different conformers have not been shown for all series of compounds.}} + +@misc{bla1-5, + Note = {The BN-3D(HEL) oligomers present a 4-cell rather than a 2-cell pattern, which explains the apparently non-smooth evolution.}} + +@misc{bla1-6, + Note = {The CT form looks like an exception for SiSi-2D.}} + +@misc{copo-0, + Note = {For short chains, using optimised, i.e. bent, TT chains leads to small differences for the NLO properties. For instance, for $N$=2 of {\bfseries{I}} (see Table III), the polarisability is only modified by 1 a.u.}} + +@misc{copo-1, + Note = {From MP2/6-31G(d)//HF/6-31G(d) calculations performed on the long PP chains.}} + +@misc{copo-2, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the long PN chains.}} + +@misc{copo-3, + Note = {To check this possibility, we have performed MP2/6-31G(d)//HF/6-31G(d) calculations up to $N$=10, but no indication of a maximum could be found. Actually it seems that $\Delta\beta_L(N)$ is converging to a non-zero constant close to 1600 a.u.: 1469 a.u. ($N=7$), 1520 a.u. ($N=8$), 1551 a.u. ($N=9$) and 1571 a.u. ($N=10$).}} + +@misc{anthra2-1, + Note = {These values have been obtained by using making a parallel between 1 (2) substitution in AQ and 5 (6) substitution in APAQ. For instance the +14 nm shift corresponds to 639 ({\bfseries{IIa}}) - 625 ({\bfseries{Ia}}) nm = 14 nm}} + +@misc{pmiconf-1, + Note = {The $\beta_L/N$ values are still increasing for $N=20$, but $\beta_L/N$ seems close to the maximum. Indeed, for $N$=18, we have 865 a.u.}} + +@misc{pmiconf-2, + Note = {Indeed, for CT, the \emph{direct} ratio is -1.20, -1.29 and -1.37 for $N$=16, 18 and 20, respectively. For TT, the corresponding values are: 28.35, 17.50, 13.69.}} + +@misc{psn-1, + Note = {The sign reversal is also between $n$=8 and $n$=10 at the HF//B3LYP level)}} + +@misc{psn-2, + Note = {Often, when the ground-state presents a significant charge separation, the excited state as a smaller dipole moment. Qualitatively, one can state that the excited state can not separate even more the charges.}} + +@misc{copo2-1, + Note = {See the Gaussian 03 manual for complete details.}} + +@misc{copo2-2, + Note = {Trans-ciso{\"{\i}}d PAB and PPB clearly present a non-zero $\Delta r$. For PIB, no definitive answer regarding the non-zero character of the $\Delta r$ in the infinite chain appears yet.}} + +@misc{hex, + Note = {Heptane, for which the standard parameters have been defined in Gaussian03, has been used instead of hexane for these calculations.}} + +@misc{tce, + Note = {1,1',2,2'-Tetrachloroethane, as 1,2-dichloroethane except for: EPS=8.20, RSOLV=2.90, VMOL=105.2 which have been set following available physico-chemical data.}} + +@misc{ea, + Note = {Ethyl acetate, as diethylether except for: EPS=6.02, EPSINF=1.89 which have been set following available physico-chemical data.}} + +@misc{dee, + Note = {For diethyl-ether, we have used: EPSINF=1.828.}} + +@misc{dmf, + Note = {Dimethylformamide, as DMSO except for: EPS=36.70, RSOLV=2.44, VMOL=69.6 which have been set following available physico-chemical data.}} + +@misc{xyl, + Note = {Xylene, as toluene except for: EPS=2.27, RSOLV=3.01, VMOL=123.7 which have been set following available physico-chemical data. Note that in the oldest experiments, the relative position of the methyl groups (i.e. ortho, meta or para) are not given. The above parameters correspond to $p$-xylene which is used in the most recent experiments.}} + +@misc{dapcm-1, + Note = {For the longitudinal component of the first hyperpolarizability tensor, the OR and EOPE magnitudes are equal, i.e. $\beta_{L}\left( 0; \omega, -\omega \right) = \beta_{L}\left( -\omega; \omega, 0 \right)$.}} + +@misc{dapcm-2, + Note = {Please note that, the formula used by CMT to compute $\Delta r$ is slightly different from our formula, this however, does not affect the chemical conclusions drawn.}} + +@misc{thio-1, + Note = {Fabian, compares his theoretical peak with CHCl$_3$ measurements in his paper.}} + +@misc{thio-2, + Note = {If this 540 nm is confirmed, this would be the largest solvatochromic (+14 nm) shift between benzene-like solvent and CHCl$_3$/TCE.}} + +@misc{thio-3, + Note = {For non-symmetrical thioindigo, the average C=O bond length is reported.}} + +@misc{ind-1, + Note = {For non-symmetrically substituted indigo, the average C=O and N-H bond lengths are used.}} + +@misc{tsa-1, + Note = {For these comparisons, we have considered anthraquinones substituted only by the groups of the given family, i.e. mixed substitution (as in anthraquinone 60) have not been considered.}} + +@misc{za-1, + Note = {Gas-phase calculations.}} + +@misc{ntna, + Note = {To obtain these average errors, we use the same experimental values as these given by Nakamura and coworkers in their contributions.}} + +@misc{nq2-1, + Note = {In this 73 NQ dyes subset, we have consider all dyes that contain at least one hydorxy or one methoxy group but we have excluded compounds with amino, nitro or cyano groups.}} + +@misc{nq2-2, + Note = {In this 30 NQ dyes subset, we have consider all dyes that contain at least one amino group but we have excluded compounds with hydorxy, methoxy, nitro or cyano groups.}} + +@misc{opt, + Note = {Note that vibrational analysis has been performed for each molecule in a single solvent, but not in all solvents in order to gain \emph{cpu}-time}} + +@misc{valerie, + Note = {Dr. V. Wathelet, personal communication}} + +@misc{cath-1, + Note = {We obtained: {\bfseries A1}{\textit 1}\textsuperscript{a}: 7.18 kcal/mol; {\bfseries A1}{\textit 1}\textsuperscript{b}: 6.34 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{a}: 5.73 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{b}: 3.73 kcal/mol; {\bfseries A3}{\textit 3}\textsuperscript{a}: 3.25 kcal/mol; and {\bfseries A3}{\textit 3}\textsuperscript{b}: 3.37 kcal/mol, with the experimental conditions.}} + +@misc{cath-2, + Note = {Apparently such non-cyclic cases were not tested.}} + +@misc{cath-3, + Note = {It seems that no {\bfseries A321}-like structure was found for ValH$^+$. Even unravelled, such complex would show a (relative) Gibbs free energy larger in ValH$^+$ than in GlyH$^+$, because of a water molecule complexed on the carboxylic OH.}} + +@misc{cath-4, + Note = {For both G1 and G2, we have used the 6 nonionized and 5 zwitterionic geometries given by Aikens and Gordon. The extra proton was added on the amine (nonionized) or carboxylic (zwitterionic) group. No other parameter was modified prior to the force minimization process.}} + +@misc{cath-5, + Note = {CP-MP2/6-311++G(d,p) gave the following changes (Aikens and Gordon notation for starting points, our notation for final structures): 1N1-a $\rightarrow$ {\bfseries A1}; 1N6-a $\rightarrow$ {\bfseries A1}; 1N2-a $\rightarrow$ {\bfseries B1}; 1N6-b $\rightarrow$ {\bfseries A1}; 1N8-a $\rightarrow$ {\bfseries B1}; 1N8-b $\rightarrow$ {\bfseries B1}; 1Z-a $\rightarrow$ {\bfseries A2}; 1Z-b $\rightarrow$ {\bfseries B2}; 1Z-c $\rightarrow$ {\bfseries B2}; 1Z-d $\rightarrow$ {\bfseries B2}; 1Z-e $\rightarrow$ {\bfseries C2}; 2N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N1-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-a $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N6-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-b $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}; 2Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-c $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-d $\rightarrow$ {\bfseries A22}; and 2Z-e $\rightarrow$ {\bfseries A22}.}} + +@misc{cath-6, + Note = {Default parameters have been used, but for radii=UAKS and noaddsph, for the cavity building.}} + +@misc{cath-7, + Note = {Charges have been computed at MP2 level within the Merz-Kollman approach.}} + +@misc{cath-8, + Note = {CP-MP2/6-311++G(d,p) led the following changes: 3N1-ar $\rightarrow$ {\bfseries A321} and 3Z-f $\rightarrow$ {\bfseries A22}{\textit 2}\textsuperscript{a}.}} + +@misc{cath-9, + Note = {The new CP-MP2/6-311++G(d,p) minima are: 3N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-c $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{bb}; 3N3-h $\rightarrow$ {\bfseries C21}{\textit 2}\textsuperscript{a}; 3Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}; and 3Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}. These new minima and relative energies are displayed in Supplementary Material}} + +@misc{z-die04, + Note = {In this reference, they selected 30 states for neutral closed-shell molecules and 13 states for open-shell molecules.}} + +@misc{z2-die04, + Note = {For the full set, including open-shell structures, the vertical transition energies are larger than their 0-0 counterpart by an average 0.22 eV for BLYP, 0.25 eV for B3LYP and 0.32 eV for BHHLYP.}} + +@misc{z3-die04, + Note = {For VSXC, the same as for BLYP: 0.22 eV; for PBE0 and LC-$\omega$PBE(20) that behave similarly: 0.30 eV; for LC-TPSS: 0.36 eV; and for CAM-B3LYP: 0.32 eV. These latter values have been estimated from the amount of exact exchange at intermediate interelectronic distance. For BLYP, B3LYP and BHHLYP, we stick to Dierksen and Grimme differences.}} + +@misc{z1-thiel, + Note = {Note that both values have been computed for the same set of states, that is excited-states for which a theoretical best estimate has been provided. This set is used in the following.}} + +@misc{z2-thiel, + Note = {Note that we have selected the non-relativistic values of the most recent paper as reference. The difference w.r.t. to the relativistic estimates of the former contribution is completely negligible.}} + +@misc{z3-thiel, + Note = {The MAE computed between the "best estimates" and the CAS-PT2/TZVP value is limited to 0.09 eV, but it is difficult to judge if this error should mainly be ascribed to the diffuse-less basis set or to the inherent limitations of CAS-PT2.}} + +@misc{z1-m06, + Note = {These errors have been obtained by selecting the same set of molecules in Ref. \citenum{Jac09c}.}} + +@misc{z2-m06, + Note = {Five dyes are better described by M06L, one by M06-2X, none by M06HF.}} + +@misc{z3-m06, + Note = {E.g. all 10 states of naphthalene, all 7 states of $s$-tetrazine, all 6 states of $p$-benzoquinone\ldots (see \ref{Table-vt-1}).}} + +@misc{z4-m06, + Note = {Note that the PBE0 and M06 TD-DFT calculations have been performed with different Gaussian versions (see methodological section), and use therefore different (default) PCM parameters. This may affect the computed wavelengths.}} + +@misc{theo-dft-1, + Note = {As could be expected, one notes the presence of a spurious excited-state at larger wavelengths, but one can pinpoint it easily due to its negligible oscillator strength.}} + +@misc{theo-dft-2, + Note = {Note that the structural parameters are correctly foreseen by PBE0. Indeed, theory predicts a dihedral angle of 68.0 degrees between the two moieties, in agreement with the XRD value of 70.8 degrees \cite{Jia09}.}} + +@misc{theo-dft-3, + Note = {The choice of a fixed oscillator strength threshold common to all compounds was impossible. Especially, for the \emph{cis} compound with PBE0, the excited-state selection is not straightforward. In fact, it turned out that pinpointing the transitions corresponding to experiment is easier with CAM-B3LYP that provides "cleaner" spectra.}} + +@misc{zzz-azo-0, + Note = {The solvent acronyms used in this contribution are: ACN (acetonitrile), Alk (alkane, heptane parameters used), Benz (Benzene), CH (cyclohexane), Chl (chloroform), EtOH (ethanol), MeOH (ethanol) and Wat (water).}} + +@misc{zzz-azo-1, + Note = {For instance, for 2,4-OH-AB, BLYP yields a diazo bond length of 1.301 \AA.}} + +@misc{zzz-azo-2, + Note = {For 2,4-OH-AB, the B3LYP estimate of the N=N bond length is 1.275 \AA, whereas PBE0's is 1.267 \AA.}} + +@misc{zzz-azo-3, + Note = {A consistent substituted/unsubstituted solvent selection has been performed in each case.}} + +@misc{zzz-azo-4, + Note = {For the 4-NEt$_2$ series, the experimental wavelength ordering is 2',4',6'-CN $>$ 2',4'-CN $>$ 2',6'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 3',5'-CN. CAM-B3LYP gives: 2',4',6'-CN $>$ 2',4'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 2',6'-CN $>$ 3',5'-CN, the position of 2',6'-CN being the only error.}} + +@misc{zzz-azo-5, + Note = {Due to the large acid concentration necessary to induce protonation of one of the nitrogen atoms of the diazo bridge, comparison in strictly equivalent medium is difficult. Nevertheless, it is obvious that the acidochromic shift is extremely large.}} + +@misc{zzz-azo-6, + Note = {This conclusion holds in gas-phase. Indeed, PBE0 (CAM-B3LYP) predicts \emph{cis}$\rightarrow$\emph{trans} shift of -1 nm (+12 nm) and -45 nm (-43 nm) for the $n \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ bands, respectively.}} + +@misc{n18-1, + Note = {Note that these relative energies correspond to the optimization of the second excited-state for the imidol tautomer, which is the first of $\pi \rightarrow \pi^\star$ character. Indeed, the first excited-state is forbidden by symmetry for this tautomer and subsequently presents a null oscillator strength.}} + +@misc{n18-2, + Note = {R$_4$=NH$_2$, R$_9$=$n$Bu that yields the largest deviation in gas-phase and the second-largest with the linear PCM model.}} + +@misc{n18-3, + Note = {With respect to linear-response PCM(EtOH): -5 nm/+0.04 eV (unsubstituted) and -3 nm/+0.02 eV (R$_4$=NH$_2$, R$_9$=$n$Bu).}} + +@unpublished{star-1, + Note = {For the 347 nm ($f$=0.59) transition, the six largest contributions involve the LUMO and LUMO+1. The second absorption at 347 nm ($f$=0.94) shows nine orbitals components, seven of which (and the two largest) include the LUMO and HOMO. Only the third most important component incorporates the LUMO+2, that presents the ``photochromic shape''. In the 340 nm ($f=$0.55), TD-DFT reports five important orbital transitions, the largest and second largest corresponding to an electron promotion to the LUMO+1 and LUMO, respectively. Again, only the third incorporates the LUMO+2. In the last peak, at 336 nm ($f$=0.30), the LUMO and LUMO+1 are the virtual orbitals taking part in the five largest components.}} + +@misc{star-fer, + Note = {Submitting this publication, we became aware that A. Staykov and coworkers are also using theoretical tools to investigate these molecular wires.}} + +@misc{star-fer-2, + Note = {W.R. Browne, private communication.}} + +@misc{star4-1, + Note = {W.R. Browne, private communication.}} + +@misc{star4-2, + Note = {N. Branda, private communication.}} + +@misc{triplet-1, + Note = {For the latter basis sets, the two largest molecules (octatetraene and naphthalene) were beyond computational reach.}} + +@misc{zzz-wb97-1, + Note = {For the records, the reader should be aware that the details of the PCM parameters (UAKS/UA0 radii, presence/absence of smoothing spheres...) might vary from one family of dye to the other.}} + +@misc{bench-dft-1, + Date-Modified = {2018-03-24 09:30:42 +0000}, + Note = {These XCF are: SOGGA11, HCTH407, TPSSh, O3LYP, B3PW91, mPW3PBE, X3LYP, B97-1, B98, APF, APFD, mPW1LYP, M05. Several others are also very close to this limit.}} + +@unpublished{zzz-forma-1, + Date-Modified = {2016-06-06 06:40:40 +0000}, + Note = {For {\bfseries 4}, the excited-state TD-DFT calculation leads a $C_2$ minimum with a small deformation with respect to $C_{2v}$. The imaginary frequency of the latter form is $i$14.7 cm$^{-1}$ only.}} + +@unpublished{zzz-hyb-2, + Note = {These three letters corresponding to the orientations of the successive bonds (T=\emph{trans}, C=\emph{cis}) from the thiophene to the naphtopyran groups in the merocyanine moiety. In Figure \ref{Fig-1}, for {\bfseries{OD-ON}} and {\bfseries{CD-ON}}, the double bond close to the DA is \emph{trans}, the central bond which is partially double is s-\emph{trans} and the double bond close to the naphtalenone cycle is \emph{cis}, so that it correspond to the TTC structure. We refer the reader to Ref. \citenum{Per09c} and references therein) for further discussion of this nomenclature.}} + +@unpublished{zzz-hyb-3, + Note = {After convolution at the PBE0 level, these two transitions (346 nm and 326 nm) form a single band at 336 nm (see Table \ref{Table-TD}).}} + +@unpublished{zzz-hyb-4, + Note = {There are 3 asymmetric carbon atoms: {\bfseries{CD}} has either SS or RR structure while the $sp^3$ carbon of the naphthopyran moiety is either R or S. This leads to two couples of enantiomers (RR-R/SS-S) and (RR-S/SS-R) than could be experimentally identified. Nevertheless. Nevertheless, we have only considered one diastereoisomer as both present almost the same NMR signatures (see experimental values in Table \ref{Table-NMR}).}} + +@unpublished{zzz-hyb-5, + Note = {Several aspects: 1) absolute differences with respect to experiment exceeding 1 ppm for proton d and large (0.96 ppm) for proton c; 2) comparisons with the TTC conformer of the same compound ({\bfseries{CD-ON}}) yield changes of -0.30 ppm (c) and +0.62 ppm (d), whereas theory yields +0.41/+0.08 ppm (c) and +1.17/+1.18 ppm for {\bfseries{D}} with respect to conformer {\bfseries{A}}/{\bfseries{C}}; 3) changes with respect to the similar CTC {\bfseries{OD-ON}} structure amount to -0.19 ppm (c) and -0.03 ppm (d) experimentally, whereas, with respect to the similar {\bfseries{OD-ON}}({\bfseries{E}}), the {\bfseries{CD-ON}}({\bfseries{D}}) structure is predicted to give +0.38 ppm and +0.41 ppm changes, for proton c and d, respectively.}} + +@unpublished{zzz-trimer-1, + Note = {When the electron density on one of the two reactive carbon atoms is trifling, we have used smaller contour threshold to check the bonding/anti-bonding character.}} + +@unpublished{vh-1, + Note = {We have performed equilibrium vertical calculations and compared the results to the non-equilibrium one (see \ref{Table-all}). The CAM-B3LYP (PBE0) shifts for S$_1$ and $S_3$ amount to +0.13 (+0.11) and +0.04 (+0.03) eV, respectively. The effect is completely negligible for the S$_2$ state. These variations have been applied to the equilibrium 0-0 values to correct them.}} + +@unpublished{vh-2, + Note = {We are well aware that the discontinuity computed at the GS ($S_0$) for a dihedral angle of $\pm$ 90$^o$ is related to the multi-determinantal character of the TS corresponding to the breaking of a double bon which cannot be reproduced by mono-determinantal DFT based approaches.}} + +@unpublished{zzz-pnq-1, + Note = {The MAD of PBE0 is 18 nm/0.10 eV for the four states of Table \ref{Table-1}, and this value can be compared to 23 nm/0.18 eV and 28nm/0.22 eV differences for CAM-B3LYP and $\omega$B97XD, respectively.}} + +@unpublished{zzz-pnq-2, + Note = {Using toluene as solvent for both the reference molecule and its nitro derivatives, so to be consistent with Ref. \citenum{Ger79}.}} + +@unpublished{zzz-pnq-3, + Note = {However, PBE0 also predicts a weaker absorption band ($f \simeq 0.09$) at 574 nm for {\bfseries{III-oa}}, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allows minimal deviations with respect to experimental references.}} + +@misc{z-m-1, + Note = {The use of CP has of course no sense for unhydrated molecules defined by one fragment only.}} + +@misc{z-m-2, + Note = {A comparison between potential energy curves for the mono-hydrated case (MP2 and CP-MP2 levels) can be found in Supporting Information (SI).}} + +@misc{z-m-3, + Note = {.}} + +@misc{z-m-4, + Note = {Please also note that there are two symmetry-equivalent {\bfseries 2} sites, e.g. the degeneracy number of {\bfseries{A2}} is 2.}} + +@misc{z-m-5, + Note = {Note that we have not computed the $H$, $S$ and $G$ at larger temperature (this yields relatively small variations but for $n$=1, see Ref. \citenum{Mic08}) nor scaled the vibrational contribution. This choice has a significant impact but allows to compare DFT and MP2 values on a perfectly equal footing.}} diff --git a/QUEST2/QUEST2.bib b/QUEST2/QUEST2.bib new file mode 100644 index 0000000..2411ac3 --- /dev/null +++ b/QUEST2/QUEST2.bib @@ -0,0 +1,7161 @@ +%% This BibTeX bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ + +%% Created for Pierre-Francois Loos at 2019-05-30 22:48:56 +0200 + + +%% Saved with string encoding Unicode (UTF-8) + + + +@article{Dunning_1989, + Author = {T. H. {Dunning, Jr.}}, + Date-Added = {2019-01-18 18:10:46 +0100}, + Date-Modified = {2019-01-18 18:11:51 +0100}, + Doi = {10.1063/1.456153}, + Journal = {J. Chem. Phys.}, + Pages = {1007}, + Title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.456153}} + +@article{Francl_1982, + Author = {M. M. Francl and W. J. Petro and W. J. Hehre and J. S. Binkley and M. S. Gordon and D. J. DeFrees and J. A. Pople}, + Date-Added = {2019-01-18 18:05:48 +0100}, + Date-Modified = {2019-01-18 18:30:49 +0100}, + Doi = {10.1063/1.444267}, + Journal = {J. Chem. Phys.}, + Pages = {3654}, + Title = {Self-Consistent Molecular Orbital Methods. 23. A polarization-type basis set for 2nd-row elements}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.444267}} + +@article{Maitra_2017, + Author = {N. T. Maitra}, + Date-Added = {2019-01-17 23:05:30 +0100}, + Date-Modified = {2019-01-17 23:09:23 +0100}, + Journal = {J. Phys. Cond. Matt.}, + Keywords = {10.1088/1361-648X/aa836e}, + Pages = {423001}, + Title = {Charge Transfer In Time-Dependent Density Functional Theory}, + Volume = {29}, + Year = {2017}} + +@article{Scemama_2018b, + Author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos}, + Date-Added = {2018-11-29 13:29:19 +0100}, + Date-Modified = {2018-11-29 13:33:02 +0100}, + Doi = {10.1063/1.5041327}, + Journal = {The Journal of Chemical Physics}, + Month = {jul}, + Number = {3}, + Pages = {034108}, + Publisher = {{AIP} Publishing}, + Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}, + Url = {https://doi.org/10.1063%2F1.5041327}, + Volume = {149}, + Year = 2018, + Bdsk-Url-1 = {https://doi.org/10.1063%2F1.5041327}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.5041327}} + +@article{Christiansen_1996, + Author = {Christiansen, Ove and Koch, Henrik and Halkier, Asger and Jo/rgensen, Poul and Helgaker, Trygve and {S\'anchez de Mer\'as}, Alfredo}, + Date-Added = {2018-11-23 11:46:18 +0100}, + Date-Modified = {2018-11-23 11:46:18 +0100}, + Doi = {10.1063/1.471985}, + Issn = {0021-9606, 1089-7690}, + Journal = {The Journal of Chemical Physics}, + Language = {en}, + Month = oct, + Number = {16}, + Pages = {6921-6939}, + Shorttitle = {Large-scale Calculations of Excitation Energies in Coupled Cluster Theory}, + Title = {Large-scale Calculations of Excitation Energies in Coupled Cluster Theory: {{The}} Singlet Excited States of Benzene}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471985}} + +@article{Lee_1989, + Author = {T. J. Lee and P. R. Taylor}, + Date-Added = {2018-11-20 16:25:51 +0100}, + Date-Modified = {2018-11-20 16:26:43 +0100}, + Journal = {Int. J. Quant. Chem.}, + Number = {199}, + Title = {A diagnostic for determining the quality of singleâ€reference electron correlation methods}, + Volume = {S23}, + Year = {1989}} + +@article{Boulanger_2014, + Author = {Paul Boulanger and Denis Jacquemin and Ivan Duchemin and Xavier Blase}, + Date-Added = {2018-11-18 22:26:28 +0100}, + Date-Modified = {2018-11-29 13:38:29 +0100}, + Doi = {10.1021/ct401101u}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1212-1218}, + Title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct401101u}} + +@article{Giner_2015b, + Author = {Giner, Emmanuel and Angeli, Celestino}, + Date-Added = {2018-11-18 21:37:41 +0100}, + Date-Modified = {2018-11-18 21:37:41 +0100}, + Doi = {10.1063/1.4931639}, + File = {/Users/loos/Zotero/storage/8FL9BQ3F/Giner and Angeli - 2015 - Metal-ligand delocalization and spin density in th.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {124305}, + Shorttitle = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules}, + Title = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules: {{Some}} Insights from Wave Function Theory}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4931639}} + +@article{Finley_1998, + Author = {Finley, James and Malmqvist, Per-\AA{}ke and Roos, Bj\"orn O. and {Serrano-Andr\'es}, Luis}, + Date-Added = {2018-11-18 21:03:51 +0100}, + Date-Modified = {2018-11-18 21:03:51 +0100}, + Doi = {10.1016/S0009-2614(98)00252-8}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = may, + Number = {2-4}, + Pages = {299-306}, + Title = {The Multi-State {{CASPT2}} Method}, + Volume = {288}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(98)00252-8}} + +@article{Shiozaki_2011, + Author = {Shiozaki, Toru and Gy{\H o}rffy, Werner and Celani, Paolo and Werner, Hans-Joachim}, + Date-Added = {2018-11-18 21:03:51 +0100}, + Date-Modified = {2018-11-18 21:04:03 +0100}, + Doi = {10.1063/1.3633329}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {081106}, + Shorttitle = {Communication}, + Title = {Communication: {{Extended}} Multi-State Complete Active Space Second-Order Perturbation Theory: {{Energy}} and Nuclear Gradients}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3633329}} + +@article{molpro, + Abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry}, + Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin}, + Date-Added = {2018-11-18 20:52:22 +0100}, + Date-Modified = {2019-01-18 18:32:15 +0100}, + Doi = {10.1002/wcms.82}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82}, + Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science}, + Number = {2}, + Pages = {242-253}, + Title = {Molpro: a general-purpose quantum chemistry program package}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}} + +@article{dalton, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2018-11-18 20:00:54 +0100}, + Date-Modified = {2018-11-18 20:00:54 +0100}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {269--284}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@misc{mrcc, + Author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.}, + Date-Added = {2018-11-18 20:00:31 +0100}, + Date-Modified = {2018-11-18 20:00:31 +0100}, + Note = {See: www.mrcc.hu.}, + Title = {MRCC, Quantum Chemical Program}, + Year = {2017}} + +@misc{cfour, + Date-Added = {2018-11-18 19:59:43 +0100}, + Date-Modified = {2018-11-18 19:59:43 +0100}, + Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}} + +@article{Barbatti_2004, + Author = {M. Barbatti and J. Paier and H. Lischka}, + Date-Added = {2018-11-16 22:48:03 +0100}, + Date-Modified = {2018-11-29 13:49:08 +0100}, + Doi = {10.1063/1.1807378}, + Journal = {J. Chem. Phys.}, + Pages = {11614}, + Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces}, + Volume = {121}, + Year = {20004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}} + +@article{Sagredo_2018, + Author = {Sagredo, Francisca and Burke, Kieron}, + Date-Added = {2018-11-06 16:15:48 +0100}, + Date-Modified = {2018-11-06 16:15:48 +0100}, + Doi = {10.1063/1.5043411}, + File = {/Users/loos/Zotero/storage/DBPV69BW/Sagredo and Burke - 2018 - Accurate double excitations from ensemble density .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {13}, + Pages = {134103}, + Title = {Accurate Double Excitations from Ensemble Density Functional Calculations}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5043411}} + +@article{Abrams_2004, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-29 13:53:01 +0100}, + Doi = {10.1063/1.1804498}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {19}, + Pages = {9211-9219}, + Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}}, + Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}} + +@article{Ahmed_2004, + Author = {Ahmed, Khalil and {Balint-Kurti}, Gabriel G. and Western, Colin M.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1806820}, + File = {/Users/loos/Zotero/storage/IFFHAPDR/Ahmed et al. - 2004 - iAb Initioi calculations and vibrational ener.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {10041-10051}, + Title = {{\emph{Ab }}{{{\emph{Initio}}}} Calculations and Vibrational Energy Level Fits for the Lower Singlet Potential-Energy Surfaces of {{C3}}}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1806820}} + +@article{Carter_1980, + Author = {Carter, S. and Mills, I.M. and Murrell, J.N.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0022-2852(80)90332-X}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = may, + Number = {1}, + Pages = {110-121}, + Title = {Analytical Functions for the Ground State Potential Surfaces of And}, + Volume = {81}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(80)90332-X}} + +@article{Carter_1984, + Author = {Carter, S. and Mills, I.M. and Dixon, R.N.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0022-2852(84)90171-1}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = aug, + Number = {2}, + Pages = {411-422}, + Title = {Potential Energy Surface Intersections for Triatomic Molecules}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90171-1}} + +@article{Chabalowski_1986, + Author = {Chabalowski, Cary F. and Buenker, Robert J. and Peyerimhoff, Sigrid D.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-29 13:54:08 +0100}, + Doi = {10.1063/1.450180}, + File = {/Users/loos/Zotero/storage/NSUCTBW7/Chabalowski et al. - 1986 - iAi ibi iii ini iii it.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {268-274}, + Title = {Ab initio Study of the Locations and Intensities of the Lowest-lying Electronic Transitions of the {{C}} {\textsubscript{3}} and {{C}} {\textsubscript{2}} {{O}} Molecules}, + Volume = {84}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.450180}} + +@article{Clementi_1962, + Author = {Clementi, Enrico and McLean, A. D.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1732314}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {45-47}, + Title = {{{SCF}}-{{LCAO}}-{{MO Wave Function}} for the {\textsuperscript{1}} {{$\Sigma$}} {\textsubscript{ {\emph{g}} }} {\textsuperscript{+}} {{Ground State}} of {{C}} {\textsubscript{3}}}, + Volume = {36}, + Year = {1962}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1732314}} + +@article{Clementi_1962a, + Author = {Clementi, E. and Clementi, H.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1732385}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {11}, + Pages = {2824-2833}, + Title = {Electron {{Distributions}} in {{Small Molecules}}}, + Volume = {36}, + Year = {1962}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1732385}} + +@article{Hoffmann_1966, + Author = {Hoffmann, R.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0040-4020(66)80020-0}, + Issn = {00404020}, + Journal = {Tetrahedron}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {521-538}, + Title = {Extended H\"uckel Theory\textemdash{}V}, + Volume = {22}, + Year = {1966}, + Bdsk-Url-1 = {https://doi.org/10.1016/0040-4020(66)80020-0}} + +@article{Jensen_1989, + Author = {Jensen, Per}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1135/cccc19891209}, + Issn = {0010-0765, 1212-6950}, + Journal = {Collect. Czechoslov. Chem. Commun.}, + Language = {en}, + Number = {5}, + Pages = {1209-1218}, + Title = {The Potential Energy Surface for the {{C3}} Molecule Determined from Experimental Data. {{Evidence}} for a Bent Equilibrium Structure}, + Volume = {54}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1135/cccc19891209}} + +@article{Jensen_1992, + Author = {Jensen, Per and Rohlfing, Celeste McMichael and Alml\"of, Jan}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.462976}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {5}, + Pages = {3399-3411}, + Title = {Calculation of the Complete-active-space Self-consistent-field Potential-energy Surface, the Dipole Moment Surfaces, the Rotation\textendash{}Vibration Energies, and the Vibrational Transition Moments for {{C}} {\textsubscript{3}} ( {{{\emph{X}}}} \~ {\textsuperscript{1}} {{$\Sigma$}} {\textsuperscript{+}} {\textsubscript{ {\emph{g}} }} )}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.462976}} + +@article{Jorgensen_1989, + Author = {Jorgensen, Uffe G. and Almlof, Jan and Siegbahn, Per E. M.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1086/167729}, + Issn = {0004-637X, 1538-4357}, + Journal = {Astrophys. J.}, + Language = {en}, + Month = aug, + Pages = {554}, + Title = {Complete Active Space Self-Consistent Field Calculations of the Vibrational Band Strengths for {{C3}}}, + Volume = {343}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1086/167729}} + +@article{Kraemer_1984, + Author = {Kraemer, W.P. and Bunker, P.R. and Yoshimine, M.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0022-2852(84)90276-5}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = sep, + Number = {1}, + Pages = {191-207}, + Title = {A Theoretical Study of the Rotation-Vibration Energy Levels and Dipole Moment Functions of {{CCN}}+, {{CNC}}+, and {{C3}}}, + Volume = {107}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90276-5}} + +@article{Liskow_1972, + Author = {Liskow, Dean H. and Bender, Charles F. and Schaefer, Henry F.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1676990}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {10}, + Pages = {5075-5080}, + Title = {Bending {{Frequency}} of the {{C}} {\textsubscript{3}} {{Molecule}}}, + Volume = {56}, + Year = {1972}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1676990}} + +@article{Mebel_2002, + Abstract = {Ab initio CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations have been performed to investigate potential energy surfaces of the C\dh{}3Pj\TH{} \th{} C2H\dh{}X2R\th\TH{} and CH\dh{}X2PX\TH{} \th{} C2\dh{}X1R\th{}g \TH{} reactions. Both reactions are shown to proceed by barrierless additions of C\dh{}3Pj\TH{} and CH to C2H and C2, respectively, to produce the c-C3H\dh{}X2B1\TH{} and l-C3H\dh{}X2PX\TH{} intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. l-C3H fragments into l-C3\dh{}X1R\th{}g \TH{} \th{} H\dh{}2S1=2\TH{} (the major product), and c-C3H dissociates to c-C3\dh{}X3A20 \TH{} \th{} H\dh{}2S1=2\TH{} (the minor product), both without an exit barrier. The reactions represent facile neutral\textendash{}neutral pathways to produce tricarbon isomers in interstellar environments. \'O 2002 Elsevier Science B.V. All rights reserved.}, + Author = {Mebel, A M and Kaiser, R I}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-27 22:05:18 +0100}, + Doi = {10.1016/S0009-2614(02)00781-9}, + File = {/Users/loos/Zotero/storage/ILSDIPL8/Mebel and Kaiser - 2002 - An ab initio study on the formation of interstella.pdf}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Pages = {139}, + Title = {An Ab Initio Study on the Formation of Interstellar Tricarbon Isomers}, + Volume = {360}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(02)00781-9}} + +@article{Mladenovic_1994, + Author = {Mladenovi\'c, M. and Schmatz, S. and Botschwina, P.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.467305}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {7}, + Pages = {5891-5899}, + Title = {Large-scale {\emph{Ab}} {\emph{Initio}} Calculations for {{C}} {\textsubscript{3}}}, + Volume = {101}, + Year = {1994}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.467305}} + +@article{Monninger_2002, + Author = {Monninger, G. and F\"orderer, M. and G\"urtler, P. and Kalhofer, S. and Petersen, S. and Nemes, L. and Szalay, P. G. and Kr\"atschmer, W.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1021/jp0142536}, + File = {/Users/loos/Zotero/storage/IV5NSHLY/Monninger et al. - 2002 - Vacuum Ultraviolet Spectroscopy of the Carbon Mole.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = jun, + Number = {24}, + Pages = {5779-5788}, + Shorttitle = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}}, + Title = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}: {{Experiment}} and {{Theory}}}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0142536}} + +@article{Mulliken_1939, + Author = {Mulliken, Robert S.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1103/PhysRev.56.778}, + File = {/Users/loos/Zotero/storage/J6KGV5FG/Mulliken - 1939 - Note on Electronic States of Diatomic Carbon, and .pdf}, + Issn = {0031-899X}, + Journal = {Phys. Rev.}, + Language = {en}, + Month = oct, + Number = {8}, + Pages = {778-781}, + Title = {Note on {{Electronic States}} of {{Diatomic Carbon}}, and the {{Carbon}}-{{Carbon Bond}}}, + Volume = {56}, + Year = {1939}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.56.778}} + +@article{Murrell_1990, + Author = {Murrell, J. N.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1002/qua.560370108}, + Issn = {0020-7608, 1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {95-102}, + Title = {The Many-Body Expansion of the Potential Energy Function for Elemental Clusters}, + Volume = {37}, + Year = {1990}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.560370108}} + +@article{Peric-Radic_1977, + Author = {{Peri\'c-Radi\'c}, J. and R\"omelt, J. and Peyerimhoff, S.D. and Buenker, R.J.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0009-2614(77)80197-8}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = sep, + Number = {2}, + Pages = {344-350}, + Title = {Configuration Interaction Calculation of the Potential Curves for the {{C3}} Molecule in Its Ground and Lowest-Lying {{$\Pi$u}} States}, + Volume = {50}, + Year = {1977}, + Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80197-8}} + +@article{Pitzer_1959, + Author = {Pitzer, Kenneth S and Clementi, Enrico}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-06 16:30:13 +0100}, + Doi = {10.1021/ja01526a010}, + File = {/Users/loos/Zotero/storage/VPZVZ9RH/Pitzer and Clementi - 1959 - Large Molecules in Carbon Vapor.pdf}, + Journal = {J. Am. Chem. Soc.}, + Language = {en}, + Pages = {4477}, + Title = {Large {{Molecules}} in {{Carbon Vapor}}}, + Volume = {81}, + Year = {1959}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja01526a010}} + +@article{Rocha_2015, + Author = {Rocha, C. M. R. and Varandas, A. J. C.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.4928434}, + File = {/Users/loos/Zotero/storage/DQG3I225/Rocha and Varandas - 2015 - Accurate iab initioi -based double many-body .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {7}, + Pages = {074302}, + Title = {Accurate {\emph{Ab Initio}} -Based Double Many-Body Expansion Potential Energy Surface for the Adiabatic Ground-State of the {{C}} {\textsubscript{3}} Radical Including Combined {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Interactions}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4928434}} + +@article{Rocha_2016, + Author = {Rocha, C. M. R. and Varandas, A. J. C.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.4941382}, + File = {/Users/loos/Zotero/storage/X4YMDWR5/Rocha and Varandas - 2016 - The Jahn-Teller plus pseudo-Jahn-Teller vibronic p.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {6}, + Pages = {064309}, + Title = {The {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Vibronic Problem in the {{C}} {\textsubscript{3}} Radical and Its Topological Implications}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941382}} + +@article{Romelt_1978, + Author = {R\"omelt, Joachim and Peyerimhoff, Sigrid D. and Buenker, Robert J.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/0009-2614(78)80305-4}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = sep, + Number = {1}, + Pages = {1-7}, + Title = {Ab Initio {{MRD CI}} Calculations for the Electron Spectrum of the {{C3}} Radical}, + Volume = {58}, + Year = {1978}, + Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(78)80305-4}} + +@article{Saha_2006b, + Author = {Saha, Sudarshana and Western, Colin M.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-27 22:06:19 +0100}, + Doi = {10.1063/1.2399528}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {22}, + Pages = {224307}, + Title = {Experimental and {\emph{Ab Initio}} Study of a New {{D\~{$\Delta$}g1}} State of the {{C3}} Radical}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2399528}} + +@article{Schroder_2016, + Author = {Schr\"oder, Benjamin and Sebald, Peter}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.4940780}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {4}, + Pages = {044307}, + Shorttitle = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}})}, + Title = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}}): {{The C}} {\textsubscript{3}} Molecule}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4940780}} + +@article{Sherrill_2005, + Author = {Sherrill, C. David and Piecuch, Piotr}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-29 13:51:29 +0100}, + Doi = {10.1063/1.1867379}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {12}, + Pages = {124104}, + Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}}, + Title = {The {{X $\Sigma_g^+$}}, {{B $\Delta_g$}}, and {{B}}${'}${{$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}} + +@article{Sherrill_2005a, + Author = {Sherrill, C. David and Piecuch, Piotr}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1867379}, + File = {/Users/loos/Zotero/storage/HGIQ68V6/Sherrill and Piecuch - 2005 - The XΣg+1, BΔg1, and B′Σg+1 states of C2 A compar.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {12}, + Pages = {124104}, + Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}}, + Title = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}} + +@article{Spirko_1997, + Author = {{Spirko}, V. and Mengel, Markus and Jensen, Per}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-27 13:39:25 +0100}, + Doi = {10.1006/jmsp.1996.7257}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = may, + Number = {1}, + Pages = {129-138}, + Title = {Calculation of {{Rotation}}\textendash{{Vibration Energy Levels}} in {{Ground State C3by}} a {{Born}}\textendash{{Oppenheimer}}-{{Type Separation}} of the {{Vibrational Motions}}}, + Volume = {183}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1006/jmsp.1996.7257}} + +@article{Terentyev_2004, + Author = {Terentyev, A. and Scholz, R. and Schreiber, M. and Seifert, G.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.1786291}, + File = {/Users/loos/Zotero/storage/DI5FE5KF/Terentyev et al. - 2004 - Theoretical investigation of excited states of C3.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {5767-5776}, + Title = {Theoretical Investigation of Excited States of {{C3}}}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1786291}} + +@article{Varandas_2008a, + Author = {Varandas, A. J. C.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1063/1.3036115}, + File = {/Users/loos/Zotero/storage/YLAQVPMJ/Varandas - 2008 - Extrapolation to the complete-basis-set limit and .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {234103}, + Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings}, + Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}} + +@article{Varandas_2009, + Abstract = {We report a simple, yet reliable, scheme for the direct diabatization of two adiabatic states showing an avoided intersection. The method requires only discrete ab initio points for the adiabatic curves, but can provide also a robust tool for analytic modeling purposes. The approach is illustrated for the dicarbon molecule.}, + Author = {Varandas, A.J.C.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/j.cplett.2009.02.028}, + File = {/Users/loos/Zotero/storage/VAIUB6CP/Varandas - 2009 - A simple, yet reliable, direct diabatization schem.pdf}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = mar, + Number = {4-6}, + Pages = {315-321}, + Title = {A Simple, yet Reliable, Direct Diabatization Scheme. {{The 1$\Sigma$g}}+ States of {{C2}}}, + Volume = {471}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.02.028}} + +@article{Varandas_2018, + Author = {Varandas, A. J. C. and Rocha, C. M. R.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1098/rsta.2017.0145}, + File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf}, + Issn = {1364-503X, 1471-2962}, + Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.}, + Language = {en}, + Month = mar, + Number = {2115}, + Pages = {20170145}, + Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)}, + Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status}, + Volume = {376}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}} + +@article{Yousaf_2008, + Abstract = {We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical.}, + Author = {Yousaf, Kazim E. and Taylor, Peter R.}, + Date-Added = {2018-11-01 21:28:42 +0100}, + Date-Modified = {2018-11-01 21:28:42 +0100}, + Doi = {10.1016/j.chemphys.2008.02.059}, + File = {/Users/loos/Zotero/storage/26PKD7T6/Yousaf and Taylor - 2008 - On the electronic structure of small cyclic carbon.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {1-3}, + Pages = {58-68}, + Title = {On the Electronic Structure of Small Cyclic Carbon Clusters}, + Volume = {349}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2008.02.059}} + +@article{Bernardi_1990, + Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-11-06 16:14:13 +0100}, + Doi = {10.1021/ja00161a013}, + Issn = {0002-7863}, + Journal = {J. Am. Chem. Soc.}, + Language = {en}, + Month = feb, + Number = {5}, + Pages = {1737-1744}, + Shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions}, + Title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections}, + Volume = {112}, + Year = {1990}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}} + +@article{Bernardi_1996, + Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-10-02 12:26:15 +0200}, + Doi = {10.1039/cs9962500321}, + Issn = {0306-0012, 1460-4744}, + Journal = {Chemical Society Reviews}, + Language = {en}, + Number = {5}, + Pages = {321}, + Title = {Potential Energy Surface Crossings in Organic Photochemistry}, + Volume = {25}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1039/cs9962500321}} + +@article{Boggio-Pasqua_2007, + Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-11-06 16:13:03 +0100}, + Doi = {10.1021/jo070452v}, + Issn = {0022-3263, 1520-6904}, + Journal = {J. Org. Chem.}, + Language = {en}, + Month = jun, + Number = {12}, + Pages = {4497-4503}, + Title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}} + +@inbook{Klessinger_1995, + Address = {New York}, + Author = {Klessinger, Martin and Michl, Josef}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-10-02 12:32:24 +0200}, + Isbn = {978-1-56081-588-4 978-0-471-18576-5}, + Note = {OCLC: 27226211}, + Publisher = {{VCH}}, + Title = {Excited States and Photochemistry of Organic Molecules}, + Year = {1995}} + +@book{Olivucci_2010, + Address = {Amsterdam; Boston (Mass.); Paris}, + Author = {Olivucci, Massimo}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-10-02 12:32:44 +0200}, + Isbn = {978-0-08-045519-8}, + Note = {OCLC: 800555856}, + Publisher = {{Elsevier Science}}, + Title = {Computational Photochemistry}, + Year = {2010}} + +@inbook{Robb_2007, + Address = {Hoboken, NJ, USA}, + Author = {Robb, Michael A. and Garavelli, Marco and Olivucci, Massimo and Bernardi, Fernando}, + Booktitle = {Reviews in {{Computational Chemistry}}}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-10-02 12:31:07 +0200}, + Doi = {10.1002/9780470125922.ch2}, + Editor = {Lipkowitz, Kenny B. and Boyd, Donald B.}, + Isbn = {978-0-470-12592-2 978-0-471-36168-8}, + Pages = {87-146}, + Publisher = {{John Wiley \& Sons, Inc.}}, + Title = {A {{Computational Strategy}} for {{Organic Photochemistry}}}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1002/9780470125922.ch2}} + +@article{VanderLugt_1969, + Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.}, + Date-Added = {2018-10-02 12:26:15 +0200}, + Date-Modified = {2018-11-06 16:14:42 +0100}, + Doi = {10.1021/ja01050a019}, + Issn = {0002-7863}, + Journal = {J. Am. Chem. Soc.}, + Language = {en}, + Month = oct, + Number = {22}, + Pages = {6042-6049}, + Title = {Symmetry Control and Photoinduced Reactions}, + Volume = {91}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}} + +@article{Sokolov_2016a, + Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic}, + Date-Added = {2018-10-01 10:26:51 +0200}, + Date-Modified = {2018-11-06 16:26:06 +0100}, + Doi = {10.1063/1.4941606}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {6}, + Pages = {064102}, + Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}} + +@article{Wouters_2014, + Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri}, + Date-Added = {2018-10-01 10:26:51 +0200}, + Date-Modified = {2018-11-06 16:12:01 +0100}, + Doi = {10.1016/j.cpc.2014.01.019}, + Issn = {00104655}, + Journal = {Comput. Phys. Comm.}, + Language = {en}, + Month = jun, + Number = {6}, + Pages = {1501-1514}, + Shorttitle = {{{CheMPS2}}}, + Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry}, + Volume = {185}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}} + +@article{cite-key, + Date-Added = {2018-10-01 10:22:34 +0200}, + Date-Modified = {2018-10-01 10:23:03 +0200}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/pdf/10.1063/1.4941606?class=pdf}} + +@article{Flicker_1977, + Author = {Flicker, Wayne M. and Mosher, Oren A. and Kuppermann, Aron}, + Date-Added = {2018-09-27 22:11:56 +0200}, + Date-Modified = {2018-09-27 22:11:56 +0200}, + Doi = {10.1016/0009-2614(77)80073-0}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = feb, + Number = {3}, + Pages = {492-497}, + Title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene}, + Volume = {45}, + Year = {1977}, + Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}} + +@article{Sharma_2015b, + Author = {Sharma, Sandeep}, + Date-Added = {2018-09-27 15:47:17 +0200}, + Date-Modified = {2018-09-27 15:47:17 +0200}, + Doi = {10.1063/1.4905237}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {024107}, + Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}} + +@article{Angeli_2012, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1080/00268976.2012.689872}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {2963-2968}, + Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction}, + Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}} + +@article{Blunt_2015, + Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.4932595}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {13}, + Pages = {134117}, + Title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}} + +@article{Booth_2011, + Author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.3624383}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {084104}, + Shorttitle = {Breaking the Carbon Dimer}, + Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}} + +@article{Boschen_2014, + Author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-11-29 13:48:41 +0100}, + Doi = {10.1007/s00214-013-1425-x}, + Journal = {Theor. Chem. Acc.}, + Language = {en}, + Month = feb, + Number = {2}, + Pages = {1425}, + Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C$_2$}}}, + Volume = {133}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}} + +@article{Mahapatra_2008, + Author = {Mahapatra, Uttam Sinha and Chattopadhyay, Sudip and Chaudhuri, Rajat K.}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.2952666}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {2}, + Pages = {024108}, + Title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2952666}} + +@article{Purwanto_2009a, + Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.3077920}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {9}, + Pages = {094107}, + Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}}, + Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}} + +@article{Shi_2011, + Author = {Shi, Deheng and Zhang, Xiaoniu and Sun, Jinfeng and Zhu, Zunlue}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1080/00268976.2011.564593}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = jun, + Number = {11}, + Pages = {1453-1465}, + Title = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical}, + Volume = {109}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2011.564593}} + +@article{Su_2011, + Author = {Su, Peifeng and Wu, Jifang and Gu, Junjing and Wu, Wei and Shaik, Sason and Hiberty, Philippe C.}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1021/ct100577v}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {121-130}, + Shorttitle = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}}, + Title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct100577v}} + +@article{Toulouse_2008, + Author = {Toulouse, Julien and Umrigar, C. J.}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.2908237}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {17}, + Pages = {174101}, + Title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}} + +@article{Varandas_2008, + Author = {Varandas, A. J. C.}, + Date-Added = {2018-09-27 15:34:23 +0200}, + Date-Modified = {2018-09-27 15:34:23 +0200}, + Doi = {10.1063/1.3036115}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {234103}, + Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings}, + Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}} + +@article{Tawada_2004, + Author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko}, + Date-Added = {2018-09-27 13:51:01 +0200}, + Date-Modified = {2018-09-27 13:51:01 +0200}, + Doi = {10.1063/1.1688752}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {18}, + Pages = {8425-8433}, + Title = {A Long-Range-Corrected Time-Dependent Density Functional Theory}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1688752}} + +@article{Yanai_2004, + Author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C}, + Date-Added = {2018-09-27 13:51:01 +0200}, + Date-Modified = {2018-09-27 13:51:01 +0200}, + Doi = {10.1016/j.cplett.2004.06.011}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = jul, + Number = {1-3}, + Pages = {51-57}, + Title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})}, + Volume = {393}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}} + +@article{Blunt_2018, + Author = {N. S. Blunt}, + Date-Added = {2018-09-27 13:40:32 +0200}, + Date-Modified = {2018-09-27 13:40:32 +0200}, + Doi = {10.1063/1.5037923}, + Journal = {J. Chem. Phys.}, + Pages = {221101}, + Title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo}, + Volume = {148}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}} + +@article{Budzak_2017, + Author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.}, + Date-Added = {2018-09-27 13:09:25 +0200}, + Date-Modified = {2018-11-06 16:19:47 +0100}, + Doi = {10.1021/acs.jctc.7b00921}, + Journal = {J. Chem. Theory Comput.}, + Pages = {6237--6252}, + Title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00921}} + +@article{Galvez_2002, + Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.}, + Date-Added = {2018-09-26 23:17:16 +0200}, + Date-Modified = {2018-09-26 23:17:16 +0200}, + Doi = {10.1063/1.1503776}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {13}, + Pages = {6071-6082}, + Title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}} + +@book{SzaboBook, + Address = {New York}, + Author = {A. Szabo and N. S. Ostlund}, + Date-Added = {2018-09-26 21:13:51 +0200}, + Date-Modified = {2018-09-26 21:13:51 +0200}, + Keywords = {qmech}, + Publisher = {McGraw-Hill}, + Title = {Modern quantum chemistry}, + Year = {1989}} + +@article{Tozer_1999, + Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andr\'es}, Luis}, + Date-Added = {2018-09-26 19:00:37 +0200}, + Date-Modified = {2018-11-30 10:29:40 +0100}, + Doi = {10.1080/00268979909482888}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = oct, + Number = {7}, + Pages = {859-868}, + Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?}, + Volume = {97}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}} + +@article{Casida_1998, + Author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.}, + Date-Added = {2018-09-26 18:59:18 +0200}, + Date-Modified = {2018-09-26 18:59:18 +0200}, + Doi = {10.1063/1.475855}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {11}, + Pages = {4439-4449}, + Shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory}, + Title = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: {{Characterization}} and Correction of the Time-Dependent Local Density Approximation Ionization Threshold}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475855}} + +@article{Casida_2000, + Author = {Casida, Mark E. and Salahub, Dennis R.}, + Date-Added = {2018-09-26 18:59:18 +0200}, + Date-Modified = {2018-09-26 18:59:18 +0200}, + Doi = {10.1063/1.1319649}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {8918-8935}, + Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials}, + Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}} + +@article{Sobolewski_2003, + Author = {Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2018-09-26 18:59:18 +0200}, + Date-Modified = {2018-09-26 18:59:18 +0200}, + Doi = {10.1016/S0301-0104(03)00388-4}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {1}, + Pages = {73-83}, + Title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer}, + Volume = {294}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}} + +@article{Tozer_1998, + Author = {Tozer, David J. and Handy, Nicholas C.}, + Date-Added = {2018-09-26 18:59:18 +0200}, + Date-Modified = {2018-09-26 18:59:18 +0200}, + Doi = {10.1063/1.477711}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {10180-10189}, + Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues}, + Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities}, + Volume = {109}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}} + +@article{Smith_2016, + Author = {Smith, J. C. and {Pribram-Jones}, A. and Burke, K.}, + Date-Added = {2018-09-26 15:59:04 +0200}, + Date-Modified = {2018-09-26 15:59:04 +0200}, + Doi = {10.1103/PhysRevB.93.245131}, + File = {/Users/loos/Zotero/storage/QI89EFQI/Smith et al. - 2016 - Exact thermal density functional theory for a mode.pdf}, + Issn = {2469-9950, 2469-9969}, + Journal = {Phys. Rev. B}, + Language = {en}, + Month = jun, + Number = {24}, + Shorttitle = {Exact Thermal Density Functional Theory for a Model System}, + Title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}} + +@article{Alam_2016, + Author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.94.012511}, + File = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf}, + Issn = {2469-9926, 2469-9934}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = jul, + Number = {1}, + Title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}} + +@article{Alam_2017, + Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.4999825}, + File = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {204105}, + Title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4999825}} + +@article{Deur_2017, + Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevB.95.035120}, + File = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf}, + Issn = {2469-9950, 2469-9969}, + Journal = {Phys. Rev. B}, + Language = {en}, + Month = jan, + Number = {3}, + Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System}, + Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy}, + Volume = {95}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}} + +@article{Deur_2018, + Abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.}, + Archiveprefix = {arXiv}, + Author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1140/epjb/e2018-90124-7}, + Eprint = {1803.00291}, + Eprinttype = {arxiv}, + File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf}, + Issn = {1434-6028, 1434-6036}, + Journal = {Eur. Phys. J. B}, + Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons}, + Language = {en}, + Month = jul, + Number = {7}, + Title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer}, + Volume = {91}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}} + +@article{Gould_, + Author = {Gould, Tim and Pittalis, Stefano}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + File = {/Users/loos/Zotero/storage/R2I9XXUN/Gould and Pittalis - Correlation energies of many-electron ensembles ar.pdf}, + Language = {en}, + Pages = {5}, + Title = {Correlation Energies of Many-Electron Ensembles Are More than the Sum of Their Parts}} + +@article{Gould_2013, + Author = {Gould, Tim and Dobson, John F.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.4773284}, + File = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {014103}, + Shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics}, + Title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}} + +@article{Gould_2014, + Author = {Gould, Tim and Toulouse, Julien}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.90.050502}, + File = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = nov, + Number = {5}, + Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}} + +@article{Gould_2017, + Author = {Gould, Tim and Pittalis, Stefano}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevLett.119.243001}, + File = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = dec, + Number = {24}, + Shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}}, + Title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}}, + Volume = {119}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}} + +@article{Gould_2018, + Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.5022832}, + File = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {17}, + Pages = {174101}, + Title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory}, + Volume = {148}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}} + +@article{Pastorczak_2013, + Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.87.062501}, + File = {/Users/loos/Zotero/storage/2VX2RRKC/Pastorczak et al. - 2013 - Calculation of electronic excited states of molecu.pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = jun, + Number = {6}, + Title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle}, + Volume = {87}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.87.062501}} + +@article{Pastorczak_2014, + Author = {Pastorczak, Ewa and Pernal, Katarzyna}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.4866998}, + File = {/Users/loos/Zotero/storage/9ULW7BMS/Pastorczak and Pernal - 2014 - Ensemble density variational methods with self- an.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {18}, + Pages = {18A514}, + Title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4866998}} + +@article{Pittalis_2006, + Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.2338038}, + File = {/Users/loos/Zotero/storage/P4WGHT2E/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {084105}, + Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}} + +@article{Pittalis_2006a, + Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.2338038}, + File = {/Users/loos/Zotero/storage/39BBXFZZ/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {084105}, + Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}} + +@article{Senjean_2015, + Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.92.012518}, + File = {/Users/loos/Zotero/storage/IC928IFM/Senjean et al. - 2015 - Linear interpolation method in ensemble Kohn-Sham .pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = jul, + Number = {1}, + Title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.92.012518}} + +@article{Senjean_2016, + Author = {Senjean, Bruno and Hedeg\aa{}rd, Erik D. and Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1080/00268976.2015.1119902}, + File = {/Users/loos/Zotero/storage/B4S5PIVV/Senjean et al. - 2016 - Combining linear interpolation with extrapolation .pdf}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = apr, + Number = {7-8}, + Pages = {968-981}, + Title = {Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1119902}} + +@article{Senjean_2018, + Author = {Senjean, Bruno and Fromager, Emmanuel}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.98.022513}, + File = {/Users/loos/Zotero/storage/XHIRK2VF/Senjean and Fromager - 2018 - Unified formulation of fundamental and optical gap.pdf}, + Issn = {2469-9926, 2469-9934}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = aug, + Number = {2}, + Title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles}, + Volume = {98}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}} + +@article{Yang_2013a, + Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1063/1.4817183}, + File = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {10}, + Pages = {104114}, + Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}} + +@article{Yang_2014, + Author = {Yang, Zeng-hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevA.90.042501}, + File = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = oct, + Number = {4}, + Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}} + +@article{Yang_2017, + Author = {Yang, Zeng-hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.}, + Date-Added = {2018-09-26 15:58:34 +0200}, + Date-Modified = {2018-09-26 15:58:34 +0200}, + Doi = {10.1103/PhysRevLett.119.033003}, + File = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = jul, + Number = {3}, + Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}}, + Volume = {119}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}} + +@article{Angeli_2001a, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2018-09-26 15:37:03 +0200}, + Date-Modified = {2018-09-26 15:37:03 +0200}, + Doi = {10.1016/S0009-2614(01)01303-3}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = dec, + Number = {3-4}, + Pages = {297-305}, + Shorttitle = {N-Electron Valence State Perturbation Theory}, + Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, + Volume = {350}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}} + +@article{Angeli_2001b, + Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.}, + Date-Added = {2018-09-26 15:37:03 +0200}, + Date-Modified = {2018-09-26 15:37:03 +0200}, + Doi = {10.1063/1.1361246}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {23}, + Pages = {10252-10264}, + Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}} + +@article{Angeli_2002, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2018-09-26 15:37:03 +0200}, + Date-Modified = {2018-09-26 15:37:03 +0200}, + Doi = {10.1063/1.1515317}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {9138-9153}, + Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory}, + Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}} + +@article{Theophilou_1979, + Abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.}, + Author = {Theophilou, A K}, + Date-Added = {2018-09-26 14:35:37 +0200}, + Date-Modified = {2018-09-26 14:35:37 +0200}, + Doi = {10.1088/0022-3719/12/24/013}, + File = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf}, + Issn = {0022-3719}, + Journal = {J. Phys. C}, + Language = {en}, + Month = dec, + Number = {24}, + Pages = {5419-5430}, + Title = {The Energy Density Functional Formalism for Excited States}, + Volume = {12}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}} + +@inbook{Filatov_2015b, + Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.}, + Address = {Cham}, + Author = {Filatov, Michael}, + Booktitle = {Density-{{Functional Methods}} for {{Excited States}}}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:53:40 +0200}, + Doi = {10.1007/128_2015_630}, + Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel}, + File = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf}, + Isbn = {978-3-319-22080-2 978-3-319-22081-9}, + Pages = {97-124}, + Publisher = {{Springer International Publishing}}, + Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}}, + Volume = {368}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}} + +@article{Filatov_2015c, + Author = {Filatov, Michael}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:34:12 +0200}, + Doi = {10.1002/wcms.1209}, + File = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf}, + Issn = {17590876}, + Journal = {WIREs Comput. Mol. Sci.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {146-167}, + Shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method}, + Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}} + +@article{Gross_1988, + Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:34:12 +0200}, + Doi = {10.1103/PhysRevA.37.2809}, + File = {/Users/loos/Zotero/storage/H33LDJJ6/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, + Issn = {0556-2791}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = apr, + Number = {8}, + Pages = {2809-2820}, + Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, + Volume = {37}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}} + +@article{Gross_1988a, + Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:34:12 +0200}, + Doi = {10.1103/PhysRevA.37.2805}, + File = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf}, + Issn = {0556-2791}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = apr, + Number = {8}, + Pages = {2805-2808}, + Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, + Volume = {37}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}} + +@article{Kazaryan_2008, + Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:34:12 +0200}, + Doi = {10.1021/jp8033837}, + File = {/Users/loos/Zotero/storage/Z4NLZBMD/Kazaryan et al. - 2008 - Excitation Energies from Spin-Restricted Ensemble-.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = dec, + Number = {50}, + Pages = {12980-12988}, + Shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}}, + Title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp8033837}} + +@article{Oliveira_1988, + Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.}, + Date-Added = {2018-09-26 14:34:12 +0200}, + Date-Modified = {2018-09-26 14:34:12 +0200}, + Doi = {10.1103/PhysRevA.37.2821}, + File = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, + Issn = {0556-2791}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = apr, + Number = {8}, + Pages = {2821-2833}, + Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom}, + Volume = {37}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}} + +@article{Boggio-Pasqua_2000, + Abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.}, + Author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.}, + Date-Added = {2018-09-26 14:24:04 +0200}, + Date-Modified = {2018-11-29 13:53:35 +0100}, + Doi = {10.1016/S0166-1280(00)00442-5}, + File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf}, + Issn = {01661280}, + Journal = {J. Mol. Struct. THEOCHEM}, + Language = {en}, + Month = oct, + Number = {1-3}, + Pages = {159-167}, + Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C$_2$}} Molecule}, + Volume = {531}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}} + +@article{Manathunga_2016, + Author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\'e, Nicolas and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:18:42 +0200}, + Date-Modified = {2018-11-27 13:36:58 +0100}, + Doi = {10.1021/acs.jctc.5b00945}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = feb, + Number = {2}, + Pages = {839-850}, + Title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}} + +@article{Schapiro_2014, + Author = {Schapiro, Igor and Neese, Frank}, + Date-Added = {2018-09-26 14:18:42 +0200}, + Date-Modified = {2018-09-26 14:18:42 +0200}, + Doi = {10.1016/j.comptc.2014.04.002}, + Issn = {2210271X}, + Journal = {Comput. Theor. Chem.}, + Language = {en}, + Month = jul, + Pages = {84-98}, + Shorttitle = {{{SORCI}} for Photochemical and Thermal Reaction Paths}, + Title = {{{SORCI}} for Photochemical and Thermal Reaction Paths: {{A}} Benchmark Study}, + Volume = {1040-1041}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.comptc.2014.04.002}} + +@article{Tuna_2015, + Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:18:42 +0200}, + Date-Modified = {2018-09-26 14:18:42 +0200}, + Doi = {10.1021/acs.jctc.5b00022}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {5758-5781}, + Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}} + +@article{Gozem_2012, + Abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.}, + Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1021/ct3003139}, + File = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = nov, + Number = {11}, + Pages = {4069-4080}, + Title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}} + +@article{Gozem_2013, + Abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.}, + Author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1021/ct300759z}, + File = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {284-292}, + Shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}}, + Title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}} + +@article{Gozem_2013a, + Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1021/ct400460h}, + File = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = oct, + Number = {10}, + Pages = {4495-4506}, + Title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}} + +@article{Gozem_2014, + Abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.}, + Author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1021/ct500154k}, + File = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {3074-3084}, + Title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}} + +@article{Huix-Rotllant_2010, + Author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1039/c0cp00273a}, + Issn = {1463-9076, 1463-9084}, + Journal = {Phys. Chem. Chem. Phys.}, + Language = {en}, + Number = {39}, + Pages = {12811}, + Title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1039/c0cp00273a}} + +@article{Xu_2013, + Abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.}, + Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, + Date-Added = {2018-09-26 14:14:58 +0200}, + Date-Modified = {2018-09-26 14:14:58 +0200}, + Doi = {10.1021/jz301935x}, + File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf}, + Issn = {1948-7185}, + Journal = {J. Phys. Chem. Lett.}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {253-258}, + Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}} + +@article{Krylov_2001, + Author = {Krylov, Anna I.}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1016/S0009-2614(01)01316-1}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = dec, + Number = {5-6}, + Pages = {522-530}, + Shorttitle = {Spin-Flip Configuration Interaction}, + Title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent}, + Volume = {350}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} + +@article{Minezawa_2009, + Author = {Minezawa, Noriyuki and Gordon, Mark S.}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1021/jp908032x}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = nov, + Number = {46}, + Pages = {12749-12753}, + Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, + Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} + +@article{Minezawa_2009a, + Author = {Minezawa, Noriyuki and Gordon, Mark S.}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1021/jp908032x}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = nov, + Number = {46}, + Pages = {12749-12753}, + Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, + Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} + +@article{Shao_2003, + Author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1063/1.1545679}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {11}, + Pages = {4807-4818}, + Shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory}, + Title = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory: {{Theory}} and Applications to Diradicals}, + Volume = {118}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}} + +@article{Wang_2004, + Author = {Wang, Fan and Ziegler, Tom}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1063/1.1821494}, + Issn = {00219606}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Number = {24}, + Pages = {12191}, + Title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}} + +@article{Wang_2006, + Author = {Wang, Fan and Ziegler, Tom}, + Date-Added = {2018-09-26 13:33:48 +0200}, + Date-Modified = {2018-09-26 13:33:48 +0200}, + Doi = {10.1002/qua.21050}, + Issn = {0020-7608, 1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Number = {12}, + Pages = {2545-2550}, + Title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory}, + Volume = {106}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}} + +@article{Helbig_2011, + Author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.}, + Date-Added = {2018-09-26 12:18:40 +0200}, + Date-Modified = {2018-09-26 12:18:46 +0200}, + Doi = {10.1016/j.chemphys.2011.06.010}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1}, + Pages = {1-10}, + Shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons}, + Title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}} + +@article{Angeli_2010, + Author = {Angeli, Celestino}, + Date-Added = {2018-09-26 12:14:22 +0200}, + Date-Modified = {2018-11-29 13:42:25 +0100}, + Doi = {10.1002/qua.22597}, + Issn = {00207608, 1097461X}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Pages = {2436-2447}, + Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}} + +@article{Catalan_2006, + Author = {Catal\'an, J. and {de Paz}, J. L. G.}, + Date-Added = {2018-09-26 12:14:22 +0200}, + Date-Modified = {2018-09-26 12:14:22 +0200}, + Doi = {10.1063/1.2158992}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {3}, + Pages = {034306}, + Shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes}, + Title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}} + +@article{Cave_1988b, + Author = {Cave, Robert J. and Davidson, Ernest R.}, + Date-Added = {2018-09-26 12:14:22 +0200}, + Date-Modified = {2018-09-26 12:14:22 +0200}, + Doi = {10.1021/j100314a009}, + Issn = {0022-3654, 1541-5740}, + Journal = {J. Phys. Chem.}, + Language = {en}, + Month = feb, + Number = {3}, + Pages = {614-620}, + Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene}, + Volume = {92}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}} + +@article{Lappe_2000, + Author = {Lappe, Jason and Cave, Robert J.}, + Date-Added = {2018-09-26 12:14:22 +0200}, + Date-Modified = {2018-09-26 12:14:22 +0200}, + Doi = {10.1021/jp992518z}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = mar, + Number = {11}, + Pages = {2294-2300}, + Title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp992518z}} + +@article{Wanko_2005, + Author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.}, + Date-Added = {2018-09-26 12:14:22 +0200}, + Date-Modified = {2018-09-26 12:14:22 +0200}, + Doi = {10.1021/jp0463060}, + Issn = {1520-6106, 1520-5207}, + Journal = {J. Phys. Chem. B}, + Language = {en}, + Month = mar, + Number = {8}, + Pages = {3606-3615}, + Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}}, + Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}} + +@article{Delgado_2010, + Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario}, + Date-Added = {2018-09-26 11:31:14 +0200}, + Date-Modified = {2018-09-26 11:31:14 +0200}, + Doi = {10.1039/c003088k}, + Issn = {1359-7345, 1364-548X}, + Journal = {Chem. Comm.}, + Language = {en}, + Number = {27}, + Pages = {4853}, + Shorttitle = {Organic Photovoltaics}, + Title = {Organic Photovoltaics: A Chemical Approach}, + Volume = {46}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}} + +@article{Palczewski_2006, + Author = {Palczewski, Krzysztof}, + Date-Added = {2018-09-26 11:31:14 +0200}, + Date-Modified = {2018-09-26 11:31:14 +0200}, + Doi = {10.1146/annurev.biochem.75.103004.142743}, + Issn = {0066-4154, 1545-4509}, + Journal = {Ann. Rev. Biochem.}, + Language = {en}, + Month = jun, + Number = {1}, + Pages = {743-767}, + Title = {G {{Protein}}\textendash{{Coupled Receptor Rhodopsin}}}, + Volume = {75}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1146/annurev.biochem.75.103004.142743}} + +@article{Zimmerman_2011, + Author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin}, + Date-Added = {2018-09-26 11:31:14 +0200}, + Date-Modified = {2018-09-26 11:31:14 +0200}, + Doi = {10.1021/ja208431r}, + Issn = {0002-7863, 1520-5126}, + Journal = {J. Am. Chem. Soc.}, + Language = {en}, + Month = dec, + Number = {49}, + Pages = {19944-19952}, + Shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}}, + Title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja208431r}} + +@article{Zimmerman_2013, + Author = {Zimmerman, Paul M. and Musgrave, Charles B. and {Head-Gordon}, Martin}, + Date-Added = {2018-09-26 11:31:14 +0200}, + Date-Modified = {2018-09-26 11:31:14 +0200}, + Doi = {10.1021/ar3001734}, + Issn = {0001-4842, 1520-4898}, + Journal = {Acc. Chem. Res.}, + Language = {en}, + Month = jun, + Number = {6}, + Pages = {1339-1347}, + Title = {A {{Correlated Electron View}} of {{Singlet Fission}}}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ar3001734}} + +@article{Hirata_2000, + Author = {Hirata, So and Nooijen, Marcel and Bartlett, Rodney J.}, + Date-Added = {2018-09-26 11:13:23 +0200}, + Date-Modified = {2018-09-26 11:13:23 +0200}, + Doi = {10.1016/S0009-2614(00)00772-7}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = aug, + Number = {3-4}, + Pages = {255-262}, + Title = {High-Order Determinantal Equation-of-Motion Coupled-Cluster Calculations for Electronic Excited States}, + Volume = {326}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(00)00772-7}} + +@article{Christiansen_1998, + Author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen}, + Date-Added = {2018-09-25 23:05:07 +0200}, + Date-Modified = {2018-09-25 23:05:07 +0200}, + Doi = {10.1063/1.475801}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {10}, + Pages = {3987-4001}, + Title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}} + +@article{Hald_2002, + Author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik}, + Date-Added = {2018-09-25 23:03:14 +0200}, + Date-Modified = {2018-11-21 11:00:35 +0100}, + Doi = {10.1063/1.1457431}, + Journal = {J. Chem. Phys.}, + Month = apr, + Number = {14}, + Pages = {5963-5970}, + Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}} + +@article{Puzzarini_2014, + Author = {Puzzarini, Cristina and Penocchio, Emanuele and Biczysko, Malgorzata and Barone, Vincenzo}, + Date-Added = {2018-09-25 22:38:15 +0200}, + Date-Modified = {2018-09-25 22:38:15 +0200}, + Doi = {10.1021/jp503672g}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = aug, + Number = {33}, + Pages = {6648-6656}, + Shorttitle = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}}, + Title = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}: {{Theory Meets Experiment}}}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp503672g}} + +@article{Shu_2017, + Author = {Shu, Yinan and Truhlar, Donald G.}, + Date-Added = {2018-09-25 22:38:15 +0200}, + Date-Modified = {2018-09-25 22:38:15 +0200}, + Doi = {10.1021/jacs.7b06283}, + Issn = {0002-7863, 1520-5126}, + Journal = {J. Am. Chem. Soc.}, + Language = {en}, + Month = oct, + Number = {39}, + Pages = {13770-13778}, + Title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?}, + Volume = {139}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b06283}} + +@article{Sundstrom_2014, + Author = {Sundstrom, Eric J. and {Head-Gordon}, Martin}, + Date-Added = {2018-09-25 22:38:15 +0200}, + Date-Modified = {2018-09-25 22:38:15 +0200}, + Doi = {10.1063/1.4868120}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {11}, + Pages = {114103}, + Title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4868120}} + +@article{Ehara_2011, + Author = {Ehara, Masahiro and Oyagi, Fumito and Abe, Yoko and Fukuda, Ryoichi and Nakatsuji, Hiroshi}, + Date-Added = {2018-09-25 22:04:14 +0200}, + Date-Modified = {2018-09-25 22:04:14 +0200}, + Doi = {10.1063/1.3617233}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {4}, + Pages = {044316}, + Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}} + +@article{Fukuto_2005, + Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.}, + Date-Added = {2018-09-25 22:04:14 +0200}, + Date-Modified = {2018-09-25 22:04:14 +0200}, + Doi = {10.1146/annurev.pharmtox.45.120403.095959}, + Issn = {0362-1642, 1545-4304}, + Journal = {Annu. Rev. Pharmacol. Toxicol.}, + Language = {en}, + Month = feb, + Number = {1}, + Pages = {335-355}, + Shorttitle = {{{NITROXYL}} ({{HNO}})}, + Title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}}, + Volume = {45}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}} + +@article{Luna_1995, + Author = {Luna, Alberto and Merch\'an, Manuela and Ross, Bj\"orn O.}, + Date-Added = {2018-09-25 22:04:14 +0200}, + Date-Modified = {2018-09-25 22:04:14 +0200}, + Doi = {10.1016/0301-0104(95)00092-3}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {3}, + Pages = {437-445}, + Title = {A Theoretical Analysis of the Lowest Excited States in {{HNO}}/{{NOH}} and {{HPO}}/{{POH}}}, + Volume = {196}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(95)00092-3}} + +@article{Miranda_2005, + Author = {Miranda, Katrina M.}, + Date-Added = {2018-09-25 22:04:14 +0200}, + Date-Modified = {2018-09-25 22:04:14 +0200}, + Doi = {10.1016/j.ccr.2004.08.010}, + Issn = {00108545}, + Journal = {Coord. Chem. Rev.}, + Language = {en}, + Month = feb, + Number = {3-4}, + Pages = {433-455}, + Title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology}, + Volume = {249}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}} + +@article{Williams_1975, + Author = {Williams, G.R.}, + Date-Added = {2018-09-25 22:04:14 +0200}, + Date-Modified = {2018-09-25 22:04:14 +0200}, + Doi = {10.1016/0009-2614(75)80039-X}, + Issn = {00092614}, + Journal = {Chem. 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Phys.}, + Pages = {174318}, + Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results}, + Volume = 133, + Year = 2010, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}} + +@article{Strodel_2002, + Author = {Strodel, Paul and Tavan, Paul}, + Date-Added = {2018-09-25 16:40:03 +0200}, + Date-Modified = {2018-09-25 16:40:03 +0200}, + Doi = {10.1063/1.1497678}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. 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Chem.}, + Number = {3}, + Pages = {983--991}, + Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}} + +@article{Dolgov_2004, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2018-09-25 13:50:47 +0200}, + Date-Modified = {2018-09-25 13:51:06 +0200}, + Doi = {10.1002/qua.10745}, + Issn = {1097-461X}, + Journal = {Int. J. 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Phys.}, + Number = {1}, + Pages = {1--12}, + Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Volume = {258}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}} + +@article{Aquilante_2003, + Author = {Aquilante, Francesco and Barone, Vincenzo and Roos, Bj\"orn O.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1625363}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {12323-12334}, + Title = {A Theoretical Investigation of Valence and {{Rydberg}} Electronic States of Acrolein}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1625363}} + +@article{Barca_2018a, + Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/acs.jctc.7b00994}, + File = {/Users/loos/Zotero/storage/TZI6VUVB/Barca et al. - 2018 - Simple Models for Difficult Electronic Excitations.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory. Comput.}, + Language = {en}, + Month = mar, + Number = {3}, + Pages = {1501-1509}, + Title = {Simple {{Models}} for {{Difficult Electronic Excitations}}}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}} + +@article{Barca_2018b, + Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/acs.jctc.7b00963}, + File = {/Users/loos/Zotero/storage/YB83ST3I/Barca et al. - 2018 - Excitation Number Characterizing Multiply Excited.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory. Comput.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {9-13}, + Shorttitle = {Excitation {{Number}}}, + Title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}} + +@article{Boggio-Pasqua_2004, + Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1690756}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {17}, + Pages = {7849-7860}, + Title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}} + +@article{Bomble_2004, + Author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1780159}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {11}, + Pages = {5236-5240}, + Title = {On the Vertical Excitation Energy of Cyclopentadiene}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}} + +@article{Buenker_1968, + Author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1007/BF00528266}, + Issn = {0040-5744, 1432-2234}, + Journal = {Theor. Chem. Acc.}, + Language = {en}, + Number = {3}, + Pages = {183-199}, + Title = {{{CI}} Method for the Study of General Molecular Potentials}, + Volume = {12}, + Year = {1968}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}} + +@article{Cave_2004a, + Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/j.cplett.2004.03.051}, + File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = may, + Number = {1-3}, + Pages = {39-42}, + Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene}, + Volume = {389}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}} + +@article{Daday_2012, + Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/ct300486d}, + File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory. Comput.}, + Language = {en}, + Month = nov, + Number = {11}, + Pages = {4441-4451}, + Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}}, + Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}} + +@article{Dallos_2004, + Author = {Dallos, Michal and Lischka, Hans}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-11-29 13:48:17 +0100}, + Doi = {10.1007/s00214-003-0557-9}, + Issn = {1432-881X, 1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = apr, + Number = {1}, + Pages = {16-26}, + Title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the $1 ^1 B_u$ ({{V}}) State Revisited}, + Volume = {112}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}} + +@article{Dreuw_2003, + Author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1590951}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {6}, + Pages = {2943-2946}, + Title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1590951}} + +@article{Durig_1984, + Author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/0022-2852(84)90182-6}, + Issn = {00222852}, + Journal = {J. Mol. 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Phys.}, + Language = {en}, + Number = {6}, + Pages = {2422}, + Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal}, + Volume = {67}, + Year = {1977}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}} + +@article{Elliott_2011, + Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/j.chemphys.2011.03.020}, + File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1}, + Pages = {110-119}, + Title = {Perspectives on Double-Excitations in {{TDDFT}}}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Feng_2003, + Author = {Feng, Liang and van der Hart, Hugo W}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1088/0953-4075/36/1/101}, + File = {/Users/loos/Zotero/storage/LKYCYUI2/Feng and Hart - 2003 - Two-photon double ionization of He.pdf}, + Issn = {0953-4075}, + Journal = {J. Phys. B}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {L1-L7}, + Title = {Two-Photon Double Ionization of {{He}}}, + Volume = {36}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/36/1/101}} + +@article{Flscher_1994, + Author = {Fulscher, M. P. and Roos, B. 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Struct.}, + Language = {en}, + Month = may, + Number = {2}, + Pages = {171-178}, + Title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal}, + Volume = {12}, + Year = {1972}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}} + +@article{Hashimoto_1996a, + Author = {Hashimoto, T. and Nakano, H. and Hirao, K.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.471286}, + File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = apr, + Number = {16}, + Pages = {6244-6258}, + Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes}, + Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}} + +@article{Hay_1974, + Author = {Hay, P. Jeffrey and Shavitt, Isaiah}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1681456}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = apr, + Number = {7}, + Pages = {2865-2877}, + Title = {{\emph{Ab Initio}} Configuration Interaction Studies of the $\pi$-Electron States of Benzene}, + Volume = {60}, + Year = {1974}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1681456}} + +@article{Hirao_1983, + Author = {Hirao, K.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.445594}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {10}, + Pages = {5000-5010}, + Title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.445594}} + +@article{Hollauer_1991, + Author = {Hollauer, Eduardo and Nascimento, Marco Antonio Chaer}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/0009-2614(91)90381-I}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = jul, + Number = {5}, + Pages = {463-466}, + Title = {A {{CASSCF}} Description of the N$\pi$* Singlet and Triplet Electronic Excited States of the Trans-Glyoxal Molecule}, + Volume = {181}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(91)90381-I}} + +@article{Hsu_2001, + Author = {Hsu, Chao-Ping and Hirata, So and {Head-Gordon}, Martin}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/jp0024367}, + File = {/Users/loos/Zotero/storage/I6XQ5V25/Hsu et al. - 2001 - Excitation Energies from Time-Dependent Density Fu.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = jan, + Number = {2}, + Pages = {451-458}, + Shorttitle = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}}, + Title = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}: {{Butadiene}} to {{Decapentaene}}}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0024367}} + +@article{Innes_1988, + Author = {Innes, K.K. and Ross, I.G. and Moomaw, William R.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/0022-2852(88)90343-8}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = dec, + Number = {2}, + Pages = {492-544}, + Shorttitle = {Electronic States of Azabenzenes and Azanaphthalenes}, + Title = {Electronic States of Azabenzenes and Azanaphthalenes: {{A}} Revised and Extended Critical Review}, + Volume = {132}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(88)90343-8}} + +@article{Luo_1994, + Author = {Luo, Yi and Aagren, Hans and Stafstroem, Sven}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/j100083a007}, + Issn = {0022-3654, 1541-5740}, + Journal = {J. Phys. Chem.}, + Language = {en}, + Month = aug, + Number = {32}, + Pages = {7782-7789}, + Title = {One- and {{Two}}-{{Photon Absorption Spectra}} of {{Short Conjugated Polyenes}}}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100083a007}} + +@article{Mazur_2009, + Author = {Mazur, Grzegorz and W\l{}odarczyk, Rados\l{}aw}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1002/jcc.21102}, + File = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf}, + Issn = {01928651, 1096987X}, + Journal = {J. Comput. Chem.}, + Language = {en}, + Month = apr, + Number = {5}, + Pages = {811-817}, + Title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes}, + Volume = {30}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21102}} + +@article{Mazur_2011, + Author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1002/qua.22876}, + File = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf}, + Issn = {00207608}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Month = mar, + Number = {4}, + Pages = {819-825}, + Title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes}, + Volume = {111}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.22876}} + +@article{McDiarmid_1985, + Author = {McDiarmid, R. and Sablji\'c, A. and Doering, J. P.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.449304}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {5}, + Pages = {2147-2152}, + Title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}} + +@article{McDiarmid_1988, + Author = {McDiarmid, Ruth and Sheybani, Abdol-Hakim}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.455177}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {3}, + Pages = {1255-1261}, + Title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455177}} + +@article{Merchan_1995, + Author = {Merch\'an, Manuela and Roos, Bj\"orn O.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1007/BF01125948}, + Issn = {0040-5744, 1432-2234}, + Journal = {Theor. Chem. Acc.}, + Language = {en}, + Month = oct, + Number = {4}, + Pages = {227-239}, + Title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde}, + Volume = {92}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01125948}} + +@article{Nooijen_1999, + Author = {Nooijen, Marcel}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/S1386-1425(98)00261-3}, + Issn = {13861425}, + Journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}, + Language = {en}, + Month = mar, + Number = {3}, + Pages = {539-559}, + Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes}, + Volume = {55}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}} + +@article{Nooijen_2000, + Author = {Nooijen, Marcel}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1021/jp993983z}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = may, + Number = {19}, + Pages = {4553-4561}, + Shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}}, + Title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}} + +@article{Ostojic_2001, + Author = {Ostoji\'c, Bojana and Domcke, Wolfgang}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/S0301-0104(01)00373-1}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {1-3}, + Pages = {1-10}, + Title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene}, + Volume = {269}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(01)00373-1}} + +@article{Palmer_1991, + Author = {Palmer, Michael H. and Walker, Isobel C.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/0301-0104(91)87143-J}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1-2}, + Pages = {187-200}, + Title = {The Electronic States of the Azines. {{V}}. {{Pyridazine}}, Studied by {{VUV}} Absorption, near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Volume = {157}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(91)87143-J}} + +@article{Palmer_1997, + Author = {Palmer, Michael H. and McNab, Hamish and Reed, David and Pollacchi, Anne and Walker, Isobel C. and Guest, Martyn F. and Siggel, Michele R.F.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/S0301-0104(96)00330-8}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {2-3}, + Pages = {191-211}, + Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by {{VUV}} Absorption, near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Paterson_2006, + Author = {Paterson, Martin J. and Christiansen, Ove and Pawlowski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Salek, Pawel}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-11-06 16:11:15 +0100}, + Doi = {10.1063/1.2163874}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {5}, + Pages = {054322}, + Title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}} + +@article{Rubio_1999, + Author = {Rubio, Mercedes and Roos, Bjorn O.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1080/00268979909482997}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = feb, + Number = {4}, + Pages = {603-615}, + Title = {A Theoretical Study of the Electronic Spectrum of S-Tetrazine}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}} + +@article{Starcke_2006, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Schirmer, Jochen and Dreuw, Andreas}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1016/j.chemphys.2006.07.020}, + File = {/Users/loos/Zotero/storage/63GHMKVQ/Starcke et al. - 2006 - How much double excitation character do the lowest.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {1-3}, + Pages = {39-49}, + Title = {How Much Double Excitation Character Do the Lowest Excited States of Linear Polyenes Have?}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2006.07.020}} + +@article{Tozer_2003, + Author = {Tozer, David J.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.1633756}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {24}, + Pages = {12697-12699}, + Title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1633756}} + +@article{Watts_1996, + Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.}, + Date-Added = {2018-09-25 13:46:34 +0200}, + Date-Modified = {2018-09-25 13:46:34 +0200}, + Doi = {10.1063/1.471988}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {16}, + Pages = {6979-6988}, + Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}} + +@article{Livak_1971, + Author = {Livak, D.T. and Innes, K.K.}, + Date-Added = {2018-09-25 13:45:00 +0200}, + Date-Modified = {2018-09-25 13:45:00 +0200}, + Doi = {10.1016/0022-2852(71)90282-7}, + Issn = {00222852}, + Journal = {J. Mol. Spectrosc.}, + Language = {en}, + Month = jul, + Number = {1}, + Pages = {115-122}, + Title = {A Triplet-Singlet Transition of s-Tetrazine}, + Volume = {39}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(71)90282-7}} + +@article{Mason_1959, + Author = {Mason, S. F.}, + Date-Added = {2018-09-25 13:45:00 +0200}, + Date-Modified = {2018-09-25 13:45:00 +0200}, + Doi = {10.1039/JR9590001263}, + Issn = {0368-1769}, + Journal = {J. Chem. Soc.}, + Language = {en}, + Number = {0}, + Pages = {1263-1268}, + Title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine}, + Volume = {0}, + Year = {1959}, + Bdsk-Url-1 = {https://doi.org/10.1039/JR9590001263}} + +@article{Matos_1987, + Author = {Matos, J. Mauricio O. and Roos, Bj\"orn O. and Malmqvist, Per-\AA{}ke}, + Date-Added = {2018-09-25 13:45:00 +0200}, + Date-Modified = {2018-09-25 13:45:00 +0200}, + Doi = {10.1063/1.452235}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = feb, + Number = {3}, + Pages = {1458-1466}, + Title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452235}} + +@article{Pincellt_1971, + Author = {Pincellt, U. and Cadioli, B. and David, D.J.}, + Date-Added = {2018-09-25 13:45:00 +0200}, + Date-Modified = {2018-09-25 13:45:00 +0200}, + Doi = {10.1016/0022-2860(71)85017-2}, + Issn = {00222860}, + Journal = {J. Mol. Struct.}, + Language = {en}, + Month = jul, + Number = {1-2}, + Pages = {173-176}, + Title = {A Theoretical Study of the Electronic Structure and Conformation of Glyoxal}, + Volume = {9}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(71)85017-2}} + +@article{Weber_1999, + Author = {Weber, Peter and Reimers, Jeffrey R.}, + Date-Added = {2018-09-25 13:45:00 +0200}, + Date-Modified = {2018-09-25 13:45:00 +0200}, + Doi = {10.1021/jp991403s}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = dec, + Number = {48}, + Pages = {9821-9829}, + Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp991403s}} + +@article{Dykstra_1977, + Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1063/1.435214}, + Issn = {00219606}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Number = {6}, + Pages = {2422}, + Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal}, + Volume = {67}, + Year = {1977}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}} + +@article{Garziano_2016, + Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1103/PhysRevLett.117.043601}, + File = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = jul, + Number = {4}, + Title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}}, + Volume = {117}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}} + +@article{Handy_1999, + Author = {Handy, Nicholas C. and Tozer, David J.}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P}, + Issn = {0192-8651, 1096-987X}, + Journal = {J. Comput. Chem.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {106-113}, + Title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory}, + Volume = {20}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}} + +@article{Hashimoto_1996, + Author = {Hashimoto, T. and Nakano, H. and Hirao, K.}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1063/1.471286}, + File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = apr, + Number = {16}, + Pages = {6244-6258}, + Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes}, + Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}} + +@article{Kitao_1987, + Author = {Kitao, O. and Nakatsuji, H.}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1063/1.453297}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {2}, + Pages = {1169-1182}, + Title = {Cluster Expansion of the Wave Function. {{Valence}} and {{Rydberg}} Excitations and Ionizations of Benzene}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.453297}} + +@article{Kitao_1988, + Author = {Kitao, O. and Nakatsuji, H.}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1016/0009-2614(88)87060-X}, + Issn = {00092614}, + Journal = {Chem. Phys. 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Phys.}, + Language = {en}, + Month = sep, + Number = {5}, + Pages = {3345-3350}, + Title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.458815}} + +@article{Lorentzon_1995, + Author = {Lorentzon, Johan and Malmqvist, Per-Ake and Fiilscher, Markus}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-11-06 16:39:04 +0100}, + Doi = {10.1007/BF01113865}, + File = {/Users/loos/Zotero/storage/ZAU7G856/Lorentzon et al. - A CASPT2 study of the valence and lowest Rydberg e.pdf}, + Journal = {Theor. Chim. Acta}, + Language = {en}, + Pages = {91--108}, + Title = {A {{CASPT2}} Study of the Valence and Lowest {{Rydberg}} Electronic States of Benzene and Phenol}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01113865}} + +@article{Mosher_1973, + Author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1063/1.1680030}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {6502-6511}, + Title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact}, + Volume = {59}, + Year = {1973}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}} + +@article{Nakayama_1998, + Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-11-29 13:39:43 +0100}, + Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + Issn = {0020-7608, 1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Language = {en}, + Number = {2}, + Pages = {157-175}, + Shorttitle = {Theoretical Study of The ?}, + Title = {Theoretical Study of the $\pi \rightarrow \pi^*$ Excited States of Linear Polyenes: {{The}} Energy Gap between $1{}^1 B_u^+$ and $2 {}^1 A_g$? 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Phys.}, + Language = {en}, + Month = feb, + Number = {4}, + Pages = {3151-3162}, + Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States}, + Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}} + +@article{Shakeshaft_2007, + Author = {Shakeshaft, Robin}, + Date-Added = {2018-09-25 10:46:52 +0200}, + Date-Modified = {2018-09-25 10:46:52 +0200}, + Doi = {10.1103/PhysRevA.76.063405}, + File = {/Users/loos/Zotero/storage/42RREI7A/Shakeshaft - 2007 - Two-photon single and double ionization of helium.pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. 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Chem.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {1390-1400}, + Title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems}, + Volume = {24}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.10311}} + +@article{Watson_2012, + Author = {Watson, Mark A. and Chan, Garnet Kin-Lic}, + Date-Added = {2018-09-22 08:39:16 +0200}, + Date-Modified = {2018-09-22 08:40:14 +0200}, + Doi = {10.1021/ct300591z}, + Journal = {J. Chem. 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Phys.}, + Language = {en}, + Month = mar, + Number = {5-7}, + Pages = {1039-1051}, + Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}} + +@article{Onida_2002, + Author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel}, + Date-Added = {2018-09-18 21:34:32 +0200}, + Date-Modified = {2018-09-18 21:34:32 +0200}, + Doi = {10.1103/RevModPhys.74.601}, + Issn = {0034-6861, 1539-0756}, + Journal = {Rev. Mod. Phys.}, + Language = {en}, + Month = jun, + Number = {2}, + Pages = {601-659}, + Shorttitle = {Electronic Excitations}, + Title = {Electronic Excitations: Density-Functional versus Many-Body {{Green}}'s-Function Approaches}, + Volume = {74}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.74.601}} + +@article{Tapavicza_2008, + Author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.}, + Date-Added = {2018-09-18 21:34:32 +0200}, + Date-Modified = {2018-09-18 21:34:32 +0200}, + Doi = {10.1063/1.2978380}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {124108}, + Title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2978380}} + +@article{vanFaassen_2002, + Author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.}, + Date-Added = {2018-09-18 21:34:32 +0200}, + Date-Modified = {2018-09-18 21:34:32 +0200}, + Doi = {10.1103/PhysRevLett.88.186401}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = apr, + Number = {18}, + Shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}}, + Title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}}, + Volume = {88}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}} + +@article{Garniron_2018, + Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos}, + Date-Added = {2018-09-13 23:02:21 +0200}, + Date-Modified = {2018-11-06 16:19:05 +0100}, + Doi = {10.1063/1.5044503}, + Journal = {J. Chem. Phys.}, + Pages = {064103}, + Title = {Selected Configuration Interaction Dressed by Perturbation}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}} + +@article{Kallay_2004, + Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, + Date-Added = {2018-09-13 22:59:08 +0200}, + Date-Modified = {2018-09-13 22:59:22 +0200}, + Doi = {http://dx.doi.org/10.1063/1.1805494}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9257-9269}, + Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}} + +@article{Cave_2004, + Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-22 08:40:58 +0200}, + Doi = {10.1016/j.cplett.2004.03.051}, + File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = may, + Number = {1-3}, + Pages = {39-42}, + Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene}, + Volume = {389}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}} + +@article{Filatov_2015, + Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1063/1.4919773}, + File = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {18}, + Pages = {184104}, + Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}} + +@article{Harbach_2014, + Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1063/1.4892418}, + File = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {6}, + Pages = {064113}, + Shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules}, + Title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4892418}} + +@article{Huix-Rotllant_2011, + Author = {{Huix-Rotllant}, Miquel and Ipatov, Andrei and Rubio, Angel and Casida, Mark E.}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-22 08:41:18 +0200}, + Doi = {10.1016/j.chemphys.2011.03.019}, + File = {/Users/loos/Zotero/storage/A4JUV4M4/Huix-Rotllant et al. - 2011 - Assessment of dressed time-dependent density-funct.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1}, + Pages = {120-129}, + Title = {Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.019}} + +@article{Lange_2018, + Author = {Lange, Malte F. and Berkelbach, Timothy C.}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1021/acs.jctc.8b00455}, + File = {/Users/loos/Zotero/storage/AKMRCRNU/Lange and Berkelbach - 2018 - On the Relation between Equation-of-Motion Coupled.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory. Comput.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {4224-4236}, + Title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00455}} + +@article{Maitra_2004, + Author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-22 08:40:46 +0200}, + Doi = {10.1063/1.1651060}, + File = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = apr, + Number = {13}, + Pages = {5932-5937}, + Title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}} + +@inbook{Maitra_2012, + Address = {Berlin, Heidelberg}, + Author = {Maitra, Neepa T.}, + Booktitle = {Fundamentals of Time-Dependent Density Functional Theory}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-26 14:11:32 +0200}, + Doi = {10.1007/978-3-642-23518-4_8}, + Editor = {Marques, Miguel A.L. and Maitra, Neepa T. and Nogueira, Fernando M.S. and Gross, E.K.U. and Rubio, Angel}, + File = {/Users/loos/Zotero/storage/MAFNZHIQ/Maitra - 2012 - Memory History , Initial-State Dependence , and D.pdf}, + Isbn = {978-3-642-23517-7 978-3-642-23518-4}, + Pages = {167-184}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Memory: History , Initial-State Dependence , and Double-Excitations}, + Volume = {837}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1007/978-3-642-23518-4_8}} + +@article{Romaniello_2009a, + Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1063/1.3065669}, + File = {/Users/loos/Zotero/storage/GY4NB6ZY/Romaniello et al. - 2009 - Double excitations in finite systems.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {4}, + Pages = {044108}, + Title = {Double Excitations in Finite Systems}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}} + +@article{Saha_2006, + Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1063/1.2200344}, + File = {/Users/loos/Zotero/storage/AAQ8UJE5/Saha et al. - 2006 - Singly and doubly excited states of butadiene, acr.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jul, + Number = {1}, + Pages = {014316}, + Shorttitle = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal}, + Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: {{Geometries}} and Electronic Spectra}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2200344}} + +@article{Sangalli_2011, + Author = {Sangalli, Davide and Romaniello, Pina and Onida, Giovanni and Marini, Andrea}, + Date-Added = {2018-09-13 14:05:12 +0000}, + Date-Modified = {2018-09-13 14:05:12 +0000}, + Doi = {10.1063/1.3518705}, + File = {/Users/loos/Zotero/storage/9S3XW2FJ/Sangalli et al. - 2011 - Double excitations in correlated systems A many--b.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {3}, + Pages = {034115}, + Shorttitle = {Double Excitations in Correlated Systems}, + Title = {Double Excitations in Correlated Systems: {{A}} Many\textendash{}Body Approach}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3518705}} + +@article{Guareschi_2014, + Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia}, + Date-Added = {2018-06-22 14:16:19 +0000}, + Date-Modified = {2018-06-22 14:16:19 +0000}, + Doi = {10.1021/ct500723s}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {5528-5537}, + Shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}}, + Title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}} + +@article{Guareschi_2016a, + Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia}, + Date-Added = {2018-06-22 14:16:19 +0000}, + Date-Modified = {2018-06-22 14:16:19 +0000}, + Doi = {10.1021/acs.jctc.6b00044}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = apr, + Number = {4}, + Pages = {1674-1683}, + Shorttitle = {Introducing {{QMC}}/{{MMpol}}}, + Title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}} + +@article{Zulfikri_2016, + Author = {Zulfikri, Habiburrahman and Amovilli, Claudio and Filippi, Claudia}, + Date-Added = {2018-06-22 14:16:19 +0000}, + Date-Modified = {2018-06-22 14:16:19 +0000}, + Doi = {10.1021/acs.jctc.5b01077}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = mar, + Number = {3}, + Pages = {1157-1168}, + Title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01077}} + +@article{Blunt_2017, + Author = {Blunt, N. S. and Neuscamman, Eric}, + Date-Added = {2018-05-22 18:38:36 +0000}, + Date-Modified = {2018-05-22 18:38:36 +0000}, + Doi = {10.1063/1.4998197}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {19}, + Pages = {194101}, + Shorttitle = {Charge-Transfer Excited States}, + Title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}} + +@article{Robinson_2017, + Author = {Robinson, Paul J. and Pineda Flores, Sergio D. and Neuscamman, Eric}, + Date-Added = {2018-05-22 18:38:36 +0000}, + Date-Modified = {2018-05-22 18:38:36 +0000}, + Doi = {10.1063/1.5008743}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {16}, + Pages = {164114}, + Title = {Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational {{Monte Carlo}}}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5008743}} + +@article{Shea_2017, + Author = {Shea, Jacqueline A. R. and Neuscamman, Eric}, + Date-Added = {2018-05-22 18:38:36 +0000}, + Date-Modified = {2018-05-22 18:38:36 +0000}, + Doi = {10.1021/acs.jctc.7b00923}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {6078-6088}, + Title = {Size {{Consistent Excited States}} via {{Algorithmic Transformations}} between {{Variational Principles}}}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00923}} + +@article{Zhao_2016, + Author = {Zhao, Luning and Neuscamman, Eric}, + Date-Added = {2018-05-22 18:38:36 +0000}, + Date-Modified = {2018-05-22 18:38:36 +0000}, + Doi = {10.1021/acs.jctc.6b00480}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = aug, + Number = {8}, + Pages = {3719-3726}, + Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}} + +@article{Dash_2018, + Author = {M. Dash and S. Moroni and A. Scemama and C. 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Phys.}, + Language = {en}, + Month = mar, + Number = {11}, + Pages = {114114}, + Title = {Rydberg States with Quantum {{Monte Carlo}}}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}} + +@article{Bouabca_2009, + Author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:08 +0000}, + Doi = {10.1063/1.3086023}, + File = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. 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Phys.}, + Language = {en}, + Month = dec, + Number = {24}, + Pages = {244301}, + Shorttitle = {Ground and Excited Electronic States of Azobenzene}, + Title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}} + +@article{Dupuy_2015, + Author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:08 +0000}, + Doi = {10.1063/1.4922048}, + File = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. 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Lett.}, + Language = {en}, + Month = jan, + Number = {3}, + Pages = {472-475}, + Title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}}, + Volume = {86}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}} + +@article{Guareschi_2013, + Author = {Guareschi, Riccardo and Filippi, Claudia}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1021/ct400876y}, + File = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {5513-5525}, + Title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}} + +@article{Kulahlioglu_2014, + Author = {Kulahlioglu, Adem H. and Rasch, Kevin and Hu, Shuming and Mitas, Lubos}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1016/j.cplett.2013.11.033}, + File = {/Users/loos/Zotero/storage/ZEQVYDYX/Kulahlioglu et al. - 2014 - Density dependence of fixed-node errors in diffusi.pdf}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = jan, + Pages = {170-174}, + Shorttitle = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}}, + Title = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}: {{Triplet}} Pair Correlations}, + Volume = {591}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2013.11.033}} + +@article{Luchow_2007, + Author = {L{\"u}chow, Arne and Scott, Tony C}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1088/0953-4075/40/5/003}, + File = {/Users/loos/Zotero/storage/RK6N4MTW/L{\"u}chow and Scott - 2007 - Nodal structure of Schr{\"o}dinger wavefunction gener.pdf}, + Issn = {0953-4075, 1361-6455}, + Journal = {J. Phys. B At. Mol. Opt. Phys.}, + Language = {en}, + Month = mar, + Number = {5}, + Pages = {851-867}, + Shorttitle = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction}, + Title = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction: General Results and Specific Models}, + Volume = {40}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/40/5/003}} + +@article{Luchow_2007a, + Author = {L{\"u}chow, Arne and Petz, Ren{\'e} and Scott, Tony C.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.2716640}, + File = {/Users/loos/Zotero/storage/JSFYVU6P/L{\"u}chow et al. - 2007 - Direct optimization of nodal hypersurfaces in appr.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = apr, + Number = {14}, + Pages = {144110}, + Title = {Direct Optimization of Nodal Hypersurfaces in Approximate Wave Functions}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2716640}} + +@article{Mitas_2006, + Author = {Mitas, Lubos}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:57:22 +0000}, + Doi = {10.1103/PhysRevLett.96.240402}, + File = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = jun, + Number = {24}, + Pages = {240402}, + Title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}}, + Volume = {96}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}} + +@article{Porter_2001, + Author = {Porter, A. R. and Towler, M. D. and Needs, R. J.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:55:31 +0000}, + Doi = {10.1103/PhysRevB.64.035320}, + File = {/Users/loos/Zotero/storage/JZ25TY65/Porter et al. - 2001 - Excitons in small hydrogenated Si clusters.pdf}, + Issn = {0163-1829, 1095-3795}, + Journal = {Phys. Rev. B}, + Language = {en}, + Month = jun, + Number = {3}, + Pages = {035320}, + Title = {Excitons in Small Hydrogenated {{Si}} Clusters}, + Volume = {64}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.64.035320}} + +@article{Porter_2001a, + Author = {Porter, A. R. and Al-Mushadani, O. K. and Towler, M. D. and Needs, R. J.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.1342765}, + File = {/Users/loos/Zotero/storage/GWNRMT2I/Porter et al. - 2001 - Electronic excited-state wave functions for quantu.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = may, + Number = {18}, + Pages = {7795-7804}, + Shorttitle = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}}, + Title = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}: {{Application}} to Silane and Methane}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1342765}} + +@article{Purwanto_2009, + Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.3077920}, + File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = mar, + Number = {9}, + Pages = {094107}, + Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}}, + Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}} + +@article{Puzder_2002, + Author = {Puzder, Aaron and Williamson, A. J. and Grossman, Jeffrey C. and Galli, Giulia}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:56:06 +0000}, + Doi = {10.1103/PhysRevLett.88.097401}, + File = {/Users/loos/Zotero/storage/IRVFEN7H/Puzder et al. - 2002 - Surface Chemistry of Silicon Nanoclusters.pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = feb, + Number = {9}, + Pages = {097401}, + Title = {Surface {{Chemistry}} of {{Silicon Nanoclusters}}}, + Volume = {88}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.097401}} + +@article{Rasch_2012, + Author = {Rasch, K.M. and Mitas, L.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1016/j.cplett.2012.01.016}, + File = {/Users/loos/Zotero/storage/T9MW3FJE/Rasch and Mitas - 2012 - Impact of electron density on the fixed-node error.pdf}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = mar, + Pages = {59-62}, + Title = {Impact of Electron Density on the Fixed-Node Errors in {{Quantum Monte Carlo}} of Atomic Systems}, + Volume = {528}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2012.01.016}} + +@article{Rasch_2014, + Author = {Rasch, Kevin M. and Hu, Shuming and Mitas, Lubos}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.4862496}, + File = {/Users/loos/Zotero/storage/I5JLCMNZ/Rasch et al. - 2014 - Communication Fixed-node errors in quantum Monte .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jan, + Number = {4}, + Pages = {041102}, + Shorttitle = {Communication}, + Title = {Communication: {{Fixed}}-Node Errors in Quantum {{Monte Carlo}}: {{Interplay}} of Electron Density and Node Nonlinearities}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4862496}} + +@article{Schautz_2004, + Author = {Schautz, Friedemann and Buda, Francesco and Filippi, Claudia}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.1777212}, + File = {/Users/loos/Zotero/storage/5RR2KJFP/Schautz et al. - 2004 - Excitations in photoactive molecules from quantum .pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {5836-5844}, + Title = {Excitations in Photoactive Molecules from Quantum {{Monte Carlo}}}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}} + +@article{Scott_2007, + Author = {Scott, Tony C. and L{\"u}chow, Arne and Bressanini, Dario and Morgan, John D.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:57:01 +0000}, + Doi = {10.1103/PhysRevA.75.060101}, + File = {/Users/loos/Zotero/storage/4YUQ987L/Scott et al. - 2007 - Nodal surfaces of helium atom eigenfunctions.pdf}, + Issn = {1050-2947, 1094-1622}, + Journal = {Phys. Rev. A}, + Language = {en}, + Month = jun, + Number = {6}, + Pages = {060101}, + Title = {Nodal Surfaces of Helium Atom Eigenfunctions}, + Volume = {75}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.75.060101}} + +@article{Tozer_2000, + Author = {Tozer, David J. and Handy, Nicholas C.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1039/a910321j}, + File = {/Users/loos/Zotero/storage/TFJP3V8Z/Tozer and Handy - 2000 - On the determination of excitation energies using .pdf}, + Issn = {14639076, 14639084}, + Journal = {Phys. Chem. Chem. Phys.}, + Language = {en}, + Number = {10}, + Pages = {2117-2121}, + Title = {On the Determination of Excitation Energies Using Density Functional Theory}, + Volume = {2}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1039/a910321j}} + +@article{Williamson_2002, + Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:56:17 +0000}, + Doi = {10.1103/PhysRevLett.89.196803}, + File = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = oct, + Number = {19}, + Pages = {196803}, + Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, + Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, + Volume = {89}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}} + +@article{Williamson_2002a, + Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-19 17:56:26 +0000}, + Doi = {10.1103/PhysRevLett.89.196803}, + File = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf}, + Issn = {0031-9007, 1079-7114}, + Journal = {Phys. Rev. Lett.}, + Language = {en}, + Month = oct, + Number = {19}, + Pages = {196803}, + Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}}, + Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}}, + Volume = {89}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}} + +@article{Woodcock_2002, + Author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1021/jp0212895}, + File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = dec, + Number = {49}, + Pages = {11923-11931}, + Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes}, + Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}} + +@article{Zimmerman_2009, + Author = {Zimmerman, Paul M. and Toulouse, Julien and Zhang, Zhiyong and Musgrave, Charles B. and Umrigar, C. J.}, + Date-Added = {2018-05-10 18:31:08 +0000}, + Date-Modified = {2018-05-10 18:31:09 +0000}, + Doi = {10.1063/1.3220671}, + File = {/Users/loos/Zotero/storage/RAGHIL93/Zimmerman et al. - 2009 - Excited states of methylene from quantum Monte Car.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = sep, + Number = {12}, + Pages = {124103}, + Title = {Excited States of Methylene from Quantum {{Monte Carlo}}}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}} + +@article{Loos_2015, + Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario}, + Date-Added = {2018-05-10 10:20:56 +0000}, + Date-Modified = {2018-05-10 10:20:59 +0000}, + Doi = {10.1063/1.4922159}, + File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {21}, + Pages = {214112}, + Title = {Nodal Surfaces and Interdimensional Degeneracies}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4922159}} + +@article{Scemama_2018a, + Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos}, + Date-Added = {2018-03-18 21:22:26 +0000}, + Date-Modified = {2018-11-29 13:32:58 +0100}, + Doi = {10.1021/acs.jctc.7b01250}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1395}, + Title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}} + +@article{Booth_2009, + Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, + Date-Added = {2017-12-06 12:38:35 +0000}, + Date-Modified = {2017-12-06 12:38:35 +0000}, + Doi = {10.1063/1.3193710}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = aug, + Number = {5}, + Pages = {054106}, + Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, + Title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space}, + Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Urldate = {2017-11-13}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}} + +@article{Zimmerman_2017, + Author = {Zimmerman, Paul M.}, + Date-Added = {2017-12-06 12:34:56 +0000}, + Date-Modified = {2017-12-06 12:34:56 +0000}, + Doi = {10.1063/1.4977727}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {10}, + Pages = {104102}, + Publisher = {AIP Publishing}, + Title = {Incremental full configuration interaction}, + Url = {http://dx.doi.org/10.1063/1.4977727}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}} + +@article{Ohtsuka_2017, + Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya}, + Date-Added = {2017-12-06 12:34:34 +0000}, + Date-Modified = {2017-12-06 12:34:34 +0000}, + Doi = {10.1063/1.4993214}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034102}, + Publisher = {AIP Publishing}, + Title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, + Url = {http://dx.doi.org/10.1063/1.4993214}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}} + +@article{Knowles_2015, + Author = {Knowles, Peter J.}, + Date-Added = {2017-12-06 12:34:03 +0000}, + Date-Modified = {2017-12-06 12:34:03 +0000}, + Doi = {10.1080/00268976.2014.1003621}, + Issn = {1362-3028}, + Journal = {Mol. Phys.}, + Month = {Jan}, + Number = {13-14}, + Pages = {1655--1660}, + Publisher = {Informa UK Limited}, + Title = {Compressive sampling in configuration interaction wavefunctions}, + Url = {http://dx.doi.org/10.1080/00268976.2014.1003621}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}} + +@article{Bytautas_2009, + Author = {Bytautas, Laimutis and Ruedenberg, Klaus}, + Date-Added = {2017-12-06 12:33:53 +0000}, + Date-Modified = {2017-12-06 12:33:53 +0000}, + Doi = {10.1016/j.chemphys.2008.11.021}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1-3}, + Pages = {64--75}, + Publisher = {Elsevier BV}, + Title = {A priori identification of configurational deadwood}, + Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, + Volume = {356}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} + +@article{Abrams_2005, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2017-12-06 12:33:18 +0000}, + Date-Modified = {2017-12-06 12:33:18 +0000}, + Doi = {10.1016/j.cplett.2005.06.107}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Aug}, + Number = {1-3}, + Pages = {121--124}, + Publisher = {Elsevier BV}, + Title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + Volume = {412}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{Buenker_2014, + Author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter}, + Date-Added = {2017-12-06 12:32:49 +0000}, + Date-Modified = {2017-12-06 12:32:49 +0000}, + Doi = {10.1007/s00214-014-1468-7}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html}, + Issn = {1432-881X, 1432-2234}, + Journal = {Theor. Chem. Acc.}, + Language = {en}, + Month = apr, + Number = {4}, + Pages = {1468}, + Title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system}, + Url = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, + Urldate = {2017-11-13}, + Volume = {133}, + Year = {2014}, + Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, + Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}} + +@article{Cimiraglia_1985, + Author = {Cimiraglia, Renzo}, + Date-Added = {2017-12-06 12:32:19 +0000}, + Date-Modified = {2017-12-06 12:32:19 +0000}, + Doi = {10.1063/1.449362}, + File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {4}, + Pages = {1746--1749}, + Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques}, + Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.449362}, + Urldate = {2017-11-14}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}} + +@article{Povill_1992, + Author = {Povill, A. and Rubio, J. and Illas, F.}, + Date-Added = {2017-12-06 12:31:50 +0000}, + Date-Modified = {2018-11-06 16:17:45 +0100}, + Doi = {10.1007/BF01113255}, + File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html}, + Journal = {Theor. Chem. 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Phys.}, + Month = {Feb}, + Number = {8}, + Pages = {084111}, + Publisher = {AIP Publishing}, + Title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions}, + Url = {http://dx.doi.org/10.1063/1.4909554}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4909554}} + +@article{Kannengiesser_2014, + Author = {Kannengie{\ss}er, Raphaela and Klahm, Sebastian and Vinh Lam Nguyen, Ha and L{\"u}chow, Arne and Stahl, Wolfgang}, + Doi = {10.1063/1.4901980}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Nov}, + Number = {20}, + Pages = {204308}, + Publisher = {AIP Publishing}, + Title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide}, + Url = {http://dx.doi.org/10.1063/1.4901980}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4901980}} + +@article{Klahm_2014, + Author = {Klahm, Sebastian and L{\"u}chow, Arne}, + Doi = {10.1016/j.cplett.2014.03.044}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Apr}, + Pages = {7--9}, + Publisher = {Elsevier BV}, + Title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}, + Volume = {600}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}} + +@article{Wagner_2013, + Author = {Wagner, Lucas K.}, + Doi = {10.1002/qua.24526}, + Issn = {0020-7608}, + Journal = {Int. J. Quantum Chem.}, + Month = {Aug}, + Number = {2}, + Pages = {94--101}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials}, + Url = {http://dx.doi.org/10.1002/qua.24526}, + Volume = {114}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}} + +@article{Li_2013, + Author = {Li, Yan-Ni and Wang, Shengguang and Wang, Tao and Gao, Rui and Geng, Chun-Yu and Li, Yong-Wang and Wang, Jianguo and Jiao, Haijun}, + Doi = {10.1002/cphc.201201043}, + Issn = {1439-4235}, + Journal = {ChemPhysChem}, + Month = {Mar}, + Number = {6}, + Pages = {1182--1189}, + Publisher = {Wiley-Blackwell}, + Title = {Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters}, + Url = {http://dx.doi.org/10.1002/cphc.201201043}, + Volume = {14}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201201043}} + +@article{Austin_2012, + Author = {Austin, Brian M. and Zubarev, Dmitry Yu. and Lester, William A.}, + Doi = {10.1021/cr2001564}, + Issn = {1520-6890}, + Journal = {Chem. Rev.}, + Month = {Jan}, + Number = {1}, + Pages = {263--288}, + Publisher = {American Chemical Society (ACS)}, + Title = {Quantum Monte Carlo and Related Approaches}, + Url = {http://dx.doi.org/10.1021/cr2001564}, + Volume = {112}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr2001564}} + +@article{Petz_2011, + Author = {Petz, Ren{\'e} and L{\"u}chow, Arne}, + Doi = {10.1002/cphc.201000942}, + Issn = {1439-4235}, + Journal = {ChemPhysChem}, + Month = {Mar}, + Number = {10}, + Pages = {2031--2034}, + Publisher = {Wiley-Blackwell}, + Title = {Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1002/cphc.201000942}, + Volume = {12}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000942}} + +@article{Luchow_2011, + Author = {L{\"u}chow, Arne}, + Doi = {10.1002/wcms.40}, + Issn = {1759-0876}, + Journal = {WIREs: Comput. Mol. Sci.}, + Month = {Apr}, + Number = {3}, + Pages = {388--402}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo methods}, + Url = {http://dx.doi.org/10.1002/wcms.40}, + Volume = {1}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.40}} + +@article{Wang_2011, + Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang}, + Doi = {10.1088/1674-0068/24/01/1-3}, + Issn = {2327-2244}, + Journal = {Chin. J. Chem. Phys.}, + Month = {Feb}, + Number = {1}, + Pages = {1--3}, + Publisher = {AIP Publishing}, + Title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy}, + Url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}, + Volume = {24}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}} + +@article{Casula_2010, + Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia}, + Doi = {10.1063/1.3380831}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {154113}, + Publisher = {AIP Publishing}, + Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited}, + Url = {http://dx.doi.org/10.1063/1.3380831}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}} + +@article{Nemec_2010, + Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.}, + Doi = {10.1063/1.3288054}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {3}, + Pages = {034111}, + Publisher = {AIP Publishing}, + Title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules}, + Url = {http://dx.doi.org/10.1063/1.3288054}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}} + +@article{Casula_2009, + Author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro}, + Doi = {10.1016/j.cplett.2009.07.005}, + Issn = {0009-2614}, + Journal = {Chem. Phys. 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Phys.}, + Month = {Oct}, + Number = {16}, + Pages = {164115}, + Publisher = {AIP Publishing}, + Title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations}, + Url = {http://dx.doi.org/10.1063/1.2987872}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}} + +@article{Bande_2008, + Author = {Bande, Annika and L{\"u}chow, Arne}, + Doi = {10.1039/b803571g}, + Issn = {1463-9084}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {23}, + Pages = {3371}, + Publisher = {Royal Society of Chemistry (RSC)}, + Title = {Vanadium oxide compounds with quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1039/b803571g}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}} + +@article{Burkatzki_2007, + Author = {Burkatzki, M. and Filippi, C. and Dolg, M.}, + Doi = {10.1063/1.2741534}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {23}, + Pages = {234105}, + Publisher = {AIP Publishing}, + Title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations}, + Url = {http://dx.doi.org/10.1063/1.2741534}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}} + +@article{Clima_2007, + Author = {Clima, Sergiu and Hendrickx, Marc F.A.}, + Doi = {10.1016/j.cplett.2007.01.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Mar}, + Number = {4-6}, + Pages = {341--345}, + Publisher = {Elsevier BV}, + Title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study}, + Url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}, + Volume = {436}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}} + +@article{Toulouse_2007, + Author = {Toulouse, Julien and Umrigar, C. J.}, + Doi = {10.1063/1.2437215}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Feb}, + Number = {8}, + Pages = {084102}, + Publisher = {AIP Publishing}, + Title = {Optimization of quantum Monte Carlo wave functions by energy minimization}, + Url = {http://dx.doi.org/10.1063/1.2437215}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}} + +@article{Wu_2007, + Author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.}, + Doi = {10.1002/jcc.20603}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Month = {Feb}, + Number = {3}, + Pages = {703--714}, + Publisher = {Wiley-Blackwell}, + Title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)}, + Url = {http://dx.doi.org/10.1002/jcc.20603}, + Volume = {28}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}} + +@article{Wagner_2007, + Author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos}, + Doi = {10.1063/1.2428294}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {3}, + Pages = {034105}, + Publisher = {AIP Publishing}, + Title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1063/1.2428294}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}} + +@article{Casula_2006, + Author = {Casula, Michele}, + Doi = {10.1103/physrevb.74.161102}, + Issn = {1550-235X}, + Journal = {Phys. Rev. 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Phys.}, + Month = {Jan}, + Number = {2}, + Pages = {021101}, + Publisher = {AIP Publishing}, + Title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls}, + Url = {http://dx.doi.org/10.1063/1.1846654}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}} + +@article{Takano_2004, + Author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji}, + Doi = {10.1016/j.jms.2004.01.003}, + Issn = {0022-2852}, + Journal = {J. Mol. Spec.}, + Month = {Apr}, + Number = {2}, + Pages = {137--144}, + Publisher = {Elsevier BV}, + Title = {The microwave spectrum of the FeS radical}, + Url = {http://dx.doi.org/10.1016/j.jms.2004.01.003}, + Volume = {224}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}} + +@article{Wagner_2003, + Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos}, + Doi = {10.1016/s0009-2614(03)00128-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. 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Chem.}, + Month = {Sep}, + Pages = {134--140}, + Publisher = {Elsevier BV}, + Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, + Volume = {1116}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} + +@article{Garniron_2017b, + Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, + Date-Modified = {2017-10-07 12:41:01 +0000}, + Doi = {10.1063/1.4992127}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034101}, + Publisher = {AIP Publishing}, + Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory}, + Url = {http://dx.doi.org/10.1063/1.4992127}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Giner_2017a, + Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul}, + Date-Modified = {2017-10-07 12:40:49 +0000}, + Doi = {10.1063/1.4984616}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {22}, + Pages = {224108}, + Publisher = {AIP Publishing}, + Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + Url = {http://dx.doi.org/10.1063/1.4984616}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}} + +@article{Garniron_2017a, + Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony}, + Date-Modified = {2017-10-07 12:40:58 +0000}, + Doi = {10.1063/1.4980034}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {154107}, + Publisher = {AIP Publishing}, + Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster}, + Url = {http://dx.doi.org/10.1063/1.4980034}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} + +@article{Scemama_2016, + Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel}, + Doi = {10.1002/jcc.24382}, + Issn = {0192-8651}, + Journal = {J. Comput. Chem.}, + Month = {Jun}, + Number = {20}, + Pages = {1866--1875}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo with very large multideterminant wavefunctions}, + Url = {http://dx.doi.org/10.1002/jcc.24382}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}} + +@article{Caffarel_2016, + Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, + Doi = {10.1063/1.4947093}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {151103}, + Publisher = {AIP Publishing}, + Title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}, + Url = {http://dx.doi.org/10.1063/1.4947093}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} + +@article{Giner_2016, + Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, + Doi = {10.1063/1.4940781}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Feb}, + Number = {6}, + Pages = {064101}, + Publisher = {AIP Publishing}, + Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, + Url = {http://dx.doi.org/10.1063/1.4940781}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}} + +@article{Giner_2015, + Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + Date-Modified = {2018-11-29 13:46:47 +0100}, + Doi = {10.1063/1.4905528}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {4}, + Pages = {044115}, + Publisher = {AIP Publishing}, + Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F$_2$ using selected configuration interaction trial wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.4905528}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} + +@article{Scemama_2014, + Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.}, + Doi = {10.1063/1.4903985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {24}, + Pages = {244110}, + Publisher = {AIP Publishing}, + Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, + Url = {http://dx.doi.org/10.1063/1.4903985}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}} + +@article{Caffarel_2014, + Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + Date-Modified = {2018-11-29 13:46:20 +0100}, + Doi = {10.1021/ct5004252}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Dec}, + Number = {12}, + Pages = {5286--5296}, + Publisher = {American Chemical Society (ACS)}, + Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule}, + Url = {http://dx.doi.org/10.1021/ct5004252}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} + +@article{Giner_2013, + Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, + Doi = {10.1139/cjc-2013-0017}, + Issn = {1480-3291}, + Journal = {Can. J. Chem.}, + Month = {Sep}, + Number = {9}, + Pages = {879--885}, + Publisher = {Canadian Science Publishing}, + Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, + Url = {http://dx.doi.org/10.1139/cjc-2013-0017}, + Volume = {91}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} + +@article{Scemama_2013, + Author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William}, + Doi = {10.1002/jcc.23216}, + Issn = {0192-8651}, + Journal = {J. Comput. Chem.}, + Month = {Jan}, + Number = {11}, + Pages = {938--951}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond}, + Url = {http://dx.doi.org/10.1002/jcc.23216}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23216}} + +@article{Scemama_2011, + Author = {Scemama, Anthony and Caffarel, Michel and Chaudret, Robin and Piquemal, Jean-Philip}, + Doi = {10.1021/ct1005938}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {3}, + Pages = {618--624}, + Publisher = {American Chemical Society (ACS)}, + Title = {Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation}, + Url = {http://dx.doi.org/10.1021/ct1005938}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct1005938}} + +@article{Caffarel_2009, + Author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + Doi = {10.1007/s00214-009-0713-y}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Dec}, + Number = {3-4}, + Pages = {275--287}, + Publisher = {Springer Nature}, + Title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry}, + Url = {http://dx.doi.org/10.1007/s00214-009-0713-y}, + Volume = {126}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}} + +@article{Berge_s_2008, + Author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof}, + Doi = {10.1021/jp711944v}, + Issn = {1520-5215}, + Journal = {J. Phys. Chem. 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Theory Comput.}, + Month = {nov}, + Number = {11}, + Pages = {5468--5478}, + Publisher = {American Chemical Society ({ACS})}, + Title = {Cheap and Near Exact {CASSCF} with Large Active Spaces}, + Url = {https://doi.org/10.1021%2Facs.jctc.7b00900}, + Volume = {13}, + Year = 2017, + Bdsk-Url-1 = {https://doi.org/10.1021%2Facs.jctc.7b00900}, + Bdsk-Url-2 = {https://doi.org/10.1021/acs.jctc.7b00900}} diff --git a/QUEST2/QUEST2.tex b/QUEST2/QUEST2.tex new file mode 100644 index 0000000..22d392e --- /dev/null +++ b/QUEST2/QUEST2.tex @@ -0,0 +1,918 @@ +\documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,soul} +\usepackage[version=4]{mhchem} +\usepackage{natbib} +\bibliographystyle{achemso} +\AtBeginDocument{\nocite{achemso-control}} +%%%%%%%%%%%%%%%%%%%% +% Pour barrer du texte: +\usepackage[normalem]{ulem} +\usepackage{soul} +%%%%%%%%%%%%%%%%%%%% + +\usepackage{mathpazo,libertine} +\usepackage[normalem]{ulem} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{RGB}{0, 180, 0} +\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}} + +\usepackage{hyperref} +\hypersetup{ + colorlinks=true, + linkcolor=blue, + filecolor=blue, + urlcolor=blue, + citecolor=blue +} + +\newcommand{\cdash}{\multicolumn{1}{c}{---}} +\newcommand{\mc}{\multicolumn} +\newcommand{\fnm}{\footnotemark} +\newcommand{\fnt}{\footnotetext} +\newcommand{\mcc}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\mr}{\multirow} +\newcommand{\SI}{\textcolor{blue}{supporting information}} + +% energies +\newcommand{\EHF}{E_\text{HF}} +\newcommand{\Ec}{E_\text{c}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EsCI}{E_\text{sCI}} +\newcommand{\EDMC}{E_\text{DMC}} +\newcommand{\EexFCI}{E_\text{exFCI}} +\newcommand{\EexDMC}{E_\text{exDMC}} + +\newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} +\renewcommand{\tr}[2]{$(#1)\rightarrow(#2)$} + +% units +\newcommand{\IneV}[1]{#1~eV} +\newcommand{\InAU}[1]{#1~a.u.} +\newcommand{\InAA}[1]{#1~\AA} + +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} +\newcommand{\piCC}{\pi_{\ce{CC}}} +\newcommand{\pisCC}{\pi_{\ce{CC}}^\star} +\newcommand{\piCO}{\pi_{\ce{CO}}} +\newcommand{\pisCO}{\pi_{\ce{CO}}^\star} +\newcommand{\siCC}{\si_{\ce{CC}}} +\newcommand{\sisCC}{\si_{\ce{CC}}^\star} +\newcommand{\siCO}{\si_{\ce{CO}}} +\newcommand{\sisCO}{\si_{\ce{CO}}^\star} + +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} +\newcommand{\CEISAM}{Laboratoire CEISAM (UMR 6230), CNRS, Universit\'e de Nantes, Nantes, France} + +\begin{document} + +\title{Reference Energies for Double Excitations} + +\author{Pierre-Fran\c{c}ois Loos} +\email[Corresponding author: ]{loos@irsamc.ups-tlse.fr} +\affiliation{\LCPQ} +\author{Martial Boggio-Pasqua} +\affiliation{\LCPQ} +\author{Anthony Scemama} +\affiliation{\LCPQ} +\author{Michel Caffarel} +\affiliation{\LCPQ} +\author{Denis Jacquemin} +\affiliation{\CEISAM} + +\begin{abstract} +Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC). +In addition, these states are typical experimentally ``dark'' making their detection in photo-absorption spectra very challenging. +Nonetheless, they play a key role in the faithful description of many physical, chemical, and biological processes. +In the present work, we provide accurate reference excitation energies for transitions involving a substantial amount of double excitation using a series of increasingly large diffuse-containing atomic basis sets. +Our set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). +Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2 and NEVPT2) calculations are performed in order to obtain reliable estimates of the vertical transition energies. +In addition, coupled cluster approaches including at least contributions from iterative triples (such as CC3, CCSDT, CCSDTQ, and CCSDTQP) are assessed. +Our results clearly evidence that the error in CC methods is intimately related to the amount of double excitation character of the transition. +For ``pure'' double excitations (i.e.~for transitions which do not mix with single excitations), the error in CC3 can easily reach \IneV{$1$}, while it goes down to few tenths of an eV for more common transitions (like in \emph{trans}-butadiene) involving a significant amount of singles. +As expected, CC approaches including quadruples yield highly accurate results for any type of transitions. +The quality of the excitation energies obtained with multiconfigurational methods is harder to predict. +We have found that the overall accuracy of these methods is highly dependent of both the system and the selected active space. +The inclusion of the $\si$ and $\sis$ orbitals in the active space, even for transitions involving mostly $\pi$ and $\pis$ orbitals, is mandatory in order to reach high accuracy. +A theoretical best estimate (TBE) is reported for each transition. +We believe that these reference data will be valuable for future methodological developments aiming at accurately describing double excitations. +\\ +\begin{center} + \includegraphics[width=0.4\linewidth]{TOC} + \\ + \bf TOC graphical abstract +\end{center} +\end{abstract} + +\maketitle + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{ +Introduction +\label{sec:intro} +} +%%%%%%%%%%%%%%%%%%%%%%%% + +Within the theoretical and computational quantum chemistry community, the term \textit{``double excitation''} commonly refers to a state whose configuration interaction (CI) or coupled cluster (CC) expansion includes \textit{significant} coefficients or amplitudes associated to doubly-excited Slater determinants, i.e., determinants in which two electrons have been promoted from occupied to virtual orbitals of the chosen \textit{reference} determinant. +Obviously, this definition is fairly ambiguous as it is highly dependent on the actual reference Slater determinant, and on the magnitude associated with the term ``\textit{significant}''. +Moreover, such a picture of placing electrons in orbitals only really applies to one-electron theories, e.g., Hartree-Fock \cite{SzaboBook} or Kohn-Sham. \cite{ParrBook} +In contrast, in a many-electron picture, an excited state is a linear combination of Slater determinants usually built from an intricate mixture of single, double and higher excitations. +In other words, the definition of a double excitation remains fuzzy, and this has led to controversies regarding the nature of the 2\,\ex{1}{A}{1g}{} and 1\,\ex{1}{E}{2g}{} excited states of butadiene \cite{Shu_2017,Barca_2018a,Barca_2018b} and benzene, \cite{Barca_2018a,Barca_2018b} respectively, to mention two well-known examples. +Although these two states have been classified as doubly-excited states in the past, Barca et al.~have argued that they can be seen as singly-excited states if one allows sufficient orbital relaxation in the excited state. \cite{Barca_2018a,Barca_2018b} +Nonetheless, in the \alert{remainder} of this paper, we will follow one of the common definition and define a double excitation as an excited state with a significant amount of double excitation character in the multideterminant expansion. + +Double excitations do play a significant role in the proper description of several key physical, chemical and biological processes, e.g., in photovoltaic devices, \cite{Delgado_2010} in the photophysics of vision, \cite{Palczewski_2006} and in photochemistry in general \cite{Bernardi_1990,Bernardi_1996,Boggio-Pasqua_2007,Klessinger_1995,Olivucci_2010,Robb_2007,VanderLugt_1969} involving ubiquitous conical intersections. \cite{Levine_2006} +The second example is intimately linked to the correct location of the excited states of polyenes, \cite{Serrano-Andres_1993,Cave_1988b,Lappe_2000,Boggio-Pasqua_2004,Maitra_2004,Cave_2004,Wanko_2005,Starcke_2006,Catalan_2006,Mazur_2009,Angeli_2010,Mazur_2011,Huix-Rotllant_2011} +that are closely related to rhodopsin which is involved in visual phototransduction. \cite{Gozem_2012,Gozem_2013,Gozem_2013a,Gozem_2014,Huix-Rotllant_2010,Xu_2013,Schapiro_2014,Tuna_2015,Manathunga_2016} +Though doubly-excited states do not appear directly in photo-absorption spectra, these dark states strongly mix with the bright singly-excited states leading to the formation of satellite peaks. \cite{Helbig_2011,Elliott_2011} + +From a theoretical point of view, double excitations are notoriously difficult to model using conventional single-reference methods. \cite{Sundstrom_2014} +For example, the adiabatic approximation of time-dependent density-functional theory (TD-DFT) \cite{Casida} yields reliable excitation spectra with great efficiency in many cases. +Nevertheless, fundamental deficiencies in TD-DFT have been reported for the computation of extended conjugated systems, \cite{Woodcock_2002,Tozer_2003} charge-transfer states, \cite{Tozer_1999,Dreuw_2003,Sobolewski_2003,Dreuw_2004} Rydberg states,\cite{Tozer_1998,Tozer_2000,Casida_1998,Casida_2000,Tozer_2003} conical intersections, \cite{Tapavicza_2008,Levine_2006} and, more importantly here, for states with double excitation character. \cite{Levine_2006,Tozer_2000,Elliott_2011,Loos_2018} +Although, using range-separated hybrids \cite{Tawada_2004,Yanai_2004} provides an effective solution to the first three cases, one must go beyond the ubiquitous adiabatic approximation to capture the latter two. \alert{(However, this is only true for some types of charge-transfer excitations, as recently discussed by Maitra. \cite{Maitra_2017})} +One possible solution is provided by spin-flip TD-DFT which describes double excitations as single excitations from the lowest triplet state. \cite{Huix-Rotllant_2010,Krylov_2001,Shao_2003,Wang_2004,Wang_2006,Minezawa_2009} +However, major limitations pertain. \cite{Huix-Rotllant_2010} In order to go beyond the adiabatic approximation, a dressed TD-DFT approach has been proposed by Maitra and coworkers \cite{Maitra_2004,Cave_2004} (see also Refs.~\onlinecite{Mazur_2009,Mazur_2011,Huix-Rotllant_2011,Elliott_2011,Maitra_2012}). +In this approach the exchange-correlation kernel is made frequency dependent, \cite{Romaniello_2009a,Sangalli_2011} which allows to treat doubly-excited states. +Albeit far from being a mature black-box approach, ensemble DFT \cite{Theophilou_1979,Gross_1988,Gross_1988a,Oliveira_1988} is another viable alternative currently under active development. \cite{Kazaryan_2008,Filatov_2015,Senjean_2015,Filatov_2015b,Filatov_2015c,Deur_2017,Gould_2018,Sagredo_2018} + +As shown by Watson and Chan, \cite{Watson_2012} one can also rely on high-level truncation of the equation-of-motion (EOM) formalism of CC theory in order to capture double excitations. \cite{Hirata_2000,Sundstrom_2014} +However, in order to provide a satisfactory level of correlation for a doubly-excited state, one must, at least, introduce contributions from the triple excitations in the CC expansion. +In practice, this is often difficult as the scalings of CC3, \cite{Christiansen_1995b,Koch_1997} CCSDT, \cite{Noga_1987} and CCSDTQ \cite{Kucharski_1991} are $N^7$, $N^8$ and $N^{10}$, respectively (where $N$ is the number of basis functions), obviously limiting the applicability of +this strategy to small molecules. + +Multiconfigurational methods constitute a more natural class of methods to properly treat double excitations. +Amongst these approaches, one finds complete active space self-consistent field (CASSCF), \cite{Roos} its second-order perturbation-corrected variant (CASPT2), \cite{Andersson_1990} as well as the second-order $n$-electron valence state perturbation theory (NEVPT2). \cite{Angeli_2001a, Angeli_2001b, Angeli_2002} +However, the exponential scaling of such methods with the number of active electrons and orbitals also limits their application to small active spaces in their traditional implementation, although using sCI as an active-space solver allows to target much larger active spaces. \cite{Smith_2017} + + +Alternatively to CC and multiconfigurational methods, one can also compute transition energies for both singly- and doubly-excited states using selected configuration interaction (sCI) methods +\cite{Bender_1969,Whitten_1969,Huron_1973,Evangelisti_1983, Cimiraglia_1985, Cimiraglia_1987, Illas_1988, Povill_1992} which have recently demonstrated their ability to reach near full CI (FCI) quality energies for small molecules. +\cite{Abrams_2005,Bunge_2006,Bytautas_2009,Giner_2013,Caffarel_2014,Giner_2015,Garniron_2017b,Caffarel_2016,Holmes_2016,Sharma_2017,Holmes_2017,Chien_2018,Scemama_2018a,Scemama_2018b,Loos_2018,Garniron_2018,Evangelista_2014,Schriber_2016,Tubman_2016,Liu_2016,Per_2017,Ohtsuka_2017,Zimmerman_2017} +The idea behind such methods is to avoid the exponential increase of the size of the CI expansion by retaining the most energetically relevant determinants only, thanks to the use of a second-order energetic criterion to select perturbatively +determinants in the FCI space. \cite{Giner_2013,Giner_2015,Caffarel_2016,Scemama_2018a,Scemama_2018b,Garniron_2018,Sharma_2017,Blunt_2018} + +By systematically increasing the order of the CC expansion, the number of determinants in the sCI expansion as well as the size of the one-electron basis set, some of us have recently defined a reference series of more than 100 very +accurate vertical transition energies in 18 small compounds. \cite{Loos_2018} However, this set is constituted almost exclusively of single excitations. Here, we report accurate reference excitation energies for double excitations obtained +with both sCI and multiconfigurational methods for a significant number of small- and medium-size molecules using various diffuse-containing basis sets. Moreover, the accuracy obtained with several coupled cluster approaches including, +at least, triple excitations are assessed. We believe that these reference data are particularly valuable for future developments of methods aiming at accurately describing double excitations. + +This manuscript is organized as follows. Computational details are reported in Sec.~\ref{sec:comp} for EOM-CC (Sec.~\ref{sec:CC}), multiconfigurational (Sec.~\ref{sec:CAS}) and sCI (Sec.~\ref{sec:sCI}) methods. +In Section \ref{sec:res}, we discuss our results for each compound and report a list of theoretical best estimates (TBEs) for each transition. +We further discuss the overall performance of the different methods and draw our conclusions in Sec.~\ref{sec:ccl}. + +%%% FIG 1 %%% +\begin{figure} + \includegraphics[width=\linewidth]{fig1} + \caption{ + Structure of the various molecules considered in the present set. + \label{fig:mol} + } +\end{figure} + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{ +Computational details +\label{sec:comp} +} +%%%%%%%%%%%%%%%%%%%%%%%% + +All geometries used in the present study are available in {\SI}. They have been obtained at the CC3/aug-cc-pVTZ level (except for hexatriene where the geometry has been optimized at the CCSD(T)/aug-cc-pVTZ level) +without applying the frozen core approximation following the same protocol as in earlier works where additional details can be found. \cite{Budzak_2017,Loos_2018} These geometry optimizations were performed with +DALTON \cite{dalton} or CFOUR. \cite{cfour} +The so-called $\%T_1$ metric giving the percentage of single excitation calculated at the CC3 level in DALTON is employed to characterize the various states. +For all calculations, we use the well-known Pople's 6-31+G(d) \alert{(in its ``5D'' spherical version as implemented by default in MOLPRO and DALTON)} \cite{Francl_1982} and Dunning's aug-cc-pVXZ (X $=$ D, T and Q) \cite{Dunning_1989} atomic basis sets. +In the following, we employ the AVXZ shorthand notations for Dunning's basis sets. + +%--------------------------------------------- +\subsection{ +Coupled cluster calculations +\label{sec:CC} +} +%--------------------------------------------- + +Unless otherwise stated, the CC transition energies \cite{Kallay_2004} were computed in the frozen-core approximation. +Globally, we used DALTON \cite{dalton} to perform the CC3 calculations, \cite{Christiansen_1995b,Koch_1997} CFOUR \cite{cfour} for the CCSDT \cite{Noga_1987} calculations, and MRCC \cite{mrcc} for CCSDT, \cite{Noga_1987} CCSDTQ, \cite{Kucharski_1991} (and higher) calculations. +Because CFOUR and MRCC rely on different algorithms to locate excited states, we have interchangeably used these two softwares for the CCSDT calculations depending on the targeted transition. +Default program setting were generally applied, and when modified they have been tightened. +Note that transition energies are identical in the EOM and linear response (LR) CC formalisms. +Consequently, for the sake of brevity, we do not specify the EOM and LR terms in the remaining of this study. +The total energies of all CC calculations are available in {\SI}. + +%--------------------------------------------- +\subsection{ +Multiconfigurational calculations +\label{sec:CAS} +} +%--------------------------------------------- + +State-averaged (SA) CASSCF and CASPT2 \cite{Roos, Andersson_1990} have been performed with MOLPRO \alert{(RS2 contraction level)}. \cite{molpro} +Concerning the NEVPT2 calculations, the partially-contracted (PC) and strongly-contracted (SC) variants have been systematically tested. \cite{Angeli_2001a, Angeli_2001b, Angeli_2002} +From a strict theoretical point of view, we point out that PC-NEVPT2 is supposed to be more accurate than SC-NEVPT2 given that it has a larger number of perturbers and greater flexibility. +Additional information and technical details about the CASSCF (as well as CASSCF excitation energies), CASPT2 and NEVPT2 calculations can be found in {\SI}. +When there is a strong mixing between states with same spin and spatial symmetries, we have also performed calculations with multi-state (MS) CASPT2 \alert{(MS-MR formalism)}, \cite{Finley_1998} and its extended variant (XMS-CASPT2). \cite{Shiozaki_2011} +Unless otherwise stated, all CASPT2 calculations have been performed with level shift and IPEA parameters set to the standard values of $0.3$ and \InAU{$0.25$}, respectively. + +%--------------------------------------------- +\subsection{ +Selected configuration interaction calculations +\label{sec:sCI} +} +%--------------------------------------------- + +The sCI calculations reported here employ the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) \cite{Huron_1973, Evangelisti_1983, Giner_2013} algorithm. +We refer the interested reader to Refs.~\onlinecite{Caffarel_2016b, Scemama_2018a, Scemama_2018b, Garniron_2018, Loos_2018} for more details about sCI methods, and the CIPSI algorithm in particular. + +In order to treat the electronic states on equal footing, a common set of determinants is selected for the ground state and excited states. +These calculations can then be classified as ``state-averaged'' sCI. Moreover, to speed up convergence to the FCI limit, a common set of natural orbitals issued from a preliminary sCI calculation is employed. +For the largest systems, few iterations might be required to obtain a well-behaved convergence of the excitation energies with respect to the number of determinants. +For a given atomic basis set, we estimate the FCI limit by linearly extrapolating the sCI energy $\EsCI$ as a function of the second-order perturbative correction $\EPT$ which is an estimate of the truncation error in the sCI algorithm, i.e., $\EPT \approx \EFCI - \EsCI$. +When $\EPT = 0$, the FCI limit has effectively been reached. +To provide an estimate of the extrapolation error, we report the energy difference between the excitation energies obtained with two- and three-point linear fits. +It is, however, a rough estimate as there is no univocal method to quantitatively measure the extrapolation error. +This extrapolation procedure has nevertheless been shown to be robust, even for challenging chemical situations. \cite{Holmes_2017, Sharma_2017, Scemama_2018a, Scemama_2018b, Chien_2018, Garniron_2018, Loos_2018} +In the following, these extrapolated sCI results are labeled exFCI. +Here, $\EPT$ has been efficiently evaluated with a recently proposed hybrid stochastic-deterministic algorithm. \cite{Garniron_2017b} +Note that we do not report error bars associated with $\EPT$ because the statistical errors originating from this algorithm are orders of magnitude smaller than the extrapolation errors. + +All the sCI calculations have been performed in the frozen core approximation with the electronic structure software QUANTUM PACKAGE, developed in Toulouse and freely available. \cite{QP} +For the largest molecules considered here, our sCI wave functions contain up to $2 \times 10^8$ determinants which corresponds to an increase of two orders of magnitude compared to our previous study. \cite{Loos_2018} +Additional information about the sCI wave functions, excitations energies as well as their extrapolated values can be found in {\SI}. + +%%% TABLE 1 %%% + \begin{squeezetable} + \begin{longtable*}{lllddddc} + \caption{ + \label{tab:2Ex} + Vertical transition energies (in eV) for excited states with significant double excitation character in various molecules obtained with various methods and basis sets. + $\%T_1$ is the percentage of single excitation calculated at the CC3 level. + For exFCI, an estimate of the extrapolation error is reported in parenthesis (not a statistical error bar, see text for details). + Values from the literature are provided when available \alert{together with their respective reference and level of theory as footnote.}} + \\ + \hline\hline + Molecule & Transition & Method & \mc{4}{c}{Basis set} & \mcc{Lit.} \\ + \cline{4-7} + & & &\mcc{6-31+G(d)}& \mcc{AVDZ}& \mcc{AVTZ}& \mcc{AVQZ} \\ + \hline + \endfirsthead + \hline\hline + Molecule & Transition & Method & \mc{4}{c}{Basis set} & \mcc{Lit.} \\ + \cline{4-7} + & & &\mcc{6-31+G(d)}& \mcc{AVDZ}& \mcc{AVTZ}& \mcc{AVQZ} \\ + \hline + \endhead + \hline \multicolumn{8}{r}{{Continued on next page}} \\ + \endfoot + \hline\hline + \multicolumn{8}{l}{$^a$Reference \onlinecite{Saha_2006}: SAC-CI results using $[4s2p1d/2s] + [2s2p2d]$ basis.} + \\ + \multicolumn{8}{l}{$^b$Reference \onlinecite{Christiansen_1996}: CC3 results using ANO1 basis (see footnote of Table V in Ref.~\onlinecite{Christiansen_1996} for more details about the basis set).} + \\ + \multicolumn{8}{l}{$^c$Reference \onlinecite{Barca_2018b}: Maximum overlap method (MOM) calculations at the BLYP/cc-pVTZ level.} + \\ + \multicolumn{8}{l}{$^d$Reference \onlinecite{Galvez_2002}: Multideterminant explicitly-correlated calculations with 17 variational nonlinear parameters in the correlation factor.} + \\ + \multicolumn{8}{l}{$^e$Reference \onlinecite{Dallos_2004}:RCA3-F/MR-CISD+Q results with aug'-cc-pVTZ.} + \\ + \multicolumn{8}{l}{$^f$Reference \onlinecite{Watson_2012}: Incremental EOM-CC procedure (up to EOM-CCSDTQ) with CBS extrapolation.} + \\ + \multicolumn{8}{l}{$^g$Reference \onlinecite{Chien_2018}: Heat-bath CI results using AVDZ basis.} + \\ + \multicolumn{8}{l}{$^h$Reference \onlinecite{Boschen_2014}: CEEIS extrapolation procedure (up to sextuple excitations) with CBS extrapolation.} + \\ + \multicolumn{8}{l}{$^i$Reference \onlinecite{Holmes_2017}: Heat-bath CI results cc-pV5Z basis.} + \\ + \multicolumn{8}{l}{$^j$Reference \onlinecite{Barbatti_2004}: MRCISD+Q/SA3-CAS(2,2) results with AVDZ.} + \\ + \multicolumn{8}{l}{$^k$Reference \onlinecite{Saha_2006}: SAC-CI results using $[4s2p1d/2s] + [2s2p2d]+ [2s2p]$ basis.} + \\ + \multicolumn{8}{l}{$^l$Reference \onlinecite{Loos_2018}: exFCI/AVTZ data corrected with the difference between CC3/AVQZ and exFCI/AVTZ values.} + \\ + \multicolumn{8}{l}{$^m$Reference \onlinecite{Angeli_2009}: State-specific PC-NEVPT2 results using ANO basis.} + \\ + \multicolumn{8}{l}{$^n$Reference \onlinecite{Silva-Junior_2010c}: SA-CASSCF/MS-CASPT2 results using AVTZ basis.} + \\ + \multicolumn{8}{l}{$^o$Reference \onlinecite{Schreiber_2008}: SA-CASSCF/MS-CASPT2 results using TZVP basis.} + \endlastfoot + Acrolein & 1\,\ex{1}{A}{}{'} $\ra$ 3\,\ex{1}{A}{}{'} + & exFCI & 8.00(3) & & & & 8.16$^a$ \\ + & \tr{\pi,\pi}{\pis,\pis} + & CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\ + & & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\ + & & MS-CASPT2 & 8.36 & 8.30 & 8.28 & 8.30 & \\ + & & XMS-CASPT2 & 8.18 & 8.12 & 8.07 & 8.07 & \\ + & & PC-NEVPT2 & 7.91 & 7.93 & 7.85 & 7.84 & \\ + & & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\ + \\ + Benzene & 1\,\ex{1}{A}{1g}{} $\ra$ 1\,\ex{1}{E}{2g}{} + & exFCI & 8.40(3) & & & & 8.41$^b$ \\ + & \tr{\pi,\pi}{\pis,\pis} + & CCSDT & 8.42 & 8.38 & & & \\ + & & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\ + & & CASPT2 & 8.43 & 8.40 & 8.34 & 8.34 & \\ + & & PC-NEVPT2 & 8.58 & 8.56 & 8.51 & 8.52 & \\ + & & SC-NEVPT2 & 8.62 & 8.61 & 8.56 & 8.56 & \\ + \\ + & 1\,\ex{1}{A}{1g}{} $\ra$ 2\,\ex{1}{A}{1g}{} + & CASPT2 & 10.54 & 10.38 & 10.28 & 10.27 & 10.20$^c$ \\ + & \tr{\pi,\pi}{\pis,\pis} + & MS-CASPT2 & 11.08 & 11.00 & 10.96 & 10.97 & \\ + & & XMS-CASPT2 & 10.77 & 10.64 & 10.55 & 10.54 & \\ + & & PC-NEVPT2 & 10.35 & 10.18 & 10.00 & & \\ + & & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\ + \\ + Beryllium & 1\,\ex{1}{S}{}{} $\ra$ 1\,\ex{1}{D}{}{} + & exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\ + & \tr{2s,2s}{2p,2p} + & CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\ + & & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\ + & & CC3($\%T_1$)& 8.04(2\%) & 7.23(29\%) & 7.17(32\%) & 7.12(34\%) & \\ + & & CASPT2 & 8.02 & 7.21 & 7.12 & 7.10 & \\ + & & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\ + \\ + Butadiene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} + & exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\ + & \tr{\pi,\pi}{\pi,\pi} + & CCSDT & 6.63 & 6.59 & & & \\ + & & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\ + & & CASPT2 & 6.80 & 6.78 & 6.74 & 6.75 & \\ + & & PC-NEVPT2 & 6.75 & 6.74 & 6.70 & 6.70 & \\ + & & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\ + \\ + Carbon dimer & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} + & exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\ + & \tr{\pi,\pi}{\si,\si} + & CCSDTQP & 2.29 & 2.21 & & & \\ + & & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\ + & & CCSDT & 2.69 & 2.63 & 2.57 & 2.57 & \\ + & & CC3($\%T_1$)& 3.10(0\%) & 3.11(0\%) & 3.05(0\%) & 3.03(0\%) & \\ + & & CASPT2 & 2.40 & 2.36 & 2.24 & 2.21 & \\ + & & PC-NEVPT2 & 2.33 & 2.26 & 2.12 & 2.08 & \\ + & & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\ + \\ + & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} + & exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\ + & \tr{\pi,\pi}{\si,\si} + & CCSDTQP & 2.51 & 2.50 & & & \\ + & & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\ + & & CCSDT & 2.86 & 2.87 & 2.86 & 2.87 & \\ + & & CC3($\%T_1$)& 3.23(0\%) & 3.28(0\%) & 3.26(0\%) & 3.24(0\%) & \\ + & & CASPT2 & 2.62 & 2.65 & 2.53 & 2.50 & \\ + & & PC-NEVPT2 & 2.54 & 2.54 & 2.42 & 2.39 & \\ + & & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\ + \\ + Carbon trimer & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} + & exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\ + & \tr{\pi,\pi}{\si,\si} + & CCSDTQ & 5.35 & 5.31 & & & \\ + & & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\ + & & CC3($\%T_1$)& 6.65(0\%) & 6.65(0\%) & 6.68(1\%) & 6.66(1\%) & \\ + & & CASPT2 & 5.13 & 5.06 & 5.08 & 5.08 & \\ + & & PC-NEVPT2 & 5.26 & 5.24 & 5.25 & 5.26 & \\ + & & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\ + \\ + & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} + & exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\ + & \tr{\pi,\pi}{\si,\si} + & CCSDTQ & 6.02 & 6.00 & & & \\ + & & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\ + & & CC3($\%T_1$)& 7.20(1\%) & 7.20(1\%) & 7.24(1\%) & 7.22(1\%) & \\ + & & CASPT2 & 5.86 & 5.81 & 5.82 & 5.82 & \\ + & & PC-NEVPT2 & 5.97 & 5.97 & 5.99 & 5.99 & \\ + & & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\ + \\ + Ethylene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} + & exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\ + & \tr{\pi,\pi}{\pis,\pis} + & CCSDTQP & 13.39 & & & & \\ + & & CCSDTQ & 13.39 & 13.07 & & & \\ + & & CCSDT & 13.50 & 13.20 & & & \\ + & & CC3($\%T_1$)& 13.82(4\%) & 13.57(15\%) & 13.42(20\%) & 13.06(61\%) & \\ + & & CASPT2 & 13.49 & 13.23 & 13.17 & 13.17 & \\ + & & MS-CASPT2 & 13.51 & 13.26 & 13.21 & 13.21 & \\ + & & XMS-CASPT2 & 13.50 & 13.25 & 13.20 & 13.20 & \\ + & & PC-NEVPT2 & 14.35 & 13.42 & 13.11 & 13.04 & \\ + & & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\ + \\ + Formaldehyde & 1\,\ex{1}{A}{1}{} $\ra$ 3\,\ex{1}{A}{1}{} + & exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\ + & \tr{n,n}{\pis,\pis} + & CCSDTQP & 10.86 & & & & \\ + & & CCSDTQ & 10.87 & 10.44 & & & \\ + & & CCSDT & 11.10 & 10.78 & 10.79 & 10.80 & \\ + & & CC3($\%T_1$)& 11.49(5\%) & 11.22(4\%) & 11.20(5\%) & 11.19(34\%) & \\ + & & CASPT2 & 10.80 & 10.38 & 10.27 & 10.26 & \\ + & & MS-CASPT2 & 10.86 & 10.45 & 10.35 & 10.34 & \\ + & & XMS-CASPT2 & 10.87 & 10.47 & 10.36 & 10.34 & \\ + & & PC-NEVPT2 & 10.84 & 10.37 & 10.26 & 10.25 & \\ + & & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\ + \\ + Glyoxal & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} + & exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\ + & \tr{n,n}{\pis,\pis} + & CCSDT & 6.24 & 6.22 & 6.35 & & \\ + & & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\ + & & CASPT2 & 5.58 & 5.47 & 5.42 & 5.43 & \\ + & & PC-NEVPT2 & 5.66 & 5.56 & 5.52 & 5.52 & \\ + & & SC-NEVPT2 & 5.68 & 5.58 & 5.55 & 5.55 & \\ + \\ + Hexatriene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} +% & exFCI & olympe & & & & 5.58$^g$ \\ + & CC3($\%T_1$)& 5.78(65\%) & 5.77(67\%) & & & 5.58$^g$ \\ + & \tr{\pi,\pi}{\pis,\pis} + & CCSDT & 5.64 & 5.65 & & & \\ + & & CASPT2 & 5.62 & 5.61 & 5.58 & 5.58 & \\ + & & PC-NEVPT2 & 5.67 & 5.66 & 5.64 & 5.64 & \\ + & & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\ + \\ + Nitrosomethane & 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} + & exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\ + & \tr{n,n}{\pis,\pis} + & CCSDT & 5.26 & 5.26 & 5.29 & & \\ + & & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\ + & & CASPT2 & 4.93 & 4.88 & 4.79 & 4.78 & \\ + & & PC-NEVPT2 & 4.92 & 4.88 & 4.79 & 4.78 & \\ + & & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\ + \\ + Nitroxyl & 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} + & exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\ + & \tr{n,n}{\pis,\pis} + & CCSDTQP & 4.51 & & & & \\ + & & CCSDTQ & 4.54 & 4.42 & & & \\ + & & CCSDT & 4.81 & 4.76 & 4.79 & 4.80 & \\ + & & CC3($\%T_1$)& 5.28(0\%) & 5.25(0\%) & 5.26(0\%) & 5.23(0\%) & \\ + & & CASPT2 & 4.55 & 4.46 & 4.36 & 4.34 & \\ + & & PC-NEVPT2 & 4.56 & 4.46 & 4.37 & 4.35 & \\ + & & SC-NEVPT2 & 4.58 & 4.48 & 4.40 & 4.38 & \\ + \\ + Pyrazine & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} +% % exFCI & 17279 + & CC3($\%T_1$)& 9.27(7\%) & 9.17(28\%) & 9.17(12\%) & & \\ + & \tr{n,n}{\pis,\pis} + & CASPT2 & 8.06 & 7.91 & 7.81 & 7.80 & \\ + & & PC-NEVPT2 & 8.25 & 8.12 & 8.04 & 8.04 & \\ + & & SC-NEVPT2 & 8.27 & 8.15 & 8.07 & 8.07 & \\ + \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 3\,\ex{1}{A}{g}{} + & CC3($\%T_1$)& 8.88(73\%) & 8.77(72\%) & 8.69(71\%) & & \\ + & \tr{\pi,\pi}{\pis,\pis} + & CASPT2 & 8.91 & 8.85 & 8.77 & 8.77 & \\ + & & PC-NEVPT2 & 9.12 & 9.07 & 9.00 & 9.00 & \\ + & & SC-NEVPT2 & 9.16 & 9.12 & 9.05 & 9.05 & \\ + \\ + Tetrazine & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} +% & exFCI & 16904 & & & & 4.66$^m$ \\ + & CCSDT & 5.86 & 5.86 & & & 4.66$^m$ \\ + & \tr{n,n}{\pis,\pis} + & CC3($\%T_1$)& 6.22(1\%) & 6.22(1\%) & 6.21(1\%) & 6.19(1\%) & \\ + & & CASPT2 & 4.86 & 4.79 & 4.69 & 4.68 & \\ + & & PC-NEVPT2 & 4.75 & 4.70 & 4.61 & 4.60 & \\ + & & SC-NEVPT2 & 4.82 & 4.78 & 4.69 & 4.68 & \\ + \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{1}{B}{3g}{} + & CC3($\%T_1$)& 7.64(0\%) & 7.62(2\%) & 7.62(1\%) & 7.60(1\%) & 5.76$^n$,6.01$^m$ \\ + & \tr{n,n}{\pis_1,\pis_2} + & CASPT2 & 6.00 & 5.95 & 5.85 & 5.85 & \\ + & & PC-NEVPT2 & 6.25 & 6.22 & 6.15 & 6.14 & \\ + & & SC-NEVPT2 & 6.30 & 6.27 & 6.20 & 6.20 & \\ + \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{3}{B}{3g}{} + & CC3($\%T_1$)& 7.35(5\%) & 7.33(5\%) & 7.35(6\%) & 7.34(6\%) & 5.50$^o$ \\ + & \tr{n,n}{\pis_1,\pis_2} + & CASPT2 & 5.54 & 5.47 & 5.39 & 5.39 & \\ + & & PC-NEVPT2 & 5.63 & 5.58 & 5.51 & 5.51 & \\ + & & SC-NEVPT2 & 5.69 & 5.64 & 5.57 & 5.57 & \\ +\end{longtable*} +\end{squeezetable} +%%% %%% %%% + +%%% FIG 2 %%% +\begin{figure*} + \begin{tabular}{ccc} + \includegraphics[height=0.31\linewidth]{fig2a} + & + \includegraphics[height=0.31\linewidth]{fig2b} + & + \includegraphics[height=0.31\linewidth]{fig2c} + \\ + \includegraphics[height=0.31\linewidth]{fig2d} + & + \includegraphics[height=0.31\linewidth]{fig2e} + & + \includegraphics[height=0.31\linewidth]{fig2f} + \\ + \includegraphics[height=0.31\linewidth]{fig2g} + & + \includegraphics[height=0.31\linewidth]{fig2h} + & + \includegraphics[height=0.31\linewidth]{fig2i} + \\ + \includegraphics[height=0.31\linewidth]{fig2j} + & + \includegraphics[height=0.31\linewidth]{fig2k} + & + \includegraphics[height=0.31\linewidth]{fig2l} + \\ + \end{tabular} + \caption{ + Error in excitation energies (for a given basis and compared to exFCI) for various chemical systems, methods and basis sets. + \label{fig:chart} + } +\end{figure*} + + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{ +Results and discussion +\label{sec:res} +} +%%%%%%%%%%%%%%%%%%%%%%%% +The molecules considered in the present set are depicted in Fig.~\ref{fig:mol}. +Vertical transition energies (in eV) obtained with various methods and basis sets are reported in Table \ref{tab:2Ex}, together with the nature of the transition. +The percentage of single excitation, $\%T_1$, calculated at the CC3 level, is also reported to assess the amount of double excitation character. +\alert{Although most of the double excitations are a complicated mixture of singly-, doubly- (and higher-) excited determinants, we have observed that, overall, the $\%T_1$ values obtained at the CC3 level provide a similar qualitative picture than the weights of the CI and multiconfigurational wave functions.} +Reference values taken from the literature are also reported when available. +Total energies for each states, additional information as well as CASSCF excitation energies can be found in {\SI}. +Finally, the error in excitation energies (for a given atomic basis set and compared to exFCI) for each system is plotted in Fig.~\ref{fig:chart}. + +%--------------------------------------------- +\subsection{ +Beryllium +\label{sec:Be} +} +%--------------------------------------------- +The beryllium atom (\ce{Be}) is the smallest system we have considered, and in this specific case, the core electrons have been correlated in all calculations. +The lowest double excitation corresponds to the $1s^2 2s^2 (^1S) \ra 1s^2 2p^2 (^1D)$ transition. +The $\%T_1$ values which provide an estimate of the weight of the single excitations in the CC3 calculation shows that it is mostly a double excitation with a contribution of roughly (only) $30\%$ from the singles. + +The energy of the ground and excited states of \ce{Be} have been computed by G{\`a}lves et al. \cite{Galvez_2002} using explicitly correlated wave functions, and one can extract a value of \IneV{$7.06$} for the ${}^1S \ra {}^1D$ +transition from their study. +This value is in good agreement with our best estimate of \IneV{$7.11$} obtained using the AVQZ basis, the difference being a consequence of the basis set incompleteness. +Due to the small number of electrons in \ce{Be}, exFCI, CCSDT and CCSDTQ(=FCI) yield identical values for this transition for any of the basis set considered here. +Although slightly different, the CC3 values are close to these reference values with a trifling maximum deviation of \IneV{$0.02$}. +Irrespectively of the method, we note a significant energy difference between the results obtained with Pople's 6-31+G(d) basis and the ones obtained with Dunning's basis sets. + +We have also performed multiconfigurational calculations with an active space of $2$ electrons in $12$ orbitals [CAS(2,12)] constituted by the $2s$, $2p$, $3p$ and $3d$ orbitals. +Due to the diffuse nature of the excited state, it is compulsory to take into account the $n=3$ shell to reach high accuracy. +Excitation energies computed with CASPT2 and NEVPT2 deviate by a maximum of \IneV{$0.01$} and are in excellent agreement with the exFCI numbers. + +%--------------------------------------------- +\subsection{ +Carbon dimer and trimer +\label{sec:C2-C3} +} +%--------------------------------------------- +The second system we wish to discuss is the carbon dimer (\ce{C2}) which is a prototype system for strongly correlated and multireference systems. \cite{Mulliken_1939,Clementi_1962} Thanks to its small size, its ground and excited states +have been previously scrutinized using highly-accurate methods. +\cite{Abrams_2004,Sherrill_2005,Angeli_2012,Blunt_2015,Boggio-Pasqua_2000,Sharma_2015b,Booth_2011,Boschen_2014,Mahapatra_2008,Purwanto_2009a,Shi_2011,Su_2011,Toulouse_2008,Varandas_2008,Sokolov_2016a,Wouters_2014} +Here, we study two double excitations of different symmetries which are, nonetheless, close in energy: 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} and 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+}. +These two excitations --- both involving excitations from the occupied $\piCC$ orbitals to the vacant $\siCC$ orbital --- can be classified as ``pure'' double excitations, as they involve an insignificant amount of single excitations +(see Table \ref{tab:2Ex}). For the transition 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+}, the theoretical best estimate is most probably the \IneV{$2.46$} value reported by Holmes et al.~using the heat-bath CI method +and the cc-pV5Z basis set at the experimental geometry. \cite{Holmes_2017} For the 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} transition, the value of \IneV{$2.11$} obtained by Boschen et al.\cite{Boschen_2014} (also at +the experimental geometry) can be been taken as reference. We emphasize that the value for the 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} transition taken from this previous investigation is only \IneV{$0.03$} from the value +reported in Ref.~\onlinecite{Holmes_2017}. + +The carbon dimer constitutes a nice playground in order to illustrate the convergence of the various methods with respect to the excitation level. For example, we have been able to perform CCSDTQP calculations for the two smallest basis sets, +and these results perfectly agree, for each basis set, with the reference exFCI results obtained on the same (CC3) geometry. +For all basis sets except the largest one, the CCSDTQ excitation energies are in good agreement with the exFCI results with a maximum deviation of \IneV{$0.04$}. +With CCSDT, the error compared to exFCI ranges from $0.35$ up to half an eV, while this error keeps rising for CC3 with a deviation of the order of \IneV{$0.7$--$1.0$}. + +Concerning multiconfigurational methods, we have used an active space containing 8 electrons in 8 orbitals [CAS(8,8)], which corresponds to the valence space. +NEVPT2 is, by far, the most accurate method with errors below \IneV{$0.05$} compared to exFCI. +As expected, the partially-contracted version of NEVPT2 yields slightly more accurate results compared to its (cheaper) strongly contracted version. CASPT2 excitation energies are consistently higher than exFCI by $0.10$--$0.15$ eV for both transitions. +Additional calculations indicate that this bias is due to the IPEA parameter and lowering its value yields substantial improvements. +Although CASPT2 is known to generally underestimate excitation energies for single excitations, this rule of thumb does not +seem to apply to double excitations. + +Due to its relevance in space as well as in terrestrial sooting flames and combustion processes, the carbon trimer \ce{C3} (also known as tricarbon) has motivated numerous theoretical studies. \cite{Ahmed_2004,Carter_1980,Carter_1984,Chabalowski_1986,Clementi_1962a,Hoffmann_1966,Jensen_1989,Jensen_1992,Jorgensen_1989,Kraemer_1984,Liskow_1972,Mebel_2002,Mladenovic_1994,Monninger_2002,Murrell_1990,Peric-Radic_1977,Pitzer_1959,Rocha_2015,Rocha_2016,Romelt_1978,Saha_2006b,Schroder_2016,Spirko_1997,Terentyev_2004,Varandas_2008a,Varandas_2009,Varandas_2018,Yousaf_2008} +However, its doubly-excited states have, to the best of our knowledge, never been studied. Here, we consider the linear geometry which has been found to be the most stable isomer, although the potential energy surface +around this minimum is known to be particularly flat. \cite{Varandas_2018} + +Similarly to \ce{C2}, we have studied two transitions --- 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} and 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} --- which also both involve excitations from the occupied $\piCC$ orbitals to the vacant $\siCC$ orbitals. +These lie higher in energy than in the dimer but remain energetically close to each other. +Again, due to the ``pure double'' nature of the transitions, CC3 very strongly overestimates the reference values (error up to \IneV{$1.5$}). +Interestingly, CCSDT reduces this error by roughly a factor two, bringing the deviation between CCSDT and exFCI in the \IneV{$0.6$-$0.7$} range. +This outcome deserves to be highlighted, as for transitions dominated by single excitations, CC3 and CCSDT have very similar accuracies as compared to exFCI. \cite{Loos_2018} +Although very expensive, CCSDTQ brings down the error even further to a quite acceptable value of \IneV{$0.1$}. + +Consistently to \ce{C2}, we have defined a $(12,12)$ active space for the trimer in order to perform multiconfigurational calculations, and we found that the CASPT2 excitation energies are consistently below exFCI by ca.~\IneV{$0.15$}. +Again, NEVPT2 calculations are very accurate with a small preference for SC-NEVPT2, probably due to error compensation. + +%--------------------------------------------- +\subsection{ +Nitroxyl and nitrosomethane +\label{sec:nitro} +} +%--------------------------------------------- + +Nitroxyl (\ce{H-N=O}) is an important molecule in biochemistry, \cite{Fukuto_2005, Miranda_2005} but only a limited number of theoretical studies of its excited states have been reported to date. \cite{Williams_1975, Luna_1995, Ehara_2011} +For this molecule, the 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} transition is a genuine double excitation of $(n,n) \ra (\pis,\pis)$ nature. +This system is small enough to perform high-order CC calculations and we have been able to push up to CCSDTQP with the 6-31+G(d) basis. +This particular value is in perfect agreement with its exFCI analog in the same basis. For CCSDTQ, we have found that, again, the vertical excitation energies are extremely accurate, with a significant reduction of computational cost compared to CCSDTQP. +CCSDT calculations are, as usual, significantly less accurate with an overestimation around \IneV{$0.3$}. +CC3 adds up half an eV to this consistent overshooting of the transition energies. + +Multiconfigurational calculations have been performed with a $(12,9)$ active space corresponding to the valence space of the nitroso (\ce{-N=O}) fragment. +In the case of nitroxyl, NEVPT2 and CASPT2 yield almost identical excitation energies, also very close to the exFCI target. + +Nitrosomethane (\ce{CH3-N=O}) is an interesting test molecule \cite{Lacombe_2000, Dolgov_2004, Dolgov_2004b, Arenas_2006} and it was included in our previous study. \cite{Loos_2018} +Similar to nitroxyl, its lowest-lying singlet $A'$ excited state corresponds to an almost pure double excitation of $(n,n) \ra (\pis,\pis)$ nature. \cite{Arenas_2006} +Indeed, CC3/AVTZ calculations return a $3$\%\ single excitation character for this transition. Compared to nitroxyl, a clear impact of the methyl group on the double excitation energy can be noted, but overall, the same conclusions as in nitroxyl can be drawn for both CC and CAS methods. +Therefore, we eschew discussing this case further for the sake of conciseness. + +%--------------------------------------------- +\subsection{ +Ethylene and formaldehyde +\label{sec:ethyform} +} +%--------------------------------------------- + +Despite its small size, ethylene remains a challenging molecule that has received much attention from the theoretical chemistry community, \cite{Robin_1985, Serrano-Andres_1993, Watts_1996, Schreiber_2008, Angeli_2008, Feller_2014, Chien_2018} +and is included in many benchmark sets. \cite{Head-Gordon_1994, Schreiber_2008, Shen_2009b, Caricato_2010, Leang_2012, Hoyer_2016, Loos_2018} In particular, we refer the interested readers to the work of Davidson and coworkers\cite{Feller_2014} +for, what we believe, is the most complete and accurate investigation dedicated to the excited states of ethylene. + +In ethylene, the double excitation 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} is of \tr{\pi,\pi}{\pis,\pis} nature. Unsurprisingly, it has been much less studied than the single excited states due to its fairly high energy and the absence of experimental +value. Nevertheless, in 2004, Barbatti et al.~have reported a value of \IneV{$12.15$} at the MRCISD+Q/AVDZ level of theory. \cite{Barbatti_2004} We have found that this state has a fairly high degree of double excitation which, at the CC3 level, +decreases with the size of the basis set, with $\%T_1$ going from $4\%$ with 6-31+G(d) to $61\%$ with AVQZ. Due to its Rydberg character, there is obviously a large basis set effect for this transition, with a magnitude that is additionally strongly +method dependent. + +Here again, thanks to the small size of this molecule, we have been able to perform high-order CC calculations, and, once more, we have found that CCSDTQP and CCSDTQ yield very accurate excitation energies. +Removing the quadruples has the effect of blue-shifting the transition by at least \IneV{0.1}, while CC3 is off by half an eV independently of the basis set. + +In the case of ethylene, we have studied two types of active spaces: a $(2,2)$ active space which includes the $\piCC$ and $\pisCC$ orbitals and a $(4,4)$ active space obtained by adding the $\siCC$ and $\sisCC$ orbitals. +Table \ref{tab:2Ex} only reports the results for the largest active space; the values determined with the smallest active space can be found in {\SI}. In accordance with previous studies, \cite{Angeli_2008, Feller_2014, Giner_2015b} we have +found that it is essential to take into account the bonding and anti-bonding $\si$ orbitals in the active space due to the strong coupling between the $\si$ and $\pi$ spaces. CASPT2 and NEVPT2 are overestimating the transition energy +by at least \IneV{$0.2$} with Dunning's bases, while CASPT2 and MS-CASPT2 yield similar excitation energies. We note that the PC-NEVPT2 energies seem to become more accurate when the quality of the atomic basis +set improves, whereas the opposite trend is observed for SC-NEVPT2. + +From a computational point of view, formaldehyde is similar to ethylene and it has also been extensively studied at various levels of theory. +\cite{Merchan_1995, Paterson_2006, Muller_2001, Foresman_1992b, Hadad_1993, Head-Gordon_1994, Head-Gordon_1995, Gwaltney_1995, Wiberg_1998, Wiberg_2002, Peach_2008, Schreiber_2008, Shen_2009b, Caricato_2010, Li_2011, Leang_2012, Hoyer_2016,Loos_2018} +However, the 1\,\ex{1}{A}{1}{} $\ra$ 3\,\ex{1}{A}{1}{} transition in \ce{CH2=O} is rather chemically different from its \ce{H2C=CH2} counterpart, as it is a transition from the ground state to the second excited state of \ex{1}{A}{1}{} symmetry with +a \tr{n,n}{\pis,\pis} character. For this transition, Barca et al.\cite{Barca_2018a} have reported a value of \IneV{$9.82$} at the BLYP/cc-pVTZ level [using the maximum overlap method (MOM) to locate the excited state] in qualitative agreement with our reference +energies. The lack of diffuse functions may have, however, a substantial effect on this value. + +In terms of the performance of the CC-based methods, the conclusion that we have drawn in ethylene can be almost perfectly transposed to formaldehyde. For the CAS-type calculations, two active spaces were tested: a $(4,3)$ active space +that includes the $\piCO$ and $\pisCO$ orbitals as well as the lone pair $\nO$ on the oxygen atom, and the $(6,5)$ active space that adds the $\siCO$ and $\sisCO$ orbitals. +Again, Table \ref{tab:2Ex} only reports the results obtained with the largest active space whereas the values for the smallest active space can be found in {\SI}. +The performance of multiconfigurational calculations are fairly consistent and there are no significant differences between the various methods, although, due to the strong mixing between the first three \ex{1}{A}{1}{} states, the results obtained with CASPT2, MS-CASPT2, and XMS-CASPT2 differ slightly. +The excitation energies obtained with the multi-state variants (extended or not) almost perfectly match the exFCI values, thanks to a small blueshift of the energies compared to the CASPT2 results. +Note that the same methods would return excitation energies with errors consistently red-shifted by \IneV{$0.15$} with the small active space, highlighting once more that $\sigma$ orbitals should be included if high accuracy is desired. + +%--------------------------------------------- +\subsection{ +Butadiene, glyoxal, and acrolein +\label{sec:butadiene} +} +%--------------------------------------------- + +The excited states of (\emph{trans}-)butadiene have been thoroughly studied during the past thirty years. +\cite{Watts_1996, Boggio-Pasqua_2004, Cave_2004, Chien_2018, Daday_2012, Dallos_2004, Hsu_2001, Kitao_1988, McDiarmid_1988, Mosher_1973, Ostojic_2001, Saha_2006, Serrano-Andres_1993, Strodel_2002, Watson_2012, Sundstrom_2014, Shu_2017} +In 2012, Watson and Chan \cite{Watson_2012} have studied the hallmark singlet bright (1\,\ex{1}{B}{u}{}) and dark (2\,\ex{1}{A}{g}{}) states. They reported best estimates of $6.21 \pm 0.02$ eV and $6.39 \pm 0.07$ eV, respectively, settling +down the controversy about the ordering of these two states. \cite{Strodel_2002} While the bright 1\,\ex{1}{B}{u}{} state has a clear (HOMO $\ra$ LUMO) single excitation character, the dark 2\,\ex{1}{A}{g}{} state includes a substantial fraction +of doubly-excited character from the HOMO $\ra$ LUMO double excitation (roughly $30\%$), yet dominant contributions from the HOMO-1$\ra$LUMO and HOMO$\ra$LUMO+1 single excitations. Butadiene (as well as hexatriene, see below) has +been also studied at the dressed TD-DFT level. \cite{Maitra_2004, Cave_2004, Huix-Rotllant_2011} + +For butadiene (and the two other molecules considered in this Section), exFCI results are only reported for the two double-$\zeta$ basis sets, as it was not possible to converge the excitation energies with larger basis sets. Our exFCI estimates agree nicely with the +reference values obtained by Dallos and Lischka, \cite{Dallos_2004} Watson and Chan, \cite{Watson_2012} and Chien et al.\cite{Chien_2018} at the MR-CI, incremental CC and heat-bath CI levels, respectively (see Table \ref{tab:2Ex}). + +Concerning the multiconfigurational calculations, the $(4,4)$ active space includes the $\piCC$ and $\pisCC$ orbitals while the $(10,10)$ active space adds the $\siCC$ and $\sisCC$ orbitals. Expanding the active space has a non-negligible + impact on the NEVPT2 excitation energies with a neat improvement by ca.~$0.1$ eV, whereas CASPT2 results are less sensitive to this active space expansion (see {\SI}). As previously mentioned, this effect is reminiscent of the strong + coupling between the $\si$ and $\pi$ spaces in compounds like butadiene, \cite{Watson_2012, Dash_2018} ethylene, \cite{Angeli_2008, Giner_2015b} and cyanines. \cite{Send_2011, Boulanger_2014, LeGuennic_2015, Garniron_2018} +Here, it is important to note that both CC3 and CCSDT provide more accurate excitation energies than any multiconfigurational method. This clearly illustrates the strength of CC approaches when there is a dominant ``single'' nature in the +considered transition as discussed in previous works. \cite{Shu_2017, Barca_2018a, Barca_2018b} + +The genuine double excitation 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} in glyoxal, \cite{Dykstra_1977, Ha_1972, Hirao_1983, Hollauer_1991, Pincellt_1971, Saha_2006} which corresponds to a \tr{n,n}{\pis,\pis} transition, has been studied by Saha et al.~at the SAC-CI level \cite{Saha_2006} (see Table \ref{tab:2Ex} for additional information). They reported a value of \IneV{$5.66$} in very good agreement with our exFCI reference. +As expected now, given the ``pure'' double excitation character, CC3 and CCSDT are off by the usual margin (more than \IneV{$1$} for CC3). Due to the nature of the considered transition, the lone pairs of the two oxygen atoms are included in both the small $(8,6)$ and large $(14,12)$ active spaces. +In glyoxal, we have logically found that the lone pairs of both oxygen atoms equally contribute to the double excitation. +The $(8,6)$ active space also contains the $\piCC$, $\piCO$, $\pisCC$ and $\pisCO$ orbitals, while the $(14,12)$ active space adds up the $\siCC$, $\siCO$, $\sisCC$ and $\sisCO$ orbitals. +CASPT2 excitation energies are particularly close to our exFCI energies while PC- and SC-NEVPT2 energies are slightly blue-shifted but remain in very good agreement with the exFCI benchmark. + +The 1\,\ex{1}{A}{}{'} $\ra$ 3\,\ex{1}{A}{}{'} excitation in acrolein \cite{Aquilante_2003, Bouabca_2009, Guareschi_2013, Saha_2006} has the same nature as the one in butadiene. +However, there is a 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} transition of $\pi \ra \pis$ nature slightly below in energy and these two transitions are strongly coupled. From a computational point of view, it means that the 1\,\ex{1}{A}{}{'} $\ra$ 3\,\ex{1}{A}{}{'} transition is, from a technical point of view, tricky to get, and this explains why we have not been able to obtain reliable exFCI estimates except for the smallest 6-31+G(d) basis. + +The (small) $(4,4)$ active space contains the $\piCC$, $\piCO$, $\pisCC$ and $\pisCO$ orbitals, while the (larger) $(10,10)$ active space adds up the $\siCC$, $\siCO$, $\sisCC$ and $\sisCO$ orbitals. +Due to the nature of the transitions involved, it was not necessary to include the lone pair of the oxygen atom in the active space, and this has been confirmed by preliminary calculations. +Moreover, CASSCF predicts the $\pi \ra \pis$ transition higher in energy than the \tr{\pi,\pi}{\pis,\pis} transition, and CASPT2 and NEVPT2 correct this erroneous ordering via the introduction of dynamic correlation. +The CAS(4,4) calculations clearly show that the multi-state treatment of CASPT2 strongly mix these two transitions, while its extended variant mitigates this trend. +Consequently, because of the strong mixing of the three \ex{1}{A}{}{'} states in acrolein, CASPT2, MS-CASPT2 and XMS-CASPT2 deviate by several tenths of eV. + +For the 1\,\ex{1}{A}{}{'} $\ra$ 3\,\ex{1}{A}{}{'} excitation of acrolein, Saha et al.\cite{Saha_2006} provided an estimate of \IneV{$8.16$} at the SAC-CI level as compared to our exFCI/6-31+G(d) value of \IneV{$8.00$}, which nestles between the PC- and SC-NEVPT2 values. +The CC3 excitation energy in the same basis is off by ca.~\IneV{$0.2$}, so is the XMS-CASPT2 energy. + +%--------------------------------------------- +\subsection{ +Benzene, pyrazine, tetrazine, and hexatriene +\label{sec:BigMol} +} +%--------------------------------------------- +In this last section, we report excitation energies for four larger molecules containing 6 heavy atoms (see Fig.~\ref{fig:mol}). +Due to their size, we have not been able to provide reliable exFCI results (except for benzene, see below). +Therefore, we mainly restrict ourselves to multiconfigurational calculations with valence $\pi$ active space as well as with CC3 and CCSDT (when technically possible). +For the nitrogen-containing molecules, the lone pairs have been included in the active space as we have found that they are always involved in double excitations. +We refer the reader to the {\SI} for details about the active spaces. + +Thanks to the high degree of symmetry of benzene, we have been able to obtain a reliable estimate of the excitation energy at the exFCI/6-31+G(d) for the lowest double excitation of 1\,\ex{1}{A}{1g}{} $\ra$ 1\,\ex{1}{E}{2g}{} +character. \cite{Buenker_1968, Peyerimhoff_1970, Hay_1974, Palmer_1989, Kitao_1987, Lorentzon_1995, Hashimoto_1996, Christiansen_1996, Christiansen_1998, Handy_1999, Hald_2002, Barca_2018a, Barca_2018b} +Our value of \IneV{$8.40$} is in almost perfect agreement with the one reported by Christiansen et al.\cite{Christiansen_1996} at the CC3 level (\IneV{$8.41$}). +Indeed, as this particular transition has a rather small double excitation character, CC3 and CCSDT provide high-quality results. +This contrasts with the 1\,\ex{1}{A}{1g}{} $\ra$ 2\,\ex{1}{A}{1g}{} transition which has almost a pure double excitation nature. +This genuine double excitation has received less attention but Gill and coworkers reported a value of \IneV{$10.20$} at the BLYP(MOM)/cc-pVTZ level in nice agreement with our CASPT2 results. +However, we observe that depending on the flavor of post-CASSCF treatment, we have an important variation (by ca.~\IneV{$0.6$--$0.9$}) of the excitation energies, the lower and upper bounds being respectively provided by PC-NEVPT2 and MS-CASPT2. + +For pyrazine, \cite{Palmer_1991, Fulscher_1992, Durig_1984, Flscher_1994, Weber_1999, Nooijen_1999} we have studied the three lowest states of \ex{1}{A}{g}{} symmetry and their corresponding excitation energies. +The 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} transition of \tr{n,n}{\pis,\pis} nature has a large fraction of double excitation, while the 1\,\ex{1}{A}{g}{} $\ra$ 3\,\ex{1}{A}{g}{} transition has a \tr{\pi,\pi}{\pis,\pis} nature, and is dominated by single excitations, similar to the one studied in butadiene and acrolein. +In pyrazine, both lone pairs contribute to the second excitation. +One can note an interesting methodological inversion between these two transitions. Indeed, due to the contrasted quality of CC3 excitation energies for the \tr{n,n}{\pis,\pis} and \tr{\pi,\pi}{\pis,\pis} transitions, the latter +is (incorrectly) found below the former at the CC3 level while the opposite is observed with CASPT2 or NEVPT2. + +Tetrazine (or s-tetrazine) \cite{Mason_1959, Innes_1988, Fridh_1972, Palmer_1997, Livak_1971, Rubio_1999, Nooijen_2000, Schreiber_2008, Harbach_2014} is a particularly ``rich'' molecule in terms of double excitations thanks to the +presence of four lone pairs. Here, we have studied three transitions: two singlet-singlet and one singlet-triplet excitations. In these three transitions, electrons from the nitrogen lone pairs $\nN$ are excited to $\pis$ orbitals. +As expected, they can be labeled as genuine double excitations as they have very small $\%T_1$ values. +For the 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{1}{B}{3g}{} and 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{3}{B}{3g}{} transitions, we note that the two +excited electrons end up in different $\pis$ orbitals, contrary to most cases encountered in the present study. The basis set effect is pretty much inexistent for these three excitations with a maximum difference of \IneV{$0.04$} between +the smallest and the largest basis sets. For tetrazine, previous high-accuracy reference values are: i) \IneV{$4.66$} for the 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} transition reported by Angeli et al.\cite{Angeli_2009} with +NEVPT2, ii) \IneV{$5.76$} for the 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{1}{B}{3g}{} transition reported by Silva-Junior et al. \cite{Silva-Junior_2010c} at the MS-CASPT2/AVTZ level and, iii) \IneV{$5.50$} for the 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{3}{B}{3g}{} +transition reported by Schreiber et al. \cite{Schreiber_2008} at the MS-CASPT2/TZVP level. In comparison, for the second transition, Angeli et al.\cite{Angeli_2009} have obtained a value of \IneV{$6.01$} at the NEVPT2 level. +For the first transition, the CCSDT results indicate that the CC3 excitation energies are, again, fairly inaccurate and pushing up to CCSDT does not seem to significantly improve the results as the deviations between CCSDT and CASPT2/NEVPT2 results are still substantial. +However, it is hard to determine which method is the most reliable in this case. +Finally, we note that, for the second and third transitions, there is an important gap between CASPT2 and NEVPT2 energies. + +For hexatriene, \cite{Serrano-Andres_1993, Flicker_1977, Nakayama_1998, Maitra_2004, Cave_2004} the accurate energy of the 2\,\ex{1}{A}{g}{} state is not known experimentally, illustrating the difficulty to observe these states via conventional spectroscopy techniques. +For this molecule, we have unfortunately not been able to provide reliable exFCI results, even for the smallest basis sets. +However, Chien et al.~have recently reported a value of \IneV{5.58} at the heat-bath CI/AVDZ level with a MP2/cc-pVQZ geometry. \cite{Chien_2018} +This reference value indicates that our CASPT2 and NEVPT2 calculations are particularly accurate even with a minimal valence $\pi$ active space, the coupling between $\si$ and $\pi$ spaces becoming weaker for larger polyenes. \cite{Garniron_2018} +Because the 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} transition is of \tr{\pi,\pi}{\pis,\pis} nature (and very similar to its butadiene analog), the CC3 transition energies are not far off the reference values. + +%%% TABLE 2 %%% +\begin{squeezetable} +\begin{table*} + \caption{ + \label{tab:TBE} + Theoretical best estimates (TBEs) of vertical transition energies (in eV) for excited states with significant double excitation character in various molecules (see Table \ref{tab:2Ex} for details). + TBEs are computed as $\Delta E_\text{R/SB} + \Delta E_\text{C/LB} - \Delta E_\text{C/SB}$, where $\Delta E_\text{R/SB}$ is the excitation energy computed with a reference (R) method in a small basis (SB), and $\Delta E_\text{C/SB}$ and $\Delta E_\text{C/LB}$ are excitation energies computed with a correction (C) method in the small and large basis (LB), respectively. + } + \begin{ruledtabular} + \begin{tabular}{llldldd} + Molecule & Transition & \mc{2}{c}{Reference} & \mc{2}{c}{Correction} & \mcc{TBE} \\ + \cline{3-4} \cline{5-6} + & & Level R/SB & \mcc{$\Delta E_\text{R/SB}$} + & Level C/LB & \mcc{$\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$} \\ + \hline + Acrolein & 1\,\ex{1}{A}{}{'} $\ra$ 3\,\ex{1}{A}{}{'} & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ + Benzene & 1\,\ex{1}{A}{1g}{} $\ra$ 1\,\ex{1}{E}{2g}{} & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ + & 1\,\ex{1}{A}{1g}{} $\ra$ 2\,\ex{1}{A}{1g}{} & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\ + Beryllium & 1\,\ex{1}{S}{}{} $\ra$ 1\,\ex{1}{D}{}{} & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\ + Butadiene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ + Carbon dimer & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ + & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ + Carbon trimer & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 1\,\ex{1}{\Delta}{g}{} & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ + & 1\,\ex{1}{\Sigma}{g}{+} $\ra$ 2\,\ex{1}{\Sigma}{g}{+} & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ + Ethylene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ + Formaldehyde & 1\,\ex{1}{A}{1}{} $\ra$ 3\,\ex{1}{A}{1}{} & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ + Glyoxal & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ + Hexatriene & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\ + Nitrosomethane & 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ + Nitroxyl & 1\,\ex{1}{A}{}{'} $\ra$ 2\,\ex{1}{A}{}{'} & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ + Pyrazine & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 3\,\ex{1}{A}{g}{} & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\ + Tetrazine & 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{1}{B}{3g}{} & PC-NEVPT2/AVQZ & 6.14 & \cdash & \cdash & 6.14 \\ + & 1\,\ex{1}{A}{g}{} $\ra$ 1\,\ex{3}{B}{3g}{} & PC-NEVPT2/AVQZ & 5.51 & \cdash & \cdash & 5.51 \\ + \end{tabular} + \end{ruledtabular} +\end{table*} +\end{squeezetable} +%%% %%% %%% + +%%%%%%%%%%%%%%%%%%%%%%%% +\subsection{ +Theoretical best estimates +\label{sec:TBE} +} +%%%%%%%%%%%%%%%%%%%%%%%% +In Table \ref{tab:TBE}, we report TBEs for the vertical excitations considered in Table \ref{tab:2Ex}. +These TBEs are computed as $\Delta E_\text{R/SB} + \Delta E_\text{C/LB} - \Delta E_\text{C/SB}$, where $\Delta E_\text{R/SB}$ is the excitation energy computed with a reference (R) method in a small basis (SB), and $\Delta E_\text{C/SB}$ and $\Delta E_\text{C/LB}$ are excitation energies computed with a correction (C) method in the small and large basis (LB), respectively. +By default, we have taken as reference the exFCI excitation energies ($\Delta E_\text{R/SB}$) computed in the present study, while the basis set correction ($\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$) is calculated at the CC3 level. +When the exFCI result is unavailable, we have selected, for each excitation separately, what we believe is the most reliable reference method. +For most excitations (except the 1\,\ex{1}{A}{g}{} $\ra$ 2\,\ex{1}{A}{g}{} transition in ethylene), the basis set correction is small. +In the case of \ce{Be}, the value of Ref.~\onlinecite{Galvez_2002} is indisputably more accurate than ours. +For \ce{C2}, butadiene and hexatriene, we have not chosen the heat-bath CI results \cite{Holmes_2017, Chien_2018} as reference because these calculations were not performed at the same CC3 geometry. +However, these values are certainly outstanding references for their corresponding geometry. + +%%% TABLE 3 %%% +\begin{squeezetable} +\begin{table} + \caption{ + Mean absolute error (MAE), root mean square error (RMSE), as well as minimum (Min.) and maximum (Max.) absolute errors (with respect to exFCI) of CC3, CCSDT, CCSDTQ, CASPT2, PC-NEVPT2 and SC-NEVPT2 excitation energies. + All quantities are given in eV. + ``Count'' refers to the number of transitions considered for each method. + \label{tab:stat} + } + \begin{ruledtabular} + \begin{tabular}{lddddd} + Method & \mcc{Count} & \mcc{MAE} & \mcc{RMSE} & \mcc{Min.} & \mcc{Max.} \\ + \hline + \mc{6}{l}{All excitations} \\ + CC3 & 39 & 0.78 & 0.90 & 0.00 & 1.46 \\ + CCSDT & 37 & 0.40 & 0.46 & 0.00 & 0.74 \\ + CCSDTQ & 19 & 0.03 & 0.05 & 0.00 & 0.12 \\ + CASPT2 & 39 & 0.03 & 0.11 & 0.01 & 0.27 \\ + PC-NEVPT2 & 39 & 0.07 & 0.18 & 0.00 & 0.97 \\ + SC-NEVPT2 & 39 & 0.07 & 0.12 & 0.01 & 0.34 \\ + \hline + \mc{6}{l}{Excitations with $\%T_1 > 50\%$} \\ + CC3 & 4 & 0.11 & 0.13 & 0.00 & 0.18 \\ + CCSDT & 3 & 0.06 & 0.07 & 0.00 & 0.08 \\ + CCSDTQ & 0 & \cdash & \cdash & \cdash & \cdash \\ + CASPT2 & 4 & 0.12 & 0.19 & 0.03 & 0.27 \\ + PC-NEVPT2 & 4 & 0.13 & 0.18 & 0.18 & 0.23 \\ + SC-NEVPT2 & 4 & 0.22 & 0.24 & 0.08 & 0.31 \\ + \hline + \mc{6}{l}{Excitations with $\%T_1 < 50\%$} \\ + CC3 & 35 & 0.86 & 0.95 & 0.00 & 1.46 \\ + CCSDT & 34 & 0.42 & 0.48 & 0.00 & 0.74 \\ + CCSDTQ & 19 & 0.03 & 0.05 & 0.00 & 0.12 \\ + CASPT2 & 35 & 0.02 & 0.10 & 0.01 & 0.25 \\ + PC-NEVPT2 & 35 & 0.07 & 0.18 & 0.00 & 0.97 \\ + SC-NEVPT2 & 35 & 0.06 & 0.10 & 0.01 & 0.34 \\ + \end{tabular} + \end{ruledtabular} +\end{table} +\end{squeezetable} + +%%% FIG 3 %%% +\begin{figure*} + \includegraphics[height=0.33\linewidth]{fig3a} + \includegraphics[height=0.33\linewidth]{fig3b} + \caption{ + Error in excitation energies (in eV) with respect to exFCI as a function of the percentage of single excitation $\%T_1$ (computed at the CC3 level) for various molecules and basis sets. + Left: CC3 (blue), CCSDT (red) and CCSDTQ (black). + Right: CASPT2 (green), PC-NEVPT2 (orange) and SC-NEVPT2 (pink). + Note the difference in scaling of the vertical axes. + \label{fig:ExvsT1} + } +\end{figure*} + +%%%%%%%%%%%%%%%%%%%%%%%% +\section{ +Conclusion +\label{sec:ccl} +} +%%%%%%%%%%%%%%%%%%%%%%%% + +We have reported reference vertical excitation energies for 20 transitions with significant double excitation character in a set of 14 small- and medium-size compounds using a series of increasingly large diffuse-containing atomic basis sets (from Pople's 6-31+G(d) to Dunning's aug-cc-pVQZ basis). +Depending on the size of the molecule, selected configuration interaction (sCI) and/or multiconfigurational (CASSCF, CASPT2, (X)MS-CASPT2 and NEVPT2) calculations have been performed in order to obtain reliable estimates of the vertical transition energies. + +We have shown that the error obtained with CC methods including iterative triples can significantly vary with the exact nature of the transition. +For ``pure'' double excitations (i.e.~for transition which do not mix with single excitations), the error in CC3 can easily reach \IneV{$1$} (and up to \IneV{$1.5$}), while it goes down to few tenths of an eV for more common transitions (like in butadiene, acrolein and benzene) involving a significant amount of singles. +This analysis is corroborated by Fig.~\ref{fig:ExvsT1} which reports the CC3, CCSDT, and CCSDTQ excitation energy errors with respect to exFCI as a function of the percentage of single excitation $\%T_1$ (computed at the CC3 level). +A statistical analysis of these data is also provided in Table \ref{tab:stat} where one can find the mean absolute error (MAE), root mean square error (RMSE), as well as the minimum and maximum absolute errors associated with the CC3, CCSDT, and CCSDTQ excitation energies. +For CC3, one can see a clear correlation between the magnitude of the error and the degree of double excitation of the corresponding transition. +CC3 returns an overall MAE of \IneV{$0.78$} which drops to \IneV{$0.11$} when one considers solely excitations with $\%T_1 > 50\%$ (with a maximum error as small as \IneV{$0.18$}), but raises to \IneV{$0.86$} for excitations with $\%T_1 < 50\%$. +Therefore, one can conclude that CC3 is a particularly accurate method for excitations dominated by single excitations which are ubiquitous, for instance, in compounds like butadiene, acrolein, hexatriene, and benzene derivatives. +Indeed, according to our results, CC3 outperforms CASPT2 and NEVPT2 for these transitions (see below). +This corroborates the conclusions drawn in our previous investigation where we evidenced that CC3 delivers very small errors with respect to FCI estimates for small compounds. \cite{Loos_2018} +A similar trend is observed with CCSDT at a lower scale: the overall MAE is \IneV{$0.40$} (a two-fold reduction compared to CC3), but $0.06$ and \IneV{$0.42$} for transitions with $\%T_1 > 50\%$ and $\%T_1 < 50\%$, respectively. +As expected, more computationally demanding approaches like CCSDTQ (and beyond) yield highly accurate results even for genuine double excitations. +For CCSDTQ, we have not been able to perform calculations on single-dominant excitations as such type of excitations does not seem to appear in small molecules. +From a general point of view, CC methods consistently overestimate excitation energies compared to exFCI. + +The quality of the excitation energies obtained with multiconfigurational methods such as CASPT2, (X)MS-CASPT2, and NEVPT2 is harder to predict. +We have found that the overall accuracy of these methods is highly dependent of the system and the selected active space. +Note, however, that including the $\si$ and $\sis$ orbitals in the active space, even for transitions involving mostly $\pi$ and $\pis$ orbitals, can significantly improve the excitation energies. +The statistics associated with the CASPT2, PC-NEVPT2 and SC-NEVPT2 data are also provided in Table \ref{tab:stat} and depicted in Fig.~\ref{fig:ExvsT1}. +The overall MAE of CASPT2 is \IneV{$0.03$}, i.e., identical to CCSDTQ, while it is slightly larger for the two NEVPT2 variants (\IneV{$0.07$} for both of them). +However, their RMSE (which gives a bigger weight to large errors) is much larger. +Similar observations can be made for excitations with $\%T_1 < 50\%$, while for single-dominant excitations (i.e.~$\%T_1 > 50\%$), the MAEs in multiconfigurational methods are higher than in CC-based methods. +As a final comment, we note that the consistent overestimation of the exFCI excitation energies observed in CC methods does not apply to multiconfigurational methods. + +We believe that the reference data reported in the present study will be particularly valuable for the future development of methods trying to accurately describe double excitations. +\alert{Although the oscillator strength associated with a double excitation is usually zero or extremely small (dark state), we believe that it would be valuable to study their sensitivity with respect to the level of theory.} + +%%%%%%%%%%%%%%%%%%%%%%%% +\section*{Supporting Information} +%%%%%%%%%%%%%%%%%%%%%%%% +See {\SI} for geometries and additional information (including total energies) on the CC, multiconfigurational and sCI calculations. + +%%%%%%%%%%%%%%%%%%%%%%%% +\begin{acknowledgements} +P.F.L.~would like to thank Emmanuel Giner and Jean-Paul Malrieu for NEVPT2-related discussions. +P.F.L.~and A.S.~would like to thank Nicolas Renon and Pierrette Barbaresco (CALMIP, Toulouse) for technical assistance. +D.J.~acknowledges the \emph{R\'egion des Pays de la Loire} for financial support. +This work was performed using HPC resources from +i) GENCI-TGCC (Grant No. 2018-A0040801738), +ii) CCIPL (\emph{Centre de Calcul Intensif des Pays de Loire}), +iii) the Troy cluster installed in Nantes, and +iv) CALMIP (Toulouse) under allocations 2018-0510, 2018-18005 and 2018-12158. +\end{acknowledgements} +%%%%%%%%%%%%%%%%%%%%%%%% + +\bibliography{QUEST2,QUEST2-control} + + +\end{document} diff --git a/QUEST2/SI/.DS_Store b/QUEST2/SI/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 GIT binary patch literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0?Z;%BAtE!3B-)|QSM>h)2f9Ixd;p*h>VrJn=!Sip2gp;G& z+wZOv|LF5Jc_j;T8xwISFA9COw+>zoHVSSoHbdmM`Tr;9pZor&x2lVinTCZMh5nl` zNofjJIfplq;{UZ0|Fv=yh7_#2DyFs;W^NS!SWC`|8)It;QtKD z_xE3{|Elx9Ay_rsP2K(~_*WbStB#HNoALjdDyyu8jg__AKU01a^QM>!$mySlfb8bt 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+\documentclass[journal=jctcce,manuscript=articlel]{achemso} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amsmath,amssymb,amsfonts,physics,float,lscape,soul,rotating,longtable} +\usepackage[version=4]{mhchem} + + +\usepackage[colorlinks = true, + linkcolor = blue, + urlcolor = black, + citecolor = blue, + anchorcolor = black] + {hyperref} + +\usepackage{amsmath} +\usepackage{newtxtext,newtxmath} + +\usepackage[normalem]{ulem} + +\definecolor{darkgreen}{RGB}{0, 180, 0} +\newcommand{\titou}[1]{\textcolor{purple}{#1}} +\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}} + + +\newcommand{\mc}{\multicolumn} +\newcommand{\mr}{\multirow} +\newcommand{\ra}{\rightarrow} +\newcommand{\eg}{\textit{e.g.}} +\newcommand{\ie}{\textit{i.e.}} + +% energies +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\EexCI}{E_\text{exCI}} +\newcommand{\ESCI}{E_\text{SCI}} +\newcommand{\EPT}{E_\text{PT2}} +\newcommand{\PsiSCI}{\Psi_\text{SCI}} +\newcommand{\Ndet}{N_\text{det}} + +\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \ra #6)$} +\newcommand{\Td}{\%T_1} + +% methods +\newcommand{\TDDFT}{TD-DFT} +\newcommand{\CASSCF}{CASSCF} +\newcommand{\CASPT}{CASPT2} +\newcommand{\NEV}{NEVPT2} +\newcommand{\PNEV}{PC-NEVPT2} +\newcommand{\SNEV}{SC-NEVPT2} +\newcommand{\AD}{ADC(2)} +\newcommand{\AT}{ADC(3)} +\newcommand{\CCD}{CC2} +\newcommand{\CCSD}{CCSD} +\newcommand{\STEOM}{STEOM-CCSD} +\newcommand{\CCT}{CC3} +\newcommand{\EOMCCSD}{EOM-CCSD} +\newcommand{\CCSDT}{CCSDT} +\newcommand{\CCSDTQ}{CCSDTQ} +\newcommand{\CCSDTQP}{CCSDTQP} +\newcommand{\CI}{CI} +\newcommand{\SCI}{SCI} +\newcommand{\exCI}{exCI} +\newcommand{\FCI}{FCI} + +% basis +\newcommand{\Pop}{6-31+G(d)} +%\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} +%\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} +%\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ} +%\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} +%\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z} +%\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ} +%\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ} +%\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z} +%\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z} +\newcommand{\AVDZ}{aVDZ} +\newcommand{\AVTZ}{aVTZ} +\newcommand{\DAVTZ}{daVTZ} +\newcommand{\AVQZ}{aVQZ} +\newcommand{\DAVQZ}{daVQZ} +\newcommand{\TAVQZ}{taVQZ} +\newcommand{\AVPZ}{aV5Z} +\newcommand{\DAVPZ}{dapV5Z} + +% units +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} +\newcommand{\MaxP}{Max($+$)} +\newcommand{\MaxN}{Max($-$)} + +% greek shortcut +\newcommand{\pis}{\pi^\star} +\newcommand{\Ryd}{\mathrm{R}} +\newcommand{\Val}{\mathrm{V}} + +\renewcommand\floatpagefraction{.99} +\renewcommand\topfraction{.99} +\renewcommand\bottomfraction{.99} +\renewcommand\textfraction{.0001} + +% addresses +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France} +\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France} +\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy} + +\title{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules} + +\author{Pierre-Fran{\c c}ois Loos} + \email{loos@irsamc.ups-tlse.fr} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Filippo Lipparini} + \affiliation[DC, Pisa]{\Pisa} + \email{filippo.lipparini@unipi.it} +\author{Martial Boggio-Pasqua} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Anthony Scemama} + \affiliation[LCPQ, Toulouse]{\LCPQ} +\author{Denis Jacquemin} + \email{Denis.Jacquemin@univ-nantes.fr} + \affiliation[UN, Nantes]{\CEISAM} + + +\begin{document} + +\begin{tocentry} +\begin{center} +\includegraphics[scale=.27]{TOC.pdf} +\end{center} +\end{tocentry} + +\begin{abstract} +Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies +obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms: acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, +diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine. To obtain these energies, we +use equation-of-motion coupled cluster theory up to the highest technically possible excitation order for these systems (CC3, EOM-CCSDT, and EOM-CCSDTQ), selected configuration interaction (SCI) calculations (with tens +of millions of determinants in the reference space), as well as the multiconfigurational $n$-electron valence state perturbation theory (NEVPT2) method. All these approaches are applied in combination with diffuse-containing +atomic basis sets. For all transitions, we report at least CC3/\emph{aug}-cc-pVQZ vertical excitation energies as well as CC3/\emph{aug}-cc-pVTZ oscillator strengths for each dipole-allowed transition. We show that CC3 +almost systematically delivers transition energies in agreement with higher-level methods with a typical deviation of $\pm 0.04$ eV, except for transitions with a dominant double excitation character where the error is much larger. +The present contribution gathers a large, diverse and accurate set of more than 200 highly-accurate transition energies for states of various natures (valence, Rydberg, singlet, triplet, $n \ra \pis$, $\pi \ra \pis$, \ldots). +We use this series of theoretical best estimates to benchmark a series of popular methods for excited state calculations: CIS(D), ADC(2), CC2, STEOM-CCSD, EOM-CCSD, CCSDR(3), CCSDT-3, CC3, as well +as {\NEV}. The results of these benchmarks are compared to the available literature data. +\end{abstract} +\clearpage + +% +% I. Introduction +% +\section{Introduction} + +Accurately describing transition energies between the electronic ground state (GS) and excited states (ES) remains an important challenge in quantum chemistry. When dealing with large compounds in complex environments, +one is typically limited to the use of time-dependent density-functional theory (TD-DFT), \cite{Cas95,Ulr12b,Ada13a} a successful yet far from flawless approach. In particular, to perform TD-DFT calculations, one must +choose an ``appropriate'' exchange-correlation functional, which is difficult yet primordial as the impact of the exchange-correlation functional is exacerbated within TD-DFT as compared to DFT. \cite{Lau13} Such selection +can, of course, rely on the intrinsic features of the various exchange-correlation functional families, \eg, it is well-known that range-separated hybrids provide a more physically-sound description of long-range charge-transfer +transitions than semi-local exchange-correlation functionals. \cite{Dre04,Pea08} However, to obtain a quantitative assessment of the accuracy that can be expected from TD-DFT calculations, benchmarks cannot be avoided. +This is why so many assessments of TD-DFT performance for various ES properties are available. \cite{Lau13} + +While several of these benchmarks rely on experimental data as reference (typically band shapes \cite{Die04,Die04b,Avi13,Cha13,Lat15b,Mun15,Vaz15,San16b} or 0-0 energies +\cite{Die04b,Goe10a,Jac12d,Chi13b,Win13,Fan14b,Jac14a,Jac15b,Loo19b}), using theoretical best estimates (TBE) based on state-of-the-art computational methods \cite{Sch08,Sau09,Sil10b,Sil10c,Sch17,Loo18a} +are advantageous as they allow comparisons on a perfectly equal footing (same geometry, vertical transitions, no environmental effects, etc). In such a case, the challenge is in fact to obtain accurate TBE, as the +needed top-notch theoretical models generally come with a dreadful scaling with system size and, in addition, typically require large atomic basis sets to deliver transition energies close to the complete basis set (CBS) limit. \cite{Gin19} + +More than 20 years ago, Serrano-Andr\`es, Roos, and collaborators compiled an impressive series of reference transition energies for several typical conjugated organic molecules (butadiene, furan, pyrrole, tetrazine, \ldots). +\cite{Ful92,Ser93,Ser93b,Ser93c,Lor95b,Mer96,Mer96b,Roo96,Ser96b} To this end, they relied on experimental GS geometries and the complete-active-space second-order perturbation theory ({\CASPT}) approach with the largest +active spaces and basis sets one could dream of at the time. These {\CASPT} values were later used to assess the performance of TD-DFT combined with various exchange-correlation functionals, \cite{Toz99b,Bur02} and remained for +a long time the best theoretical references available on the market. However, beyond comparisons with experiments, which are always challenging when computing vertical transition energies, \cite{San16b} there was no approach +available at that time to ascertain the accuracy of these transition energies. \hl{Nowadays, it is of common knowledge that CASPT2 has the tendency of underestimating vertical excitation energies in organic molecules when IPEA shift +is not included. It is also known that the use of a standard value of 0.25 au for this IPEA shift may lead to overestimating of the transition energies making the use of this shift questionable.}\cite{Zob17} + +A decade ago, Thiel and coworkers defined TBE for 104 singlet and 63 triplet valence ES in 28 small and medium conjugated CNOH organic molecules. \cite{Sch08,Sil10b,Sil10c} These TBE were computed on MP2/6-31G(d) structures +with several levels of theory, notably {\CASPT} and various coupled cluster (CC) variants ({\CCD}, {\CCSD}, and {\CCT}). Interestingly, while the default theoretical protocol used by Thiel and coworkers to define their +first series of TBE was {\CASPT}, \cite{Sch08} the vast majority of their most recent TBE (the so-called ``TBE-2'' in Ref.~\citenum{Sil10c}) were determined at the {\CCT} level of theory with the \emph{aug}-cc-pVTZ (aVTZ) basis set, +often using a basis set extrapolation technique. More specifically, CC3/TZVP values were corrected for basis set incompleteness errors by the difference between the {\CCD}/{\AVTZ} and {\CCD}/TZVP results. \cite{Sil10b,Sil10c} +Many works have exploited Thiel's TBE for assessing low-order methods, +\cite{Sil08,Goe09,Jac09c,Roh09,Sau09,Jac10c,Jac10g,Sil10,Mar11,Jac11a,Hui11,Del11,Tra11,Pev12,Dom13,Dem13,Sch13b,Voi14,Har14,Yan14b,Sau15,Pie15,Taj16,Mai16,Ris17,Dut18,Hel19,Haa20} highlighting further +their value for the electronic structure community. In contrast, the number of extensions/improvements of this original set remains quite limited. For example, K\'ann\'ar and Szalay computed, in 2014, {\CCSDT}/TZVP reference energies +for 17 singlet states of six molecules. \cite{Kan14} Three years later, the same authors reported 46 {\CCSDT}/{\AVTZ} transition energies in small compounds containing two or three non-hydrogen atoms (ethylene, acetylene, formaldehyde, +formaldimine, and formamide). \cite{Kan17} + +Following the same philosophy, two years ago, we reported a set of 106 transition energies for which it was technically possible to reach the full configuration interaction (FCI) limit by performing high-order CC (up to {\CCSDTQP}) and selected +CI (SCI) calculations on {\CCT}/{\AVTZ} GS structures. \cite{Loo18a} We exploited these TBE to benchmark many ES methods. \cite{Loo18a} Among our conclusions, we found that {\CCSDTQ} yields near-{\FCI} quality excitation energies, +whereas we could not detect any significant differences between {\CCT} and {\CCSDT} transition energies, both being very accurate with mean absolute errors (MAE) as small as $0.03$ eV compared to {\FCI}. + +Although these conclusions agree well with earlier studies, \cite{Wat13,Kan14,Kan17} they obviously only hold for single excitations, \ie, transitions with $\Td$ in the $80$--$100\%$ range. Therefore, we also recently proposed a set of +20 TBE for transitions exhibiting a significant double-excitation character (\ie, with $\Td$ typically below $80\%$). \cite{Loo19c} Unsurprisingly, our results clearly evidenced that the error in CC methods is intimately related to the $\Td$ value. +For example, for the ES with a significant yet not dominant double excitation character [such as the infamous $A_g$ ES of butadiene ($\Td = 75\%$)] CC methods including triples deliver rather accurate estimates (MAE of $0.11$ eV with {\CCT} +and $0.06$ eV with {\CCSDT}), surprisingly outperforming second-order multi-reference schemes such as {\CASPT} or the generally robust $n$-electron valence state perturbation theory ({\NEV}). In contrast, for ES with a dominant double +excitation character, \eg, the low-lying $(n,n) \ra (\pis,\pis)$ excitation in nitrosomethane ($\Td = 2\%$), single-reference methods (not including quadruples) have been found to be unsuitable with MAEs of $0.86$ and $0.42$ eV for {\CCT} +and {\CCSDT}, respectively. In this case, multiconfigurational methods are in practice required to obtain accurate results. \cite{Loo19c} + +A clear limit of our 2018 work \cite{Loo18a} was the size of the compounds put together in our set. These were limited to $1$--$3$ non-hydrogen atoms, hence introducing a potential ``chemical'' bias. Therefore, we have decided, in the +present contribution, to consider larger molecules with organic compounds encompassing 4, 5, and 6 non-hydrogen atoms. For such systems, performing {\CCSDTQ} calculations with large one-electron basis sets is elusive. Moreover, +the convergence of the {\SCI} energy with respect to the number of determinants is obviously slower for these larger compounds, hence extrapolating to the {\FCI} limit with an error of $\sim 0.01$ eV is rarely achievable in practice. +Consequently, the ``brute-force'' determination of {\FCI}/CBS estimates, as in our earlier work, \cite{Loo18a} is definitely out of reach here. Anticipating this problem, we have recently investigated bootstrap CBS extrapolation techniques. +\cite{Loo18a,Loo19c} In particular, we have demonstrated that, following an ONIOM-like scheme, \cite{Chu15} one can very accurately estimate such limit by correcting high-level values obtained in a small basis by the difference between +{\CCT} results obtained in a larger basis and in the same small basis.\cite{Loo18a} We globally follow such strategy here. In addition, we also perform {\NEV} calculations in an effort to check the consistency of our estimates. This is particularly +critical for ES with intermediate $\Td$ values. Using this protocol, we define a set of more than 200 \emph{aug}-cc-pVQZ reference transition energies, most being within $\pm 0.03$ eV of the {\FCI} limit. These reference energies are obtained +on {\CCT}/{\AVTZ} geometries and additional basis set corrections (up to quadruple-$\zeta$ at least) are also provided for {\CCT}. Together with the results obtained in our two earlier works, \cite{Loo18a,Loo19c} the present TBE will +hopefully contribute to climb a rung higher on the ES accuracy ladder. + +% +% II. Computational Details +% +\section{Computational Details} +\label{sec-met} + +Unless otherwise stated, all transition energies are computed in the frozen-core approximation (with a large core for the sulfur atoms). Pople's {\Pop} and Dunning's \emph{aug}-cc-pVXZ (X $=$ D, T, Q, and 5) atomic basis sets are systematically +employed in our excited-state calculations. In the following, we employ the aVXZ shorthand notations for these diffuse-containing basis sets. \hl{We note that an alternative family of more compact diffuse basis sets (such as \emph{jun}-cc-pVTZ) have +been proposed by Truhlar and coworkers.}\cite{Pap11} \hl{Such variants could be better suited to reach CBS-quality transition energies at a smaller computational cost. As we intend to provide benchmark values here, we nevertheless stick to the +original DunningÕs bases, which are directly available in almost any quantum chemistry codes.} Various statistical quantities are reported in the remaining of this paper: the mean signed error (MSE), +mean absolute error (MAE), root mean square error (RMSE), standard deviation of the errors (SDE), as well as the positive [\MaxP] and negative [\MaxN] maximum errors. Here, we globally follow the same procedure as in Ref.~\citenum{Loo18a}, +so that we only briefly outline the various theoretical methods that we have employed in the subsections below. + +\subsection{Geometries} + +\hl{The molecules considered herein are displayed in Scheme} \ref{Sch-1}. +Consistently with our previous work, \cite{Loo18a} we systematically use {\CCT}/{\AVTZ} GS geometries obtained without applying the frozen-core approximation. The cartesian coordinates (in bohr) of each compound can be found in the +Supporting Information (SI). Several structures have been extracted from previous contributions, \cite{Bud17,Jac18a,Bre18a} whereas the missing structures were optimized using DALTON \cite{dalton} and/or CFOUR, \cite{cfour} applying +default parameters in both cases. + + +\begin{scheme}[htp] + \begin{centering} + \includegraphics[scale=0.8,viewport=2cm 9.5cm 19cm 27.5cm,clip]{Scheme-1.pdf} + \end{centering} + \caption{\hl{Representation of the considered compounds.}} + \label{Sch-1} +\end{scheme} + + +\subsection{Selected Configuration Interaction} + +Because SCI methods are less widespread than the other methods mentioned in the Introduction, we shall detail further their main features. +All the SCI calculations have been performed in the frozen-core approximation with the latest version of QUANTUM PACKAGE \cite{Gar19} using the Configuration Interaction using a Perturbative Selection made Iteratively (CIPSI) algorithm to select the +most important determinants in the FCI space. Instead of generating all possible excited determinants like a conventional CI calculation, the iterative CIPSI algorithm performs a sparse exploration of the FCI space via a selection of the most relevant +determinants using a second-order perturbative criterion. At each iteration, the variational (or reference) space is enlarged with new determinants. CIPSI can be seen as a deterministic version of the FCIQMC algorithm developed by Alavi and +coworkers. \cite{Boo09} We refer the interested reader to Ref.~\citenum{Gar19} where our implementation of the CIPSI algorithm is detailed. + +Excited-state calculations are performed within a state-averaged formalism which means that the CIPSI algorithm select determinants simultaneously for the GS and ES. Therefore, all electronic states share the same set of determinants with different CI coefficients. +Our implementation of the CIPSI algorithm for ES is detailed in Ref.~\citenum{Sce19}. For each system, a preliminary SCI calculation is performed using Hartree-Fock orbitals in order to generate SCI wavefunctions with at least 5,000,000 determinants. +State-averaged natural orbitals are then computed based on this wavefunction, and a new, larger SCI calculation is performed with this new set of orbitals. This has the advantage to produce a smoother and faster convergence of the SCI energy towards the FCI limit. +For the largest systems, an additional iteration is sometimes required in order to obtain better quality natural orbitals and hence well-converged calculations. + +The total SCI energy is defined as the sum of the (zeroth-order) variational energy (computed via diagonalization of the CI matrix in the reference space) and a second-order perturbative correction which takes into account the external determinants, \ie, +the determinants which do not belong to the variational space but are linked to the reference space via a non-zero matrix element. The magnitude of this second-order correction, $E^{(2)}$, provides a qualitative idea of the ``distance'' to the FCI limit. +For maximum efficiency, the total SCI energy is linearly extrapolated to $E^{(2)} = 0$ (which effectively corresponds to the FCI limit) using the two largest SCI wavefunctions. These extrapolated total energies (simply labeled as FCI in the remaining of the paper) +are then used to compute vertical excitation energies. Although it is not possible to provide a theoretically-sound error bar, we estimate the extrapolation error by the difference in excitation energy between the largest SCI wavefunction and its corresponding +extrapolated value. We believe that it provides a very safe estimate of the extrapolation error. Additional information about the SCI wavefunctions and excitation energies as well as their extrapolated values can be found in the SI. + +\subsection{NEVPT2} + +The {\NEV} calculations have been performed with MOLPRO \cite{molpro} within the partially-contracted scheme ({\PNEV}), which is theoretically superior to its strongly-contracted version due to the larger number of perturbers and greater flexibility. \cite{Ang01,Ang01b,Ang02} +These NEVPT2 calculations are performed on top of a state-averaged complete-active-space self-consistent field calculation always including at least the ground state with the excited state of interest +Active spaces carefully chosen and tailored for the desired transitions +have been selected. The definition of the active space considered for each system as well as the number of states in the state-averaged calculation is provided in the SI. + +\subsection{Other wavefunction calculations} + +For the other levels of theory, we apply a variety of programs, namely, CFOUR,\cite{cfour} DALTON,\cite{dalton} GAUSSIAN,\cite{Gaussian16} ORCA,\cite{Nee12} MRCC,\cite{Rol13,mrcc} and Q-CHEM. \cite{Sha15} CFOUR is used for + {\CCT}, \cite{Chr95b,Koc97} CCSDT-3, \cite{Wat96,Pro10} {\CCSDT} \cite{Nog87} and {\CCSDTQ}\cite{Kuc91}; Dalton for {\CCD}, \cite{Chr95,Hat00} {\CCSD},\cite{Pur82} CCSDR(3), \cite{Chr96b} and {\CCT} \cite{Chr95b,Koc97}; Gaussian +for CIS(D); \cite{Hea94,Hea95} ORCA for the similarity-transformed (ST) equation-of-motion (EOM) CCSD ({\STEOM})\cite{Noo97,Dut18}; MRCC for {\CCSDT} \cite{Nog87} and {\CCSDTQ}; \cite{Kuc91} and Q-Chem for {\AD}. \cite{Dre15} +Default program settings were applied. We note that for {\STEOM} we only report states that are characterized by an active character percentage of $98\%$ or larger. \hl{In all the software mentioned above, point group symmetry was +systematically employed to reduce the computational effort. It should be noted that we do not perform "GS" CC calculations in a specific symmetry to deduce ES energies. All the CC results reported below correspond to excited-state calculations +within the EOM or linear-response (LR) formalisms, both delivering strictly identical results for transition energies. These formalisms are also applied to get the triplet ES energies directly from the closed-shell singlet GS. In other words, all our +calculations systematically consider a restricted closed-shell ground state. Finally, the reported CC3 oscillator strengths have been determined within the LR formalism.} + +% +% III. Results & Discussion +% +\section{Main results} +\label{sec-res} + +In the following, we present results obtained for molecules containing four, five, and six (non-hydrogen) atoms. In all cases, we test several atomic basis sets and push the CC excitation order as high as technically possible. +Given that the {\SCI} energy converges rather slowly for these systems, we provide an estimated error bar for these extrapolated {\FCI} values (\emph{vide supra}). In most cases, these extrapolated FCI reference data +are used as a ``safety net'' to demonstrate the overall consistency of the various approaches rather than as definitive reference values (see next Section). As a further consistency check, we also report {\NEV}/{\AVTZ} excitation +energies for all states. We underline that, except when specifically discussed, all ES present a dominant single-excitation character (see also next Section), so that we do not expect serious CC breakdowns. This is especially +true for triplet ES that are known to be characterized by very large $\Td$ values in the vast majority of the cases. \cite{Sch08} Consequently, we concentrate most of our computational effort on the obtention of accurate transition +energies for singlet states. To assign the different ES, we use literature data, as well as the usual criteria, \ie, relative energies, spatial and spin symmetries, compositions from the underlying molecular orbitals, and oscillator strengths. +This allows clear-cut assignments for the vast majority of the cases. There are however some state/method combinations for which strong mixing between ES of the same symmetry makes unambiguous assignments almost impossible. + +\subsection{Molecules with four non-hydrogen atoms} + +\subsubsection{Cyanoacetylene, cyanogen, and diacetylene} + +\begin{sidewaystable}[htp] +\caption{\small Vertical transition energies (in eV) of cyanoacetylene, cyanogen, and diacetylene. All states have a valence $\pi \ra \pis$ character.} +\label{Table-1} + \begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}} +\hline + \mc{14}{c}{Cyanoacetylene}\\ + & \mc{4}{c}{\Pop} & \mc{4}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{\AVQZ} & \mc{1}{c}{\AVPZ} & \mc{2}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV} & {\CCT} & {\CCT}& Th.$^a$ & Exp.$^b$ \\ +\hline +$^1\Sigma^-$ &6.02&6.04&6.02&6.02$\pm$0.01 &5.92&5.92&5.91&5.84$\pm$0.09 &5.80&5.81&5.78& 5.79 &5.79 &5.46&4.77\\ +$^1\Delta$ &6.29&6.31&6.29&6.28$\pm$0.01 &6.17&6.19&6.17&6.14$\pm$0.05 &6.08&6.09&6.10& 6.06 &6.06 &5.81&5.48\\ +$^3\Sigma^+$ &4.44&4.45& &4.45$\pm$0.03 &4.43&4.43& &4.41$\pm$0.06 &4.45&4.44&4.45& 4.46 &4.47 &&\\ +$^3\Delta$ &5.35&5.34& &5.32$\pm$0.03 &5.28&5.27& &5.20$\pm$0.08 &5.22&5.21&5.19& 5.22 &5.22 &&\\ +$^1A''$[F]$^c$ &3.70&3.72&3.70&3.67$\pm$0.03 &3.60&3.62&3.60&3.59$\pm$0.02 &3.54&3.56&3.50& 3.54 & &&\\ +\hline + \mc{14}{c}{Cyanogen}\\ + & \mc{4}{c}{\Pop} & \mc{4}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{\AVQZ} & \mc{1}{c}{\AVPZ} & \mc{1}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^d$ \\ +\hline +$^1\Sigma_u^-$ &6.62&6.63&6.62&6.58$\pm$0.03 &6.52&6.52&6.51&6.44$\pm$0.08 &6.39&6.40&6.32& 6.38 &6.38 &5.63\\ +$^1\Delta_u$ &6.88&6.89&6.88&6.87$\pm$0.02 &6.77&6.78&6.77&6.74$\pm$0.04 &6.66&6.67&6.66& 6.64 &6.64 &5.99\\ +$^3\Sigma_u^+$ &4.92&4.92&4.94&4.91$\pm$0.06 &4.89&4.89& &4.87$\pm$0.07 &4.90&4.89&4.88& 4.91 &4.91 &4.13\\ +$^1\Sigma_u^-$[F]$^c$ &5.27&5.28&5.26&5.31$\pm$0.05 &5.19&5.20&5.18&5.26$\pm$0.09 &5.06&5.07&4.97& 5.05 &5.05 & \\ +\hline + \mc{14}{c}{Diacetylene}\\ + & \mc{4}{c}{\Pop} & \mc{4}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{\AVQZ} & \mc{1}{c}{\AVPZ} & \mc{1}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^e$ \\ +\hline +$^1\Sigma_u^-$ &5.57&5.58&5.56&5.52$\pm$0.06 &5.44&5.45&5.43&5.47$\pm$0.02 &5.34&5.35&5.33& 5.33 &5.33 &4.81\\ +$^1\Delta_u$ &5.83&5.85& &5.84$\pm$0.01 &5.69&5.70&5.69&5.69$\pm$0.02 &5.61&5.62&5.61& 5.60 &5.60 &5.06\\ +$^3\Sigma_u^+$ &4.07&4.08&4.09&4.04$\pm$0.07 &4.06&4.06& &4.07$\pm$0.04 &4.08& &4.08& 4.10 &4.11 &2.7 \\ +$^3\Delta_u$ &4.93&4.93&4.92&4.94$\pm$0.01 &4.86&4.85& &4.85$\pm$0.02 &4.80&4.79&4.78& 4.80 &4.80 &3.21\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.2 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Luo08};} +$^b${Experimental 0-0 energies from Refs.~\citenum{Job66a} and \citenum{Job66b} (vacuum UV experiments);} +$^c${Vertical fluorescence energy of the lowest excited state;} +$^d${Experimental 0-0 energies from Refs.~\citenum{Cal63} ($^3\Sigma_u^+$), \citenum{Bel69} ($^1\Sigma_u^-$), and \citenum{Fis72} ($^1\Delta_u$), all analyzing vacuum electronic spectra;} +$^e${Experimental 0-0 energies from Ref.~\citenum{Hai79} (singlet ES, vacuum UV experiment) and Ref.~\citenum{All84} (triplet ES, EELS). In the latter contribution, the $2.7$ eV value for the $^3\Sigma_u^+$ +state is the onset, whereas an estimate of the vertical energy ($4.2 \pm 0.2$ eV) is given for the $^3\Delta_u$ state.} +\end{footnotesize} +\end{flushleft} +\end{sidewaystable} + +The ES of these three closely related linear molecules containing two triple bonds have been quite rarely theoretically investigated, \cite{Fis03,Pat06,Luo08,Loo18b,Loo19a} though (rather old) experimental measurements of their +0-0 energies are available for several ES. \cite{Cal63,Job66a,Job66b,Bel69,Fis72,Har77,Hai79,All84} Our main results are collected in Tables \ref{Table-1} and S1. We consider only low-lying valence $\pi \ra \pis$ transitions, which +are all characterized by a strongly dominant single excitation nature ($\Td > 90\%$, \emph{vide infra}). For cyanoacetylene, the {\FCI}/{\Pop} estimates come with small error bars, and one notices an excellent agreement between +these values and their {\CCSDTQ} counterparts, a statement holding for the Dunning double-$\zeta$ basis set results for which the {\FCI} uncertainties are however larger. Using the {\CCSDTQ} values as references, it appears +that the previously obtained {\CASPT} estimates\cite{Luo08} are, as expected, too low and that the {\CCT} transition energies are slightly more accurate than their CCSDT counterparts, although all CC estimates of Table \ref{Table-1} +come, for a given basis set, in a very tight energetic window. There is also a very neat agreement between the CC/{\AVTZ} and {\NEV}/{\AVTZ}. All these facts provide strong evidences that the CC estimates can be fully trusted for +these three linear systems. The basis set effects are quite significant for the valence ES of cyanoacetylene with successive drops of the transition energies by approximately $0.10$ eV, when going from {\Pop} to {\AVDZ}, and from +{\AVDZ} to {\AVTZ}. The lowest triplet state appears less basis set sensitive, though. As expected, extending further the basis set size (to quadruple- and quintuple-$\zeta$) leaves the results pretty much unchanged. The same +observation holds when adding a second set of diffuse functions, or when correlating the core electrons (see the SI). Obviously, both cyanogen and diacetylene yield very similar trends, with limited methodological effects and quite +large basis set effects, except for the $^1\Sigma_g^+ \ra {} ^3\Sigma_u^+$ transitions. We note that all CC3 and CCSDT values are, at worst, within $\pm 0.02$ eV of the {\FCI} window, \ie, all methods presented in Table \ref{Table-1} +provide very consistent estimates. For all the states reported in this Table, the average absolute deviation between {\NEV}/{\AVTZ} and {\CCT}/{\AVTZ} ({\CCSDT}/{\AVTZ}) is as small as $0.02$ ($0.03$) eV, the lowest absorption and +emission energies of cyanogen being the only two cases showing significant deviations. As a final note, all our vertical absorption (emission) energies are significantly larger (smaller) than the experimentally measured 0-0 energies, +as they should. We refer the interested reader to previous works, \cite{Fis03,Loo19a} for comparisons between theoretical ({\CASPT} and {\CCT}) and experimental 0-0 energies for these three compounds. + + +\subsubsection{Cyclopropenone, cyclopropenethione, and methylenecyclopropene} + +These three related compounds present a three-membered $sp^2$ carbon cycle conjugated to an external $\pi$ bond. While the ES of methylenecyclopropene have regularly been investigated with theoretical tools in the past, +\cite{Mer96,Roo96,Car10b,Lea12,Gua13,Dad14,Gua14,Sch17,Bud17} the only investigations of vertical transitions we could find for the two other derivatives are a detailed {\CASPT} study of Serrano-Andr\'es and +coworkers in 2002, \cite{Ser02} and a more recent work reporting the three lowest-lying singlet states of cyclopropenone at the {\CASPT}/6-31G level.\cite{Liu14b} + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) for cyclopropenone, cyclopropenethione, and methylenecyclopropene.} +\label{Table-2} + \begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{.9cm}p{1.1cm}p{1.4cm}|p{.5cm}p{1.1cm}|p{.5cm}p{.9cm}p{1.2cm}|p{.6cm}p{.6cm}p{.6cm}} +\hline + \mc{12}{c}{Cyclopropenone}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{2}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^a$ & Exp.$^b$ \\ +\hline +$^1B_1 (n \ra \pis)$ &4.32&4.34&4.36& 4.38$\pm$0.02 &4.22&4.23 &4.21&4.24&4.04 &4.25&4.13 \\%4.50 in Liu14b MS-CASPT2/6-31G +$^1A_2 (n \ra \pis)$ &5.68&5.65&5.65& 5.64$\pm$0.06 &5.59&5.56 &5.57&5.55&5.85 &5.59&5.5 \\%5.18 in Liu14b +$^1B_2 (n \ra 3s)$ &6.39&6.38&6.41& &6.21&6.19 &6.32&6.31&6.51 &6.90&6.22 \\%6.44 in Liu14b +$^1B_2 (\pi \ra \pis$) &6.70&6.67&6.68& &6.56&6.54 &6.54&6.53&6.82 &5.96&6.1 \\ +$^1B_2 (n \ra 3p)$ &6.92&6.91&6.94& &6.88&6.86 &6.96&6.95&7.07 &7.24&6.88 \\ +$^1A_1 (n \ra 3p)$ &7.00&7.00&7.03& &6.88&6.87 &7.00&6.99&7.28 &7.28& \\ +$^1A_1 (\pi \ra \pis)$ &8.51&8.49&8.51& &8.32&8.29 &8.28&8.26&8.19 &7.80&$\sim$8.1 \\ +$^3B_1 (n \ra \pis)$ &4.02&4.03& & 4.00$\pm$0.07 &3.90&3.92 &3.91&3.93&3.51 &4.05& \\ +$^3B_2 (\pi \ra \pis)$ &4.92&4.92& & 4.95$\pm$0.00 &4.90&4.89 &4.89&4.88&5.10 &4.81& \\ +$^3A_2 (n \ra \pis)$ &5.48&5.44& & &5.38&5.35 &5.37&5.35&5.60 &5.56& \\ +$^3A_1 (\pi \ra \pis)$ &6.89&6.88& & &6.79&6.78 &6.83&6.79&7.16 &6.98& \\ +\hline + \mc{12}{c}{Cyclopropenethione}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{2}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^a$ \\ +\hline +$^1A_2 (n \ra \pis)$ &3.46&3.44&3.44& 3.45$\pm$0.01 &3.47&3.45 &3.43&3.41&3.52 &3.23 & \\ +$^1B_1 (n \ra \pis)$ &3.45&3.44&3.45& 3.44$\pm$0.05 &3.42&3.42 &3.43&3.44&3.50 &3.47 & \\ +$^1B_2 (\pi \ra \pis)$ &4.67&4.64&4.62& 4.59$\pm$0.09 &4.66&4.64 &4.64&4.62&4.77 &4.34 & \\ +$^1B_2 (n \ra 3s)$ &5.26&5.24&5.27& &5.23&5.21 &5.34&5.31&5.35 &4.98 & \\ +$^1A_1 (\pi \ra \pis)$ &5.53&5.52&5.51& &5.52&5.50 &5.49&5.47&5.54 &5.52 & \\ +$^1B_2 (n \ra 3p)$ &5.83&5.81&5.83& &5.86&5.84 &5.93&5.90&5.99 &5.88 & \\ +$^3A_2 (n \ra \pis)$ &3.33&3.31& & 3.29$\pm$0.03 &3.34&3.32 &3.30& &3.38 &3.20 & \\ +$^3B_1 (n \ra \pis)$ &3.34&3.33& & &3.30&3.30 &3.31&3.32&3.40 &3.30 & \\ +$^3B_2 (\pi \ra \pis)$ &4.01&4.00& & 4.03$\pm$0.03 &4.03&4.02 &4.02& &4.17 &3.86 & \\ +$^3A_1 (\pi \ra \pis)$ &4.06&4.04& & &4.09&4.07 &4.03& &4.13 &3.99 & \\ +\hline + \mc{12}{c}{Methylenecyclopropene}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV}& Th.$^c$ & Th.$^d$ & Exp.$^e$\\ +\hline +$^1B_2 (\pi \ra \pis)$ &4.38&4.37&4.34& 4.32$\pm$0.03 &4.32&4.31 &4.31&4.31 &4.37 &4.13&4.36 &4.01\\ +$^1B_1 (\pi \ra 3s)$ &5.65&5.66&5.66& &5.35&5.35 &5.44&5.44 &5.49 &5.32&5.44 &5.12\\ +$^1A_2 (\pi \ra 3p)$ &5.97&5.98&5.98& 5.92$\pm$0.10 &5.86&5.88 &5.95&5.96 &6.00 &5.83& &\\ +$^1A_1(\pi \ra \pis)$$^f$ &6.17&6.18&6.17& 6.20$\pm$0.01 &6.15&6.15 &6.13&6.13 &6.36 & &6.13 &6.02\\ +$^3B_2 (\pi \ra \pis)$ &3.50&3.50& & 3.44$\pm$0.06 &3.49&3.49$^g$&3.50&3.49 &3.66 &3.24& &\\ +$^3A_1 (\pi \ra \pis)$ &4.74&4.74& & 4.67$\pm$0.10 &4.74&4.74$^g$&4.74& &4.87 &4.52& &\\ +\hline +\end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Ser02};} +$^b${Electron impact experiment from Ref.~\citenum{Har74}. Note that the $5.5$ eV peak was assigned differently in the original paper, and we follow here the analysis of Serrano-Andr\'es, \cite{Ser02} +whereas the $6.1$ eV assignment was ``supposed'' in the original paper; experimental $\lambda_{\mathrm{max}}$ have been measured at $3.62$ eV and $6.52$ eV for the $^1B_1$ ($n \ra \pis$) and +$^1B_2$ ($\pi \ra \pis$) transitions, respectively; \cite{Bre72}} +$^c${{\CASPT} results from Refs.~\citenum{Mer96} and \citenum{Roo96};} +$^d${{\CCT} results from Ref.~\citenum{Sch17};} +$^e${$\lambda_{\mathrm{max}}$ in pentane at $-78^o$C from Ref.~\citenum{Sta84};} +$^f${Significant state mixing with the $^1A_1$($\pi \ra 3p$) transition, yielding unambiguous attribution difficult;} +$^g${As can be seen in the SI, our {\FCI}/{\AVDZ} estimates are $3.45 \pm 0.04$ and $4.79 \pm 0.02$ eV for the two lowest triplet states of methylenecyclopropene hinting that the CC3 and CCSDT +results might be slightly too low for the second transition. } +\end{footnotesize} +\end{flushleft} +\end{table} + + +Our results are listed in Tables \ref{Table-2} and S2. As above, considering the {\Pop} basis set, we notice very small differences between {\CCT}, {\CCSDT}, and {\CCSDTQ}, the latter method giving transition energies +systematically falling within the {\FCI} extrapolation incertitude, except in one case (the lowest totally symmetric state of methylenecyclopropene for which the {\CCSDTQ} value is ``off'' by $0.02$ eV only). Depending on the state, it is +either {\CCT} or {\CCSDT} that is closest to {\CCSDTQ}. In fact, considering the {\CCSDTQ}/{\Pop} data listed in Table \ref{Table-2} as reference, the MAE of {\CCT} and {\CCSDT} are $0.019$ and $0.016$ eV, respectively, +hinting that the improvement brought by the latter, more expensive method is limited for these three compounds. For the lowest $B_2$ state of methylenecyclopropene, one of the most challenging cases ($\Td = 85\%$), +it is clear from the {\FCI} value that only {\CCSDTQ} is energetically close, the {\CCT} and {\CCSDT} results being slightly too large by $\sim 0.05$ eV. It seems reasonable to believe that the same observation can be made for the corresponding state of +cyclopropenethione, although in this case the FCI error bar is too large, which prevents any definitive conclusion. Interestingly, at the {\CCT} level of theory, the rather small {\Pop} basis set provides data within $0.10$ eV of the CBS limit for $80\%$ of +the transitions. There are, of course, exceptions to this rule, \eg, the strongly dipole-allowed $^1A_1 (\pi \ra \pis)$ ES of cyclopropenone and the $^1B_1(\pi \ra 3s)$ ES of methylenecyclopropene which are significantly +over blueshifted with the Pople basis set (Table S2). For cyclopropenone, our {\CCSDT}/{\AVTZ} estimates do agree reasonably well with the {\CASPT} data of Serrano-Andr\'es, except for the $^1B_2 (\pi \ra \pis)$ state +that we locate significantly higher in energy and the three Rydberg states that our CC calculations predict at significantly lower energies. The present {\NEV} results are globally in better agreement with the CC values, +though non-negligible deviations pertain. Even if comparisons with experiment should be made very cautiously, we note that, for the Rydberg states, the present CC data are clearly more consistent with the electron +impact measurements\cite{Har74} than the original {\CASPT} values. For cyclopropenethione, we typically obtain transition energies in agreement or larger than those obtained with {\CASPT}, \cite{Ser02} though there is no obvious relationship between the +valence/Rydberg nature of the ES and the relative {\CASPT} error. The average absolute deviation between our {\NEV} and {\CCT} results is $0.08$ eV only. Finally, in the case of methylenecyclopropene, our values logically agree +very well with the recent estimates of Schwabe and Goerigk, \cite{Sch17} obtained at the {\CCT}/{\AVTZ} level of theory on a different geometry. As anticipated, the available {\CASPT} values, \cite{Mer96,Roo96} \hl{determined without IPEA shift,} appear too +low as compared to the present {\NEV} and {\CCSDT} values. For this compound, the available experimental data are based on the wavelength of maximal absorption determined in condensed phase. \cite{Sta84} Hence, only a +qualitative match is reached between theory and experiment. + +\subsubsection{Acrolein, butadiene, and glyoxal} + +Let us now turn our attention to the excited states of three pseudo-linear $\pi$-conjugated systems that have been the subject to several investigations in the past, namely, acrolein, \cite{Aqu03,Sah06,Car10b,Lea12,Gua13,Mai14,Aza17b,Sch17,Bat17} +butadiene, \cite{Dal04,Bog04,Sah06,Sch08,Sil10c,Li11,Wat12,Dad12,Lea12,Ise12,Ise13,Sch17,Shu17,Sok17,Chi18,Cop18,Tra19,Loo19c} and glyoxal. \cite{Sta97b,Koh03,Hat05c,Sah06,Lea12,Poo14,Sch17,Aza17b,Loo18b} +Among these works, it is worth highlighting the detailed theoretical investigation of Saha, Ehara, and Nakatsuji, who reported a huge number of ES for these three systems using a coherent theoretical protocol based on the symmetry-adapted-cluster +configuration interaction (SAC-CI) method. \cite{Sah06} In the following, these three molecules are considered in their most stable \emph{trans} conformation. Our results are listed in Tables \ref{Table-3} and S3. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of acrolein, butadiene, and glyoxal.} +\label{Table-3} + \begin{footnotesize} +\begin{tabular}{p{2.9cm}|p{.5cm}p{.9cm}p{1.1cm}p{1.45cm}|p{.5cm}p{1.1cm}|p{.5cm}p{.9cm}p{1.2cm}|p{.6cm}p{.6cm}p{.6cm}} +\hline + \mc{12}{c}{Acrolein}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^a$ & Th.$^b$ & Exp.$^c$ \\ +\hline +$^1A'' (n \ra \pis)$ &3.83&3.80& &3.85$\pm$0.01&3.77&3.74& 3.74&3.73&3.76 &3.63&3.83&3.71 \\ +$^1A' (\pi \ra \pis)$ &6.83&6.86& &6.59$\pm$0.05$^f$&6.67&6.70& 6.65&6.69&6.67 &6.10&6.92&6.41 \\ +$^1A'' (n \ra \pis)$ &6.94&6.89& & &6.75&6.72& 6.75& &7.16 &6.26&7.40& \\ +$^1A' (n \ra 3s)$ &7.22&7.23& & &6.99&7.00& 7.07& &7.05 &6.97&7.19&7.08 \\ +$^3A'' (n \ra \pis)$ &3.55&3.53& &3.60$\pm$0.01&3.47&3.45& 3.46& &3.46 &3.39&3.61& \\ +$^3A' (\pi \ra \pis)$ &3.94&3.95& &3.98$\pm$0.03&3.95&3.95& 3.94& &3.95 &3.81&3.87& \\ +$^3A' (\pi \ra \pis)$ &6.25&6.23& & &6.22&6.21& 6.19& &6.23 & &6.21& \\ +$^3A'' (n \ra \pis)$ &6.81&6.74& & &6.60& & 6.61& &6.83 & &7.36& \\ +\hline + \mc{12}{c}{Butadiene}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^b$ & Th.$^d$ & Exp$^e$ \\ +\hline +$^1B_u (\pi \ra \pis)$ &6.41&6.43&6.41&6.41$\pm$0.02 &6.25&6.27& 6.22&6.24 &6.68 &6.33&6.36&5.92\\ +$^1B_g (\pi \ra 3s)$ &6.53&6.55&6.54& &6.26&6.27& 6.33&6.34 &6.44 &6.18&6.32&6.21\\ +$^1A_g (\pi \ra \pis)$ &6.73&6.63&6.56&6.55$\pm$0.04$^f$ &6.68&6.59& 6.67&6.60 &6.70 &6.56&6.60& \\ +$^1A_u (\pi \ra 3p)$ &6.87&6.89&6.87& &6.57&6.59& 6.64&6.66 &6.84 &6.45&6.56&6.64\\ +$^1A_u (\pi \ra 3p)$ &6.93&6.95&6.94&6.95$\pm$0.01 &6.73&6.74& 6.80&6.81 &7.01 &6.65&6.74&6.80\\ +$^1B_u (\pi \ra 3p)$ &7.98&8.00&7.98& &7.86&7.87& 7.68& &7.45 &7.08&7.02&7.07\\ +$^3B_u (\pi \ra \pis)$ &3.35&3.36& &3.37$\pm$0.03 &3.36&3.36& 3.36& &3.40 &3.20& &3.22\\ +$^3A_g (\pi \ra \pis)$ &5.22&5.22& & &5.21&5.21& 5.20& &5.30 &5.08& &4.91\\ +$^3B_g (\pi \ra 3s)$ &6.46&6.47& &6.40$\pm$0.03 &6.20&6.21& 6.28& &6.38 &6.14& &\\ +\hline + \mc{12}{c}{Glyoxal}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^b$ & Th.$^g$ & Exp.$^h$\\ +\hline +$^1A_u (n \ra \pis)$ &2.94&2.94&2.94& 2.93$\pm$0.03 &2.90&2.90& 2.88&2.88 &2.90 &3.10&2.93 &2.8 \\ +$^1B_g (n \ra \pis)$ &4.34&4.32&4.31&4.28$\pm$0.06 &4.30&4.28& 4.27&4.25 &4.30 &4.68&4.39 &$\sim$4.4\\ +$^1A_g (n,n \ra \pis,\pis)$&6.74&6.24&5.67&5.60$\pm$0.09$^f$ &6.70&6.22& 6.76&6.35 &5.52 &5.66& &\\ +$^1B_g (n \ra \pis)$ &6.81&6.83&6.79& &6.59&6.61& 6.58&6.61 &6.64 &7.54&6.63 &7.45\\ +$^1B_u (n \ra 3p)$ &7.72&7.74&7.76& &7.55&7.56& 7.67&7.69 &7.84 &7.83&7.61 &$\sim$7.7\\ +$^3A_u (n \ra \pis)$ &2.55&2.55& &2.54$\pm$0.04 &2.49&2.49& 2.49&2.49 &2.49 &2.63& &2.5\\ +$^3B_g (n \ra \pis)$ &3.97&3.95& & &3.91&3.90& 3.90&3.89 &3.99 &4.12& &$\sim$3.8\\ +$^3B_u (\pi \ra \pis)$ &5.22&5.20& & &5.20&5.19& 5.17&5.15 &5.17 &5.35& &$\sim$5.2\\ +$^3A_g (\pi \ra \pis)$ &6.35&6.35& & &6.34&6.34& 6.30&6.30 &6.33 & & &\\ +\hline +\end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Aqu03};} +$^b${SAC-CI results from Ref.~\citenum{Sah06};} +$^c${Vacuum UV spectra from Ref.~\citenum{Wal45}; for the lowest state, the same $3.71$ eV value is reported in Ref.~\citenum{Bec70}.} +$^d${MR-AQCC results from Ref.~\citenum{Dal04}, theoretical best estimates listed for the lowest $B_u$ and $A_g$ states;} +$^e${Electron impact experiment from Refs.~\citenum{Fli78} and \citenum{Doe81} for the singlet states and from Ref.~\citenum{Mos73} for the two lowest triplet transitions; +note that for the lowest $B_u$ state, there is a vibrational structure with peaks at $5.76$, $5.92$, and $6.05$ eV;} +$^f${From Ref.~\citenum{Loo19c};} +$^g${{\CCT} results from Ref.~\citenum{Sch17};} +$^h${Electron impact experiment from Ref.~\citenum{Ver80} except for the second $^1B_g$ ES for which the value is from another work (see Ref.~\citenum{Rob85b}); note that +for the lowest $^1B_g$ ($^1B_u$) ES, a range of $4.2$--$4.5$ ($7.4$--$7.9$) eV is given in Ref.~\citenum{Ver80}. } +\end{footnotesize} +\end{flushleft} +\end{table} + +Acrolein, due to its lower symmetry and high density of ES with mixed characters, is challenging from a theoretical point of view, and {\CCSDTQ} calculations were technically impossible despite all our efforts. For the lowest $n \ra \pis$ +transitions of both spin symmetry, the {\FCI} estimates come with a tiny error bar, and it is obvious that the CC excitation energies are slightly too low, especially with {\CCSDT}. Nevertheless, at the exception of the second singlet +and triplet $A''$ ES, the {\CCT} and {\CCSDT} transition energies are within $\pm 0.03$ eV of each other. These $A''$ ES are also the only two transitions for which the discrepancies between {\CCT} and {\NEV} exceed $0.20$ eV. +This hints at a good accuracy for all other transitions. This statement is additionally supported by the fact that the present CC values are nearly systematically bracketed by previous {\CASPT} (lower bound)\cite{Aqu03} and SAC-CI (upper bound)\cite{Sah06} results, +consistently with the typical error sign of these two models. For the two lowest triplet states, the present {\CCT}/{\AVTZ} values are also within $\pm 0.05$ eV of recent MRCI estimates ($3.50$ and $3.89$ eV). \cite{Mai14} As +can be seen in Table S3, the {\AVTZ} basis set delivers excitation energies very close to the CBS limit: the largest variation when upgrading from {\AVTZ} to {\AVQZ} ($+0.04$ eV) is obtained for the second $^1A'$ Rydberg ES. As experimental data +are limited to measured UV spectra, \cite{Wal45,Bec70} one has to be ultra cautious in establishing TBE for acrolein (\emph{vide infra}). + +The nature and relative energies of the lowest bright $B_u$ and dark $A_g$ ES of butadiene have puzzled theoretical chemists for many years. It is beyond the scope of the present study to provide an exhaustive list of previous calculations +and experimental measurements for these two hallmark ES, and we refer the readers to Refs.~\citenum{Wat12} and \citenum{Shu17} for a general and broader overview. For the $B_u$ transition, we believe +that the most solid TBE is the $6.21$ eV value obtained by Watson and Chan using a computational strategy similar to ours. \cite{Wat12} Our {\CCSDT}/{\AVTZ} value of $6.24$ eV is obviously compatible with their reference value, and our TBE/CBS +value is actually $6.21$ eV as well (\emph{vide infra}). For the $A_g$ state, we believe that our previous basis set corrected {\FCI} estimate of $6.50$ eV \cite{Loo19c} remains the most accurate available to date. These two values are slightly lower +than the semi-stochastic heath-bath CI data obtained by Chien \emph{et al.} with a double-$\zeta$ basis and a slightly different geometry: $6.45$ and $6.58$ eV for $B_u$ and $A_g$, respectively. \cite{Chi18} For these two thoroughly studied ES, +one can of course find many other estimates, \eg, at the SAC-CI, \cite{Sah06} {\CCT}, \cite{Sil10c,Sch17} {\CASPT}, \cite{Sil10c} and {\NEV} \cite{Sok17} levels. Globally, for butadiene, we find an excellent coherence between the {\CCT}, {\CCSDT}, +and {\CCSDTQ} estimates, that all fall in a $\pm 0.02$ eV window. Unsurprisingly, this does not apply to the already mentioned $^1A_g$ ES that is $0.2$ and $0.1$ eV too high with the two former CC methods, a direct consequence of the large +electronic reorganization taking place during this transition. For all the other butadiene ES listed in Table \ref{Table-3}, both {\CCT} and {\CCSDT} can be trusted. We also note that the {\NEV} estimates are within $0.1$--$0.2$ eV of the CC values, +except for the lowest $B_u$ ES for which the associated excitation energy is highly dependent on the selected active space (see the SI). Finally, as can be seen in Table S3, {\AVTZ} produces near-CBS excitation energies for most ES. +However, a significant basis set effect exists for the Rydberg $^1B_u (\pi \ra 3p)$ ES with an energy lowering as large as $-0.12$ eV when going from {\AVTZ} to {\AVQZ}. For the record, we note that the available electron impact data +\cite{Mos73,Fli78,Doe81} provide the very same ES ordering as our calculations. + +Globally, the conclusions obtained for acrolein and butadiene pertain for glyoxal, \ie, highly consistent CC estimates, reasonable agreement between {\NEV} and {\CCT} values, and limited basis set effects beyond {\AVTZ}, except for the $^1B_u +(n \ra 3p)$ Rydberg state (see Tables \ref{Table-3} and S3). This Rydberg state also exhibits an unexpectedly large deviation of $0.04$ eV between {\CCT} and {\CCSDTQ}. More interestingly, glyoxal presents a genuine low-lying double ES +of $^1A_g$ symmetry. The corresponding $(n,n) \ra (\pis,\pis)$ transition is totally unseen by approaches that cannot model double excitations, \eg, TD-DFT, {\CCSD}, or {\AD}. Compared to the {\FCI} values, the {\CCT} and {\CCSDT} +estimates associated with this transition are too large by $\sim 1.0$ and $\sim 0.5$ eV, respectively, whereas both the {\CCSDTQ} and {\NEV} approaches are much closer, as already mentioned in our previous work. \cite{Loo19c} For the +other transitions, the present {\CCT} estimates are logically consistent with the values of Ref.~\citenum{Sch17} obtained with the same approach on a different geometry, and remain slightly lower than the SAC-CI estimates of Ref.~\citenum{Sah06}. +Once more, the experimental data \cite{Ver80,Rob85b} are unhelpful in view of the targeted accuracy. + +\subsubsection{Acetone, cyanoformaldehyde, isobutene, propynal, thioacetone, and thiopropynal} + +Let us now turn towards six other compounds with four non-hydrogen atoms. There are several earlier studies reporting estimates of the vertical transition energies for both acetone \cite{Gwa95,Mer96b,Roo96,Wib98,Toz99b,Wib02,Sch08,Sil10c,Car10,Pas12,Ise12,Gua13,Sch17} +and isobutene. \cite{Wib02,Car10,Ise12} To the best of our knowledge, for the four other compounds, the previous computational efforts were mainly focussed on the 0-0 energies of the lowest-lying states. \cite{Koh03,Hat05c,Sen11b,Loo18b,Loo19a} +There are also rather few experimental data available for these six derivatives. \cite{Bir73,Jud83,Bra74,Sta75,Joh79,Jud83,Jud84c,Rob85,Pal87,Kar91b,Xin93} +Our main results are reported in Tables \ref{Table-4} and S4. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of acetone, cyanonformaldehyde, isobutene, propynal, thioacetone, and thiopropynal.} +\label{Table-4} + \begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{.9cm}p{1.1cm}p{1.4cm}|p{.5cm}p{1.1cm}|p{.5cm}p{.9cm}p{1.2cm}|p{.6cm}p{.6cm}p{.6cm}} +\hline + \mc{12}{c}{Acetone}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^a$ & Th.$^b$ & Exp.$^c$ \\ +\hline +$^1A_2 (n \ra \pis)$ &4.55&4.52&4.53&4.60$\pm$0.05 &4.50&4.48& 4.48&4.46&4.48 &4.18&4.18&4.48\\ +$^1B_2 (n \ra 3s)$ &6.65&6.64&6.68& &6.31&6.30& 6.43&6.42&6.81 &6.58&6.58&6.36\\ +$^1A_2 (n \ra 3p)$ &7.83&7.83&7.87& &7.37&7.36& 7.45&7.43 &7.65 &7.34&7.34&7.36\\ +$^1A_1 (n \ra 3p)$ &7.81&7.81&7.84& &7.39&7.38& 7.48&7.48&7.75 &7.26&7.26&7.41\\ +$^1B_2 (n \ra 3p)$ &7.87&7.87&7.91& &7.56&7.55& 7.59&7.58 &7.91 &7.48&7.48&7.45\\ +$^3A_2 (n \ra \pis)$ &4.21&4.19& &4.18$\pm$0.04 &4.16&4.14& 4.15& &4.20 &3.90&3.90&4.15\\ +$^3A_1 (\pi \ra \pis)$ &6.32&6.30& & &6.31&6.28& 6.28& &6.28 &5.98&5.98&\\ +\hline + \mc{12}{c}{Cyanoformaldehyde}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{Litt.}\\\ +State & {\CCT} & {\CCSDT} & & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Exp$^d$ \\ +\hline +$^1A'' (n \ra \pis)$ &3.91&3.89& &3.92$\pm$0.02 &3.86&3.84&3.83 &3.81&3.98& 3.26\\ +$^1A'' (\pi \ra \pis)$ &6.64&6.67& &6.60$\pm$0.07 &6.51&6.54&6.42 &6.46&6.44& \\ +$^3A'' (n \ra \pis)$ &3.53&3.51& &3.48$\pm$0.06 &3.47&3.45&3.46 & &3.58& \\ +$^3A' (\pi \ra \pis)$ &5.07&5.07& & &5.03&5.03&5.01 & &5.35& \\ +\hline + \mc{12}{c}{Isobutene}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{3}{c}{Litt.}\\\ +State & {\CCT} & {\CCSDT} & & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Th.$^e$ & Exp.$^f$ & Exp.$^g$ \\ +\hline +$^1B_1 (\pi \ra 3s)$ &6.77&6.77& &6.78$\pm$0.08 &6.39&6.39& 6.45&6.46&6.63&6.40&6.15&6.17 \\ +$^1A_1 (\pi \ra 3p)$ &7.16&7.17& &7.16$\pm$0.02 &7.00&7.00& 7.00&7.01&7.20&6.96& &6.71 \\ +$^3A_1 (\pi \ra \pis)$ &4.52&4.53& &4.56$\pm$0.02 &4.54&4.54& 4.53& &4.61& &4.21 &4.3 \\ +\hline + \mc{12}{c}{Propynal}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{Litt.} \\ +State & {\CCT} & {\CCSDT} & & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Exp$^h$ \\ +\hline +$^1A'' (n \ra \pis)$ &3.90&3.87& &3.84$\pm$0.06 &3.85&3.82&3.82 &3.80&3.95& 3.24\\ +$^1A'' (\pi \ra \pis)$ &5.69&5.73& &5.64$\pm$0.08 &5.59&5.62&5.51 &5.54&5.50& \\ +$^3A'' (n \ra \pis)$ &3.56&3.54& &3.54$\pm$0.04 &3.50&3.48&3.49 & &3.59& 2.99\\ +$^3A' (\pi \ra \pis)$ &4.46&4.47& &4.44$\pm$0.08 &4.40&4.44&4.43 & &4.63& \\ +\hline + \mc{12}{c}{Thioacetone}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Exp$^i$ \\ +\hline +$^1A_2 (n \ra \pis)$ &2.58&2.56&2.56&2.61$\pm$0.05 &2.59&2.57&2.55 &2.53&2.55 &2.33\\ +$^1B_2 (n \ra 4s)$ &5.65&5.64&5.66& &5.44&5.43&5.55 &5.54&5.72 &5.49\\ +$^1A_1 (\pi \ra \pis)$ &6.09&6.10&6.07& &5.97&5.98&5.90 &5.91&6.24 &5.64\\ +$^1B_2 (n \ra 4p)$ &6.59&6.59&6.59& &6.45&6.44&6.51 & &6.62 &6.40\\ +$^1A_1 (n \ra 4p)$ &6.95&6.95&6.96& &6.54&6.53&6.61 &6.60&6.52 &6.52\\ +$^3A_2 (n \ra \pis)$ &2.36&2.34& &2.36$\pm$0.00 &2.36&2.35&2.34 & &2.32 &2.14\\ +$^3A_1 (\pi \ra \pis)$ &3.45&3.45& & &3.51&3.50&3.46 & &3.48 &\\ +\hline + \mc{12}{c}{Thiopropynal}\\ + & \mc{4}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{1}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV} & Exp$^j$ \\ +\hline +$^1A'' (n \ra \pis)$ &2.09&2.06& &2.08$\pm$0.01 &2.09&2.06&2.05 &2.03&2.05 &1.82\\ +$^3A'' (n \ra \pis)$ &1.84&1.82& & &1.83&1.82&1.81 & &1.81 &1.64\\ +\hline +\end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Mer96b};} +$^b${EOM-CCSD results from Ref.~\citenum{Gwa95};} +$^c${Two lowest singlet states: various experiments summarized in Ref.~\citenum{Rob85}; three next singlet states: REMPI experiments from Ref.~\citenum{Xin93}; lowest triplet: trapped electron measurements from Ref.~\citenum{Sta75};} +$^d${0-0 energy reported in Ref.~\citenum{Kar91b};} +$^e${EOM-CCSD results from Ref.~\citenum{Car10};} +$^f${Energy loss experiment from Ref.~\citenum{Joh79};} +$^g${VUV experiment from Ref.~\citenum{Pal87} (we report the lowest of the $\pi \ra 3p$ state for the $^1A_1$ state)}; +$^h${0-0 energies from Refs.~\citenum{Bra74} (singlet) and \citenum{Bir73} (triplet);} +$^i${0-0 energies from Ref.~\citenum{Jud83};} +$^i${0-0 energies from Ref.~\citenum{Jud84c}.} +\end{footnotesize} +\end{flushleft} +\end{table} + +For acetone, one should clearly distinguish the valence ES, for which both methodological and basis set effects are small, and the Rydberg transitions that are both very basis set sensitive, and upshifted by ca.~$0.04$ eV with {\CCSDTQ} as +compared to {\CCT} and {\CCSDT}. For this compound, the 1996 {\CASPT} transition energies of Merch\'an and coworkers listed on the right panel of Table \ref{Table-4} are clearly too low, especially for the three valence ES. \cite{Mer96b} +As expected, this error can be partially ascribed to the computational set-up, as the Urban group obtained {\CASPT} excitation energies of $4.40$, $4.09$ and $6.22$ eV for the $^1A_2$, $^3A_2$, and $^3A_1$ ES, \cite{Pas12} in much +better agreement with ours. Their estimates of the three $n \ra 3p$ transitions, $7.52$, $7.57$, and $7.53$ eV for the $^1A_2$, $^1A_1$, and $^1B_2$ ES, also systematically fall within $0.10$ eV of our current CC values, whereas for these +three ES, the current {\NEV} values are clearly too large. + +In contrast to acetone, both valence and Rydberg ES of thioacetone are rather insensitive to the excitation order of the CC expansion as illustrated by the maximal discrepancies of $\pm 0.02$ eV between the {\CCT}/{\Pop} and {\CCSDTQ}/{\Pop} results. +While the lowest $n \ra \pis$ transition of both spin symmetries are rather basis set insensitive, all the other states need quite large one-electron bases to be correctly described (Table S4). As expected, our theoretical vertical transition energies +show the same ranking but are systematically larger than the available experimental 0-0 energies. + +For the isoelectronic isobutene molecule, we have considered two singlet Rydberg and one triplet valence ES. For these three cases, we note, for each basis, a very nice agreement between {\CCT} and {\CCSDT}, the +CC results being also very close to the {\FCI} estimates obtained with the Pople basis set. The similarity with the {\CCSD} results of Caricato and coworkers \cite{Car10} is also very satisfying. + +For the three remaining compounds, namely, cyanoformaldehyde, propynal, and thiopropynal, we report low-lying valence transitions with a definite single excitation character. The basis set effects are clearly under control (they are only +significant for the second $^1A''$ ES of cyanoformaldehyde) and we could not detect any variation larger than $0.03$ eV between the {\CCT} and {\CCSDT} values for a given basis, indicating that the CC values are very accurate. +This is further confirmed by the {\FCI} data. + +\subsubsection{Intermediate conclusions} +\label{sec-ic} + +For the 15 molecules with four non-hydrogen atoms considered here, we find extremely consistent transition energies between CC and {\FCI} estimates in the vast majority of the cases. Importantly, we confirm our previous conclusions obtained on +smaller compounds: \cite{Loo18a} i) {\CCSDTQ} values systematically fall within (or are extremely close to) the {\FCI} error bar, ii) both {\CCT} and {\CCSDT} are also highly trustable when the considered ES does not exhibit a strong double +excitation character. Indeed, considering the 54 ``single'' ES cases for which {\CCSDTQ} estimates could be obtained (only excluding the lowest $^1A_g$ ES of butadiene and glyoxal), we determined negligible MSE $< 0.01$ eV, tiny +MAE ($0.01$ and $0.02$ eV), and small maximal deviations ($0.05$ and $0.04$ eV) for {\CCT} and {\CCSDT}, respectively. This clearly indicates that these two approaches provide chemically-accurate estimates (errors below $1$ +kcal.mol$^{-1}$ or $0.043$ eV) for most electronic transitions. Interestingly, some of us have shown that {\CCT} also provides chemically-accurate 0-0 energies as compared to experimental values for most valence transitions. \cite{Loo18b,Loo19a,Sue19} +When comparing the {\NEV} and {\CCT} ({\CCSDT}) results obtained with {\AVTZ} for the 91 (65) ES for which comparisons are possible (again excluding only the lowest $^1A_g$ states of butadiene and glyoxal), +one obtains a MSE of $+0.09$ ($+0.09$) eV and a MAE of $0.11$ ($0.12$) eV. This seems to indicate that {\NEV}, as applied here, has a slight tendency to overestimate the transition energies. This contrasts with {\CASPT} that is known to +generally underestimate transition energies, as further illustrated and discussed above and below. + +\subsection{Five-membered rings} + +We now consider five-membered rings, and, in particular, five common derivatives that have been considered in several previous theoretical studies (\emph{vide infra}): cyclopentadiene, furan, imidazole, pyrrole, and thiophene. +As the most advanced levels of theory employed in the previous section, namely {\CCSDTQ} and {\FCI}, become beyond reach for these compounds (except in very rare occasions), one has to rely on the nature of the ES and the +consistency between results to deduce TBE. + +For furan, \textit{ab initio} calculations have been performed with almost every available wavefunction method.\cite{Ser93b,Nak96,Tro97b,Chr98b,Chr98c,Wan00,Gro03,Pas06b,Sch08,She09b,Li10c,Sil10b,Sil10c,Sau11,Hol15,Sch17} +However, the present work is, to the best of our knowledge, the first to disclose {\CCSDT} values as well as {\CCT} energies obtained with a quadruple-$\zeta$ basis set. Our results for ten low-lying ES states are listed in Tables \ref{Table-5} and S5. +All singlet (triplet) transitions are characterized by $\Td$ values in the $92$--$94\%$ ($97$--$99\%$) range. Consistently, the maximal discrepancy between {\CCT} and {\CCSDT} is small ($0.04$ eV). In addition, there is a decent consistency +between the present data and the {\NEV} results of both Ref.~\citenum{Pas06b} and of the present work, as well as the MR-CC values of Ref.~\citenum{Li10c}. This holds for almost all transitions, but the $^1B_2$ ($\pi \ra 3p$) excitation that we predict +to be significantly higher than in most previous works, even after accounting for the quite large basis set effects ($-0.10$ eV between the {\AVTZ} and {\AVQZ} estimates, see Table S5). We believe that our estimate is the most accurate to date +for this particularly tricky ES. Interestingly, the recent {\AT} values of Ref.~\citenum{Hol15} are consistently smaller by ca.~$-0.2$ eV as compared to {\CCSDT} (see Table \ref{Table-6}), in agreement with the error sign we observed in smaller +compounds for {\AT}. \cite{Loo18a} Again, we note that the experimental data \cite{Vee76b,Fli76,Rob85b} provide the same state ordering as our calculations. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of furan and pyrrole.} +\label{Table-5} +\begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}p{.6cm}} +\hline + \mc{15}{c}{Furan}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{7}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$ &Th.$^d$ &Th.$^e$ &Exp.$^f$&Exp.$^g$\\ +\hline +$^1A_2 (\pi \ra 3s)$ &6.26&6.28 &6.00&6.00 &6.08&6.09&6.28 &5.92&6.13&5.94&5.91&6.10&5.91 & \\ +$^1B_2 (\pi \ra \pis)$ &6.50&6.52 &6.37&6.39 &6.34&6.37&6.20 &6.04&6.42&6.51&6.10&6.42&6.04 & 6.06\\ +$^1A_1 (\pi \ra \pis)$ &6.71&6.67 &6.62&6.58 &6.58&6.56&6.77 &6.16&6.71&6.89&6.44& & & 6.44 \\ +$^1B_1 (\pi \ra 3p)$ &6.76&6.77 &6.55&6.56 &6.63&6.64&6.71 &6.46&6.68&6.46&6.45&6.66&6.47 & \\ +$^1A_2 (\pi \ra 3p)$ &6.97&6.99 &6.73&6.74 &6.80&6.81&6.99 &6.59&6.79&6.61&6.60&6.83&6.61 & \\ +$^1B_2 (\pi \ra 3p)$ &7.53&7.54 &7.39&7.40 &7.23& &7.01 &6.48&6.91&6.87&6.72&7.36&6.75 & \\ +$^3B_2 (\pi \ra \pis)$ &4.28&4.28 &4.25&4.23 &4.22& &4.42 &3.99& &4.26& & & &4.0\\ +$^3A_1 (\pi \ra \pis)$ &5.56&5.54 &5.51&5.49 &5.48& &5.60 &5.15& &5.53& & & &5.2\\ +$^3A_2 (\pi \ra 3s)$ &6.18&6.19 &5.94&5.94 &6.02& &6.08 &5.86& &5.89& & & &\\ +$^3B_1 (\pi \ra 3p)$ &6.69&6.71 &6.51&6.51 &6.59& &6.68 &6.42& &6.41& & & &\\ +\hline + \mc{15}{c}{Pyrrole}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{7}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^a$ &Th.$^h$ &Th.$^c$ &Th.$^i$ &Th.$^j$ &Exp.$^l$&Exp.$^l$\\ +\hline +$^1A_2 (\pi \ra 3s)$ &5.25&5.25 &5.15&5.14 &5.24&5.24&5.51& 5.08&5.45&5.10&5.20&5.27&5.22&\\ +$^1B_1 (\pi \ra 3p)$ &5.99&5.98 &5.89&5.87 &5.98&6.00&6.32& 5.85&6.21&5.79&5.95&6.00& &\\ +$^1A_2 (\pi \ra 3p)$ &6.27&6.27 &5.94&5.93 &6.01& &6.44& 5.83&6.14&5.81&5.94&7.03& &5.87\\ +$^1B_2 (\pi \ra \pis)$ &6.33&6.33 &6.28&6.28 &6.25&6.26&6.48& 5.92&6.95&5.96&6.04&6.08& &5.98\\ +$^1A_1 (\pi \ra \pis)$ &6.43&6.40 &6.35&6.32 &6.32&6.30&6.53& 5.92&6.59&6.53&6.37&6.15& &\\ +$^1B_2 (\pi \ra 3p)$ &7.20&7.20 &7.00&7.00 &6.83& &6.62& 5.78&6.26&6.61&6.57& &\\ +$^3B_2 (\pi \ra \pis)$ &4.59&4.58 &4.56&4.54 &4.53& &4.74& 4.27& &4.53& & &4.21\\ +$^3A_2 (\pi \ra 3s)$ &5.22&5.22 &5.12&5.12 &5.21& &5.49& 5.04& &5.07& & &5.1\\ +$^3A_1 (\pi \ra \pis)$ &5.54&5.54 &5.49&5.48 &5.46& &5.56& 5.16& &5.53& & &\\ +$^3B_1 (\pi \ra 3p)$ &5.91&5.90 &5.82&5.81 &5.92& &6.28& 5.82& &5.74& & &\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Ser93b};} +$^b${{\NEV} results from Ref.~\citenum{Pas06b};} +$^c${MR-CC results from Ref.~\citenum{Li10c};} +$^d${{\AT} results from Ref.~\citenum{Hol15};} +$^e${{\CCT} results from Ref.~\citenum{Sch17};} +$^f${Various experiments summarized in Ref.~\citenum{Wan00};} +$^g${Electron impact from Ref.~\citenum{Vee76b}: for the $^1A_1$ state two values ($6.44$ and $6.61$ eV) are reported, whereas for the two lowest triplet states, Two values ($3.99$ eV and $5.22$ eV) can be found in Ref.~\citenum{Fli76};} +$^h${{\NEV} results from Ref.~\citenum{Pas06c};} +$^i${Best estimate from Ref.~\citenum{Chr99}, based on CC calculations;} +$^j${XMS-{\CASPT} results from Ref.~\citenum{Hei19};} +$^k${Electron impact from Refs.~\citenum{Vee76b} and \citenum{Fli76b};} +$^l${Vapour UV spectra from Refs.~\citenum{Pal03b}, \citenum{Hor67}, and \citenum{Bav76}.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Like furan, pyrrole has been extensively investigated in the literature using a large panel of theoretical methods. \cite{Ser93b,Nak96,Tro97,Pal98,Chr99,Wan00,Roo02,Pal03b,Pas06c,Sch08,She09b,Li10c,Sil10b,Sil10c,Sau11,Nev14,Sch17,Hei19} +We report six low-lying singlet and four triplet ES in Tables \ref{Table-5} and S5. All these transitions have very large $\Td$ values except for the totally symmetric $\pi \ra \pis$ excitation ($\Td = 86\%$). For each state, we found +highly consistent {\CCT} and {\CCSDT} results, often significantly larger than older multi-reference estimates, \cite{Ser93b,Roo02,Li10c} but in nice agreement with the very recent XMS-{\CASPT} results of the Gonzalez +group, \cite{Hei19} and the present {\NEV} estimates [at the exception of the $^1A_2 (\pi \ra 3p)$ transition]. The match obtained with the twenty years old extrapolated CC values of Christiansen and coworkers \cite{Chr99} is quite remarkable. The only exceptions are the two +$B_2$ transitions that were reported as significantly mixed in this venerable work. For the lowest singlet ES, the {\FCI}/{\Pop} value is $5.24 \pm 0.02$ eV confirming the performance of both {\CCT} and {\CCSDT} for this transition. +As can be seen in Table S5, {\AVTZ} yields basis-set converged transition energies, except, like in furan, for the Rydberg $^1B_2 (\pi \ra 3p)$ transition that is significantly redshifted ($-0.09$ eV) when pushing to the +quadruple-$\zeta$ basis set. As mentioned in Thiel's work, \cite{Sch08} the experimental spectra of pyrrole are quite broad, and the rare available experiments \cite{Hor67,Bav76,Fli76b,Vee76b,Pal98,Pal03b} can only be considered as general guidelines. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of cyclopentadiene, imidazole, and thiophene.} +\label{Table-6} +\begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}p{.6cm}p{.6cm}} +\hline + \mc{15}{c}{Cyclopentadiene}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{7}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$ &Th.$^d$ &Exp.$^e$ &Exp.$^f$&Exp.$^g$\\ +\hline +$^1B_2 (\pi \ra \pis)$ &5.79&5.80 &5.59&5.60 &5.54&5.56&5.65 &5.27 &5.54&5.19 &5.58 &5.26 & &5.20\\ +$^1A_2 (\pi \ra 3s)$ &6.08&6.08 &5.70&5.70 &5.77&5.78&5.92 &5.65 &5.58&5.62 &5.79 &5.68 &5.63 &\\ +$^1B_1 (\pi \ra 3p)$ &6.57&6.58 &6.34&6.34 &6.40&6.41&6.42 &6.24 &6.17&6.24 &6.43 & &6.35 &\\ +$^1A_2 (\pi \ra 3p)$ &6.67&6.67 &6.39&6.39 &6.45&6.46&6.59 &6.30 &6.21&6.25 &6.47 & & &6.26\\ +$^1B_2 (\pi \ra 3p)$ &7.06&7.07 &6.55&6.55 &6.56&6.56&6.60 &6.25 &6.22&6.27 &6.58 & &6.31 &\\ +$^1A_1 (\pi \ra \pis)$ &6.67&6.60 &6.59&6.53 &6.57&6.52&6.75 &6.31 &6.76&6.42 &6.65 & & &$\sim$6.2\\ +$^3B_2 (\pi \ra \pis)$ &3.33&3.33 &3.32&3.31 &3.32& &3.41 &3.15 &3.40& & &3.10 &\\ +$^3A_1 (\pi \ra \pis)$ &5.16&5.15 &5.14&5.13 &5.12& &5.30 &4.90 &5.18& & &$>$4.7 & &\\ +$^3A_2 (\pi \ra 3s)$ &6.01&6.02 &5.65&5.65 &5.73& &5.73 &5.63 &5.56& & &\\ +$^3B_1 (\pi \ra 3p)$ &6.51&6.52 &6.30&6.30 &6.36& &6.40 &6.25 &6.19& & &\\ +\hline + \mc{15}{c}{Imidazole}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{7}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & & {\NEV} &Th.$^h$ &Th.$^i$ &&&Exp.$^j$\\ +\hline +$^1A'' (\pi \ra 3s)$ &5.77&5.77 &5.60&5.60 &5.71&&5.93 &5.71& &&&$\sim$5.2\\ +$^1A' (\pi \ra \pis)$$^k$ &6.51&6.51 &6.43&6.43 &6.41&&6.73 &6.72&6.25&&&$\sim$6.4\\ +$^1A'' (n \ra \pis)$ &6.66&6.66 &6.42&6.42 &6.50&&6.96 &6.52&6.65&&& \\ +$^1A' (\pi \ra 3p)$$^k$ &7.04&7.02 &6.93&6.89 &6.87&&7.00 &6.49& &&&\\ +$^3A' (\pi \ra \pis)$ &4.83&4.81 &4.78& &4.75&&4.86 &4.49&4.65&&&\\ +$^3A'' (\pi \ra 3s)$ &5.72&5.72 &5.57&5.56 &5.67&&5.91 &5.68& &&&\\ +$^3A' (\pi \ra \pis)$ &5.88&5.88 &5.78& &5.74&&5.91 &5.47&5.64&&&\\ +$^3A'' (n \ra \pis)$ &6.48&6.46 &6.37&6.35 &6.33&&6.48 &6.07&6.25&&&\\ +\hline + \mc{15}{c}{Thiophene}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{7}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^l$ &Th.$^m$ &Th.$^n$ &Th.$^o$ &Exp.$^p$ &Exp.$^q$&Exp.$^r$\\ +\hline +$^1A_1 (\pi \ra \pis)$ &5.79&5.77 &5.70&5.68 &5.65&5.64&5.84 &5.33&5.41&5.70&5.64&5.16&5.13&5.16\\ +$^1B_2 (\pi \ra \pis)$ &6.23&6.24 &6.05&6.06 &5.96&5.98&6.10 &5.72&5.72&6.10&5.97&5.99&5.83&\\ +$^1A_2 (\pi \ra 3s)$ &6.26&6.26 &6.07&6.06 &6.14&6.14&6.20 &5.93&5.70&6.05&6.23& & &\\ +$^1B_1 (\pi \ra 3p)$ &6.18&6.17 &6.19&6.17 &6.14&6.14&6.19 &6.30&5.87&6.30&6.17& & &6.71\\ +$^1A_2 (\pi \ra 3p)$ &6.32& &6.33&6.31 &6.25&6.21&6.40 &6.35&6.03&6.28&6.33& &\\ +$^1B_1 (\pi \ra 3s)$ &6.62&6.62 &6.42&6.41 &6.50&6.49&6.71 &6.23&6.12&6.36&6.68& & &6.47\\ +$^1B_2 (\pi \ra 3p)$$^s$ &7.45&7.44 &7.45&7.44 &7.29&7.29&7.25 &6.56&6.41&6.81&6.97& & &6.60\\ +$^1A_1 (\pi \ra \pis)$ &7.50&7.46 &7.41& &7.35& &7.39 &6.69&7.32&7.71&7.74&6.61&\\ +$^3B_2 (\pi \ra \pis)$ &3.95&3.94 &3.96&3.94 &3.94& &4.13 &3.75&3.94& &3.96&&3.74&\\ +$^3A_1 (\pi \ra \pis)$ &4.90&4.90 &4.82&4.81 &4.77& &4.84 &4.50&4.86& &4.87&&4.62&\\ +$^3B_1 (\pi \ra 3p)$ &6.00&5.98 &6.01&5.99 &5.95& &5.98 &5.90&5.94& &6.01&\\ +$^3A_2 (\pi \ra 3s)$ &6.20&6.20 &6.01&6.00 &6.09& &6.14 &5.88&5.75& &5.83&\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Ser93b};} +$^b${SAC-CI results from Ref.~\citenum{Wan00b};} +$^c${MR-MP results from Ref.~\citenum{Nak96};} +$^d${{\CCT} results from Ref.~\citenum{Sch17};} +$^e${Electron impact from Ref.~\citenum{Fru79};} +$^f${Gas phase absorption from Ref.~\citenum{McD91b};} +$^g${Energy loss from Ref.~\citenum{McD85} for the two valence states; two-photon resonant experiment from Ref.~\citenum{Sab92} for the $^1A_2$ Rydberg ES;} +$^h${{\CASPT} results from Ref.~\citenum{Ser96b};} +$^i${{\CCT} results from Ref.~\citenum{Sil10c};} +$^j${Gas-phase experimental estimates from Ref.~\citenum{Dev06};} +$^k${The assignments of these two states as valence and Rydberg is based on the oscillator strength, but both have a partial Rydberg character. The CASSCF spatial extend is in fact larger +for the lowest transition and Roos consequently classified both ES as Rydberg transitions; \cite{Ser96b}} +$^l${{\CASPT} results from Ref.~\citenum{Ser93c};} +$^m${SAC-CI results from Ref.~\citenum{Wan01};} +$^n${CCSDR(3) results from Ref.~\citenum{Pas07};} %, this work also contains {\NEV} estimates;} +$^o${TBE from Ref.~\citenum{Hol14}, based on EOM-CCSD for singlet and ADC(2) for triplets;} +$^p${0-0 energies from Ref.~\citenum{Dil72};} +$^q${0-0 energies from Ref.~\citenum{Var82} for the singlets and energy loss experiment from Ref.~\citenum{Hab03} for the triplets;} +$^r${0-0 energies from Ref.~\citenum{Hol14};} +$^s${Non-negligible mixing with a close-lying $(\pi \ra \pis)$ transition of the same symmetry.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Although a diverse array of wavefunction studies has been performed on cyclopentadiene (including {\CASPT}, \cite{Ser93b,Sch08,Sil10c} CC, \cite{Sch08,Sil10b,Sch17} SAC-CI \cite{Wan00b} and various multi-reference +approaches \cite{Nak96,She09b}), this compound has received less attention than other members of the five-membered ring family, namely furan and pyrrole (\emph{vide infra}). This is probably due to the presence of the +methylene group that renders computations significantly more expensive. Most transitions listed in Tables \ref{Table-6} and S6 are characterized by $\Td$ exceeding $93\%$, the only exception being the $^1A_1 (\pi \ra \pis)$ +excitation that has a similar nature as the lowest $A_g$ state of butadiene ($\Td = 79\%$). Consistently, the {\CCT} and {\CCSDT} results are nearly identical for all ES except for the $^1A_1$ ES. By comparing the results +obtained for this $A_1 (\pi \ra \pis)$ transition to its butadiene counterpart, one can infer that the {\CCSDT} estimate is probably too large by roughly $0.04$--$0.08$ eV, and that the {\NEV} value is unlikely to be accurate enough to +establish a definitive TBE. This statement is also in line with the results of Ref.~\citenum{Loo19c}. For the two $B_2 (\pi \ra \pis)$ transitions, we could obtain {\FCI}/{\Pop} estimates of $5.78 \pm 0.02$ eV (singlet) and $3.33 \pm 0.05$ eV (triplet), the +{\CCT} and {\CCSDT} transition energies falling inside these energetic windows in both cases. As one can see in Tables \ref{Table-6} and S6, the basis set effects are rather moderate for the electronic transitions of cyclopentadiene, +with no variation larger than $0.10$ eV ($0.02$ eV) between {\AVDZ} and {\AVTZ} ({\AVTZ} and {\AVQZ}). When comparing to literature data, our values are unsurprisingly consistent with the {\CCT} values of +Schwabe and Goerigk, \cite{Sch17} and tend to be significantly larger than earlier {\CASPT} \cite{Ser93b,Sil10c} and MR-MP \cite{Nak96} estimates. As expected, a few gas-phase experiments are available as well for this +derivative, \cite{Fru79,McD85,McD91b,Sab92} but they hardly represent grounds for comparison. + +Due to its lower symmetry, imidazole has been less investigated, the most advanced studies available probably remain the {\CASPT} work of Serrano-Andr\`es and coworkers from 1996, \cite{Ser96b} and the +basis-set extrapolated {\CCT} results of Silva-Junior \emph{et al.} for the valence transitions from 2010. \cite{Sil10c} The experimental data in gas-phase are also limited.\cite{Dev06} Our results are displayed in Tables \ref{Table-6} and S6. +The {\CCT} and {\CCSDT} values are quite consistent despite the fact that the $\Td$ values of the two singlet $A'$ states are slightly smaller than $90\%$. These two states have indeed, at least partially, a Rydberg character +(see the footnote in Table \ref{Table-6}). The agreement between the CC estimates and previous {\CASPT}, \cite{Ser96b} and current {\NEV} energies is reasonable, the latter being systematically larger than their {\CCT} +counterparts. For the eight transitions considered here, the basis set effects are moderate and {\AVTZ} yield results within $0.03$ eV of their {\AVQZ} counterparts (Table S6 in the SI). + +Finally, the ES of thiophene, which is one of the most important building block in organic electronic devices, were the subject of previous theoretical investigations, \cite{Ser93c,Pal99,Wan01,Kle02,Pas07,Hol14} that unveiled a series of +transitions that were not yet characterized in the available measurements. \cite{Dil72,Fli76,Fli76b,Var82,Hab03,Pal99,Hol14} To the best of our knowledge, the present work is the first to report CC calculations obtained with (iterative) +triples and therefore constitutes the most accurate estimates to date. Indeed, all the transitions listed in Tables \ref{Table-6} and S6 are characterized by a largely dominant single excitation character, with $\Td$ above +$90\%$ except for the two $^1A_1$ transitions for which $\Td = 88\%$ and $87\%$, respectively. The agreement between {\CCT} and {\CCSDT} remains nevertheless excellent for these low-lying totally symmetric transitions. Thiophene is +also one of these compounds for which the unambiguous characterization of the nature of the ES is difficult, with, \eg, a strong mixing between the second and third singlet ES of $B_2$ symmetry. This makes the assignment of the valence +($\pi \ra \pis$) or Rydberg ($\pi \ra 3p$) character of this transition particularly tricky at the {\CCT} level. We note that contradictory assignments can be found in the literature. \cite{Ser93c,Wan01,Pas07} As for the +previously discussed isostructural systems, we note that the only ES that undergoes significant basis set effects beyond {\AVTZ} is the Rydberg $^1B_2 (\pi \ra 3p)$ ($-0.09$ eV when upgrading to {\AVQZ}, see Table S6) and that +the {\NEV} estimates tend to be slightly larger than the {\CCT} values. The data of Table \ref{Table-6} are globally in good agreement with the previously reported values with discrepancies that are significant only for the three highest-lying singlet states. + +\subsection{Six-membered rings} + +Let us now turn towards seven six-membered rings which play a key role in chemistry: benzene, pyrazine, pyridazine, pyridine, pyrimidine, tetrazine, and triazine. To the best of our knowledge, the present work +is the first to propose {\CCSDT} reference energies as well as {\CCT}/{\AVQZ} values for all these compounds. Of course, these systems have been investigated before, and beyond Thiel's +benchmarks, \cite{Sch08,Sil10b,Sil10c} it is worth pointing out the early investigation of Del Bene and coworkers \cite{Del97b} performed with a CC approach including perturbative corrections for the triples. +Following a theoretically consistent protocol, Nooijen \cite{Noo99} also performed {\STEOM} calculations to study the ES of each of these derivatives. However, these two works only considered singlet ES. + +\subsubsection{Benzene, pyrazine, and tetrazine} + +These three highly-symmetric systems allow to directly perform {\CCSDT}/{\AVTZ} calculations for singlet states without the need of basis set extrapolations. Benzene was studied many times +before, \cite{Sob93,Lor95b,Chr96c,Pac96,Del97b,Noo99,Hal02,Li07b,Sch08,Dev08,Sil10b,Sil10c,Sau11,Li11,Lea12,Kan14,Sch17,Dut18,Sha19,Loo19c} and we report in Tables \ref{Table-7} and S7 estimates obtained for +five singlet and three triplet ES, all characterized by $\Td$ exceeding $90\%$ except for the lowest singlet ($86\%$). As one can see, the two CC approaches are again yielding very consistent transition energies +with variations in the 0.00--0.03 eV range. Besides, {\AVTZ} is essentially providing basis set converged transition energies (Table S7). The present CC estimates are also very consistent with earlier {\CCT} results \cite{Chr96c} and +are compatible with both the very recent RASPT2 \cite{Sha19} and our {\NEV} values. For states of both spin symmetries, the {\CCT} and {\CCSDT} transitions energies are slightly larger than the available electron impact/multi-photon +measurements, \cite{Doe69,Nak80,Joh76,Joh83,Hir91} but do provide energetic gaps between ES very similar to the measured ones. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of benzene.} +\label{Table-7} +\begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}p{.6cm}} +\hline + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$ &Th.$^d$ &Exp.$^e$ &Exp.$^f$\\ +\hline +$^1B_{2u} (\pi \ra \pis)$ &5.13&5.10 &5.11&5.08 &5.09&5.06&5.32 &4.84&5.08&5.06&5.03& &4.90\\ +$^1B_{1u} (\pi \ra \pis)$ &6.68&6.69 &6.50&6.50 &6.44&6.45&6.43 &6.30&6.54&6.22&6.23& &6.20\\ +$^1E_{1g} (\pi \ra 3s)$ &6.75&6.76 &6.46&6.46 &6.52&6.52&6.75 &6.38&6.51&6.42& & &6.33\\ +$^1A_{2u} (\pi \ra 3p)$ &7.24&7.25 &7.02&7.02 &7.08&7.08&7.40 &6.86&6.97&7.06& & &6.93\\ +$^1E_{2u} (\pi \ra 3p)$ &7.34&7.35 &7.09&7.09 &7.15&7.15&7.45 &6.91&7.03&7.12& & &6.95\\ +$^3B_{1u} (\pi \ra \pis)$ &4.18&4.16 &4.19&4.17 &4.18& &4.32 &3.89&4.15&3.88&4.11&3.95&\\ +$^3E_{1u}(\pi \ra \pis)$ &4.95&4.94 &4.89&4.88 &4.86& &4.92 &4.49&4.86&4.72&4.75&4.75&\\ +$^3B_{2u} (\pi \ra \pis)$ &6.06&6.06 &5.86&5.86 &5.81& &5.51 &5.49&5.88&5.54&5.67&5.60&\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Lor95b};} +$^b${{\CCT} results from Ref.~\citenum{Chr96c};} +$^c${SAC-CI results from Ref.~\citenum{Li07b};} +$^d${RASPT2(18,18) results from Ref.~\citenum{Sha19};} +$^e${Electron impact from Ref.~\citenum{Doe69};} +$^f${Jet-cooled experiment from Ref.~\citenum{Hir91} for the two lowest states, multi-photon experiments from Refs.~\citenum{Joh76} and \citenum{Joh83} for the Rydberg states.} +\end{footnotesize} +\end{flushleft} +\end{table} + +There are many available studies of the ES of pyrazine, \cite{Ful92,Del97b,Web99,Noo99,Li07b,Sch08,Sau09,Sil10c,Woy10,Car10,Sau11,Lea12,Kan14,Sch17,Dut18} and tetrazine, +\cite{Sta96,Del97b,Rub99,Noo99,Ada00,Noo00,Ang09,Sch08,Sau09,Sil10b,Sil10c,Car10,Lea12,Kan14,Sch17,Dut18,Pas18b} for which the $D_{2h}$ symmetry helps distinguishing the different ES. +Our results are collected in Tables \ref{Table-8} and S8. In pyrazine, all transitions are characterized by $\Td > 85\%$ at the exception of the $^1B_{1g} (n \ra \pis)$ transition (84\%). +The excitation energies are basically unchanged going from {\CCT} to {\CCSDT} except possibly for the highest-lying singlet state considered here. Going from triple- to quadruple-$\zeta$ basis, the variations do +not exceed $0.04$ eV, even for the four Rydberg ES treated here. This indicates that one can be highly confident in the present estimates except for the highest-lying singlet ES. +Again, the previous {\CASPT} estimates \cite{Ful92,Web99,Sch08,Sau11} appear to be globally too low, while the (unconventional) CASPT3 results \cite{Woy10} seem too high. +A similar overestimation can be noticed in previous SAC-CI results \cite{Li07b} and our {\NEV} values, the latter showing a mean absolute deviation of 0.11 eV compared to {\CCT}. +In fact, the most satisfying agreement between the current estimates and previous works is reached with Nooijen's {\STEOM} values (except for the highest ES), \cite{Noo99} and +the recent Schwabe-Goerigk's {\CCT} estimates. \cite{Sch17} The available experimental data \cite{Bol84,Oku90,Wal91,Ste11c} do not include all theoretically-predicted transitions, +but provide a similar energetic ranking for both singlets and triplets. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of pyrazine and tetrazine.} +\label{Table-8} +\begin{footnotesize} +\vspace{-0.3 cm} +\begin{tabular}{p{2.18cm}|p{.5cm}p{1.cm}|p{.5cm}p{1.cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}} +\hline + \mc{14}{c}{Pyrazine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$&Th.$^d$ &Exp.$^e$ &Exp.$^f$\\ +\hline +$^1B_{3u} (n \ra \pis)$ &4.28&4.28 &4.19&4.19 &4.14&4.15&4.17 &3.83&4.12&4.25&4.19&3.93\\ +$^1A_{u} (n \ra \pis)$ &5.08&5.08 &4.98&4.98 &4.97&4.98&4.77 &4.36&4.93&5.24&4.93&\\ +$^1B_{2u} (\pi \ra \pis)$ &5.10&5.08 &5.07&5.05 &5.03&5.02&5.32 &4.79&4.75&4.84&5.19&4.8&4.81\\ +$^1B_{2g} (n \ra \pis)$ &5.86&5.85 &5.78&5.77 &5.71&5.71&5.88 &5.50&5.85&6.04&5.81&5.19\\ +$^1A_{g} (n \ra 3s)$ &6.74&6.73 &6.54&6.53 &6.66&6.65&6.70 & &6.83&7.07&6.46&\\ +$^1B_{1g} (n \ra \pis)$ &6.87&6.87 &6.75&6.75 &6.73&6.74&6.75 &6.26&6.73& &6.73&&6.10\\ +$^1B_{1u} (\pi \ra \pis)$ &7.10&7.11 &6.92&6.93 &6.86&6.88&6.81 &6.60&6.89&6.68&6.99&6.5&6.51\\ +$^1B_{1g} (\pi \ra 3s)$ &7.36&7.37 &7.13&7.14 &7.20&7.21&7.33 & &7.31&7.08& &\\ +$^1B_{2u} (n \ra 3p)$ &7.39&7.39 &7.14&7.13 &7.25& &7.25 & &7.45&7.67&7.06&\\ +$^1B_{1u} (n \ra 3p)$ &7.56&7.55 &7.38&7.37 &7.45& &7.42 &7.28&7.50&7.73&7.31&&7.67\\ +$^1B_{1u} (\pi \ra \pis)$ &8.19&8.23 &7.99&8.03 &7.94& &8.25 &7.43&7.96&8.24&8.08&\\ +$^3B_{3u} (n \ra \pis)$ &3.68&3.68 &3.60&3.60 &3.59& &3.56 &3.16& & & &3.33\\ +$^3B_{1u} (\pi \ra \pis)$ &4.39&4.36 &4.40&4.36 &4.39& &4.57 &4.15& & & &4.04\\ +$^3B_{2u} (\pi \ra \pis)$ &4.56&4.55 &4.46&4.45 &4.40& &4.42 &4.28& & & &$\sim$4.4\\ +$^3A_{u} (n \ra \pis)$ &5.05&5.05 &4.93&4.93 &4.93& &4.75 &4.19& & & &4.2\\ +$^3B_{2g} (n \ra \pis)$ &5.18&5.17 &5.11&5.11 &5.08& &5.21 &4.81& & & &4.49\\ +$^3B_{1u} (\pi \ra \pis)$ &5.38&5.37 &5.32&5.31 &5.29& &5.35 &4.98& & & &\\ +\hline + \mc{14}{c}{Tetrazine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^g$ &Th.$^h$ &Th.$^i$&Th.$^j$ &Th.$^k$ &Exp.$^l$\\ +\hline +$^1B_{3u} (n \ra \pis)$ &2.53&2.54 &2.49&2.50 &2.46&2.47&2.35 &1.96&2.22&2.01&2.29&2.46&2.35\\ +$^1A_{u} (n \ra \pis)$ &3.75&3.75 &3.69&3.70 &3.67&3.69&3.58 &3.06&3.62&3.09&3.41&3.78&3.6\\ +$^1A_{g} (\mathrm{double})$$^m$ &6.22&5.86 &6.22&5.86 &6.21&5.96&4.61 &4.37&5.06&4.34&4.66& &\\ +$^1B_{1g} (n \ra \pis)$ &5.01&5.02 &4.97&4.98 &4.91&4.93&4.95 &4.51&4.73&4.47&4.53&4.87&\\ +$^1B_{2u} (\pi \ra \pis)$ &5.29&5.26 &5.27&5.25 &5.23&5.21&5.56 &4.89&4.90& &5.59&5.08&4.97\\ +$^1B_{2g} (n \ra \pis)$ &5.56&5.52 &5.53&5.50 &5.46&5.45&5.63 &5.05&5.09&4.92&5.59&5.28&\\ +$^1A_{u} (n \ra \pis)$ &5.61&5.61 &5.59&5.59 &5.52&5.53&5.62 &5.28&5.23&5.32&5.95&5.39&5.5\\ +$^1B_{3g} (\mathrm{double})$$^m$ &7.64& &7.62& &7.62& &6.15 &5.16&6.30&5.26&6.01& &5.92\\ +$^1B_{2g} (n \ra \pis)$ &6.24&6.22 &6.17&6.16 &6.13& &6.13 &5.48&6.16&5.78&6.05&6.16&\\ +$^1B_{1g} (n \ra \pis)$ &7.04&7.04 &6.98&6.98 &6.92& &6.76 &5.99&6.73&6.20&6.92&6.80&\\ +$^3B_{3u} (n \ra \pis)$ &1.87&1.88 &1.86&1.86 &1.85& &1.73 &1.45&1.71& & &1.87&1.7\\ +$^3A_{u} (n \ra \pis)$ &3.48&3.49 &3.43&3.44 &3.44& &3.36 &2.81&3.47& & &3.49&2.90\\ +$^3B_{1g} (n \ra \pis)$ &4.25&4.25 &4.23&4.23 &4.20& &4.24 &3.76&3.97& & &4.18&\\ +$^3B_{1u} (\pi \ra \pis)$ &4.54&4.49 &4.54&4.49 &4.54& &4.70 &4.25&3.67& & &4.36&\\ +$^3B_{2u} (\pi \ra \pis)$ &4.65&4.64 &4.58&4.58 &4.52& &4.58 &4.29&4.35& & &4.39&\\ +$^3B_{2g} (n \ra \pis)$ &5.11&5.11 &5.09&5.08 &5.05& &5.27 &4.67&4.78& & &4.89&\\ +$^3A_{u} (n \ra \pis)$ &5.17&5.17 &5.15&5.15 &5.11& &5.13 &4.85&4.89& & &4.96&\\ +$^3B_{3g} (\mathrm{double})$$^m$ &7.35& &7.33& &7.35& &5.51 &5.08& & & & &\\ +$^3B_{1u} (\pi \ra \pis)$ &5.51&5.50 &5.46&5.46 &5.42& &5.56 &5.09&5.31& & &5.32&\\ + +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.5 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Web99};} +$^b${{\STEOM} results from Ref.~\citenum{Noo99};} +$^c${SAC-CI results from Ref.~\citenum{Li07b};} +$^d${{\CCT} results from Ref.~\citenum{Sch17};} +$^e${Double resonance dip spectroscopy from Ref.~\citenum{Oku90} ($B_{3u}$ and $B_{2g}$ ES) and EEL from Ref.~\citenum{Wal91} (others);} +$^f${UV max from Ref.~\citenum{Bol84};} +$^g${{\CASPT} results from Ref.~\citenum{Rub99};} +$^h${Ext-{\STEOM} results from Ref.~\citenum{Noo00};} +$^i${GVVPT2 results from Ref.~\citenum{Dev08};} +$^j${{\NEV} results from Ref.~\citenum{Ang09};} +$^k${{\CCT} results from Ref.~\citenum{Sil10c};} +$^l${From Ref.~\citenum{Pal97}, the singlets are from EEL, except for the $4.97$ and $5.92$ eV values that are from VUV; the triplets are from EEL, additional (unassigned) triplet peaks are found at $4.21$, $4.6$, and $5.2$ eV;} +$^m${all these three doubly ES have a $(n,n \ra \pis, \pis)$ character.} +\end{footnotesize} +\end{flushleft} +\end{table} + +For tetrazine, we consider valence ES only, including three transitions exhibiting a true double excitation nature ($\Td < 10\%$). Of course, for these double excitations, {\CCT} and {\CCSDT} cannot be considered as reliable. This is illustrated by +the large change in excitation energies between these two CC models. The theoretical best estimates are likely obtained with {\NEV}. \cite{Loo19c} For all the other transitions, the $\Td$ values are in the $80$--$90\%$ range for singlets and larger than $95\%$ +for triplets. Consequently, the {\CCT} and {\CCSDT} results are very consistent, the sole exception being the lowest $^3B_{1u} (\pi \ra \pis)$ transition for which we note a shift of $-0.05$ eV when upgrading the level of theory to {\CCSDT}. +In all other cases, there is a global consistency between our CC values. Moreover, the basis set effects are very small beyond {\AVTZ} with a maximal variation of $0.02$ eV going to {\AVQZ} (Table S8). The present values are +almost systematically larger than previous {\CASPT}, \cite{Rub99} {\STEOM}, \cite{Noo00} and GVVPT2 \cite{Dev08} estimates. Our {\NEV} values are also globally consistent with the {\CCT} values with a +maximal discrepancy of 0.22 eV for the ES with a dominant single excitation character. One finds a global agreement with Thiel's {\CCT}/{\AVTZ} values, \cite{Sil10c} although we note variations of approximately $0.20$ eV for +specific excitations like the $B_{2g}$ transitions. This feature might be due to the use of distinct geometries in the two studies. The experimental EEL values from Palmer's work \cite{Pal97} +show a reasonable agreement with our estimates. + +\subsubsection{Pyridazine, pyridine, pyrimidine, and triazine} + + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of pyridazine and pyridine.} +\label{Table-9} +\begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}|p{.5cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}p{.6cm}} +\hline + \mc{13}{c}{Pyridazine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{2}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$&Th.$^d$ &Exp.$^e$ &Exp.$^f$\\ +\hline +$^1B_1 (n \ra \pis)$ &3.95&3.95 &3.86&3.86 &3.83&3.80 &3.48&3.76&3.65&3.85&&3.36\\ +$^1A_2 (n \ra \pis)$ &4.49&4.48 &4.39&4.39 &4.37&4.40 &3.66&4.46&4.28&4.44&&4.02\\ +$^1A_1 (\pi \ra \pis)$ &5.36&5.32 &5.33&5.30 &5.29&5.58 &4.86&4.92&4.86&5.20&5.0&5.01\\ +$^1A_2 (n \ra \pis)$ &5.88&5.86 &5.80&5.78 &5.74&5.88 &5.09&5.66&5.52&5.66&&5.61\\ +$^1B_2 (n \ra 3s)$ &6.26&6.27 &6.06&6.06 &6.17&6.21 & &6.45& & && \\ +$^1B_1 (n \ra \pis)$ &6.51&6.51 &6.41&6.41 &6.37&6.64 &5.80&6.41&6.20&6.33&&6.00\\ +$^1B_2 (\pi \ra \pis)$ &6.96&6.97 &6.79&6.80 &6.74&7.10 &6.61&6.77&6.44&6.68&&6.50\\ +$^3B_1 (n \ra \pis)$ &3.27&3.26 &3.20&3.20 &3.19&3.13 & & & & &&3.06\\ +$^3A_2 (n \ra \pis)$ &4.19&4.19 &4.11&4.11 &4.11&4.14 & & & & &&3.55\\ +$^3B_2 (\pi \ra \pis)$ &4.39&4.36 &4.39&4.35 &4.38&4.49 & & & & &4.0&4.33\\ +$^3A_1 (\pi \ra \pis)$ &4.93&4.94 &4.87&4.86 &4.83&4.94 & & & & &4.4&4.68\\ +\hline + \mc{13}{c}{Pyridine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{2}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\NEV} &Th.$^g$ &Th.$^b$ &Th.$^c$&Th.$^d$ &Exp.$^h$ &Exp.$^i$ \\ +\hline +$^1B_1 (n \ra \pis)$ &5.12&5.10 &5.01&5.00 &4.96&5.15 &4.91&4.90&4.80&4.95&5.24&4.78\\ +$^1B_2 (\pi \ra \pis)$ &5.23&5.20 &5.21&5.18 &5.17&5.31 &4.84&4.82&4.81&5.12&4.99&4.99\\ +$^1A_2 (n \ra \pis)$ &5.55&5.54 &5.41&5.41 &5.40&5.29 &5.17&5.31&5.24&5.41&5.43&5.40\\ +$^1A_1 (\pi \ra \pis)$ &6.84&6.84 &6.64&6.63 &6.63&6.69 &6.42&6.62&6.36&6.60&6.38& \\ +$^1A_1 (n \ra 3s)$ &6.92&6.92 &6.71&6.71 &6.76&6.99 &6.70&6.96&6.64& &6.28&6.25\\ +$^1A_2 (\pi \ra 3s)$ &6.98&6.99 &6.74&6.75 &6.81&6.86 &6.75&6.90&6.53& & & \\ +$^1B_2 (\pi \ra \pis)$$^j$ &7.50&7.52 &7.40&7.42 &7.38&7.83 &7.48&7.29&7.14&7.33&7.22&7.20\\ +$^1B_1 (\pi \ra 3p)$ &7.54&7.55 &7.32&7.32 &7.38&7.45 &7.25&7.42&7.10& & & \\ +$^1A_1 (\pi \ra \pis)$ &7.56& &7.34&7.34 &7.39&6.97 &7.23&7.37&7.26&7.39&7.22&6.39\\ +$^3A_1 (\pi \ra \pis)$ &4.33&4.31 &4.34&4.31 &4.33&4.60 &4.05& & &4.28& &3.86\\ +$^3B_1 (n \ra \pis)$ &4.57&4.56 &4.47&4.47 &4.46&4.58 &4.41& & &4.42& &4.12\\ +$^3B_2 (\pi \ra \pis)$ &4.92&4.91 &4.83&4.83 &4.79&4.88 &4.56& & &4.72& &4.47\\ +$^3A_1 (\pi \ra \pis)$ &5.14&5.13 &5.08& &5.05&5.19 &4.73& & &4.96& & \\ +$^3A_2 (n \ra \pis)$ &5.51&5.49 &5.37&5.36 &5.35&5.33 &5.10& & &5.53& &5.40\\ +$^3B_2 (\pi \ra \pis)$ &6.46&6.45 &6.30&6.29 &6.25&6.29 &6.02& & &6.22& &6.09\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.3 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Ful92};} +$^b${{\STEOM} results from Ref.~\citenum{Noo99};} +$^c${EOM-CCSD({$\tilde{{T}}$}) from Ref.~\citenum{Del97b};} +$^d${CC3-ext.~from Ref.~\citenum{Sil10c};} +$^e${EEL from Ref.~\citenum{Pal91};} +$^f${EEL from Ref.~\citenum{Lin19};} +$^g${{\CASPT} from Ref.~\citenum{Lor95};} +$^h${EEL from Ref.~\citenum{Wal90};} +$^i${EEL from Ref.~\citenum{Lin16};} +$^j${Significant state mixing with a close-lying Rydberg transition rendering unambiguous attribution difficult. At the {\CCT}/{\AVDZ} level, the Rydberg state is at $7.26$ eV and +has a small $f$, so attribution is rather clear. However, at the {\CCT}/{\AVTZ} level, the two $B_2$ transitions are at $7.35$ and $7.38$ eV (hence strongly mixed), so that the attribution has been +made using the $f$ of $0.174$ and $0.319$, respectively.} +\end{footnotesize} +\end{flushleft} +\end{table} + +Those four azabenzenes with $C_{2v}$ or $D_{3h}$ spatial symmetry are also popular molecules in terms of ES calculations. \cite{Pal91,Ful92,Wal92,Lor95,Del97b,Noo97,Noo99,Fis00,Cai00b,Wan01b,Sch08,Sil10b,Sil10c,Car10,Sau11,Lea12,Kan14,Sch17,Dut18} +Our results for pyridazine and pyridine are gathered in Tables \ref{Table-9} and S9. For the former compound, the available wavefunction results \cite{Pal91,Ful92,Del97b,Noo99,Fis00,Sch08,Sil10b,Sil10c,Kan14,Sch17,Dut18} +focussed on singlet transitions, at the exception of rather old MRCI, \cite{Pal91} and {\CASPT} investigations. \cite{Fis00} Again, the $\Td$ values are larger than $85\%$ ($95\%$) for the singlet (triplet) transitions, +and the only state for which there is a variation larger than $0.03$ eV between the {\CCT}/{\AVDZ} and {\CCSDT}/{\AVDZ} energies is the $^3B_2 (\pi \ra \pis)$ transition. As in the previous six-membered cycles, the basis set +effects are rather small and {\AVTZ} provides values close to the CBS limit for the considered transitions. For the singlet valence ES, we find again a rather good match with the results of previous {\STEOM} \cite{Noo99} and +CC \cite{Del97b,Sil10c} calculations. Yet again, these values are significantly higher than the {\CASPT} estimates reported in Refs.~\citenum{Ful92} and \citenum{Sil10c}. For the triplets, the present data represent the most +accurate results published to date. Our {\NEV} values are very close to their {\CCT} analogues for the lowest-lying singlet and triplet, but positively deviate for the higher-lying ES. Interestingly, beyond the popular twenty-year old +reference measurements, \cite{Inn88,Pal91} there is a very recent experimental EEL analysis for pyridazine, \cite{Lin19} that locates almost all ES. The transition energies reported in this very recent work are systematically smaller than our +CC estimates by approximately $-0.20$ eV. Nonetheless, this study provides exactly the same ES ranking as our theoretical protocol. + +Pyridine, the hallmark heterocycle, has been more scrutinized than pyridazine and many wavefunction approaches have been applied to estimate its ES energies. \cite{Ful92,Lor95,Del97b,Noo97,Noo99,Cai00b,Wan01b,Sch08,Sil10b,Sil10c,Car10,Sau11,Kan14,Sch17,Dut18} +Besides, two detailed EEL experiments are also available for pyridine. \cite{Wal90,Lin16} The general trends described above for other six-membered cycles do pertain with: i) large $\Td$ values and consistency between +{\CCT} and {\CCSDT} estimates for all transitions listed in Table \ref{Table-9}; ii) small basis set effects beyond {\AVTZ} even for the Rydberg transitions; iii) qualitative agreement with past CC results; iv) {\NEV} transitions energies +that are, on average, larger than their CC counterparts; and v) same ES ranking as in the most recent measurements. \cite{Lin16} Beyond these aspects, it is worth mentioning that the second $^1B_2 (\pi \ra \pis)$ ES is strongly mixed with a nearby +Rydberg transition that is separated by only $0.03$ eV at the {\CCT}/{\AVTZ} level. This obviously makes the analysis particularly challenging for that specific transition. + +The results obtained for both pyrimidine and triazine are listed in Tables \ref{Table-10} and S10. Because the former derivative can be viewed as the smallest model of DNA bases, previous theoretical \cite{Ful92,Del97b,Ser97b,Noo99,Ohr01,Fis03b,Li07b,Sch08,Sil10b,Sil10c,Car10,Sau11,Kan14,Sch17,Dut18} +and experimental \cite{Bol84,Pal90,Lin15} studies are rather extensive. For triazine, which belongs to a non-abelian point group, theoretical studies are scarcer, +\cite{Ful92,Wal92,Pal95,Del97b,Noo99,Oli05,Sch08,Sil10b,Sil10c,Kan14,Sch17,Dut18} especially for the triplets, \cite{Wal92,Pal95,Oli05} whereas the experimental data are also limited. \cite{Bol84,Wal92} As in pyridazine and pyridine, all the ES listed in Table \ref{Table-10} +show $\Td$ values larger than $85\%$ for singlets and $95\%$ for triplets, so that {\CCT} and {\CCSDT} are highly coherent, except maybe for the $^3A_1 (\pi \ra \pis)$ transitions in pyrimidine. The basis set effects are also small, with no variation larger than +$0.10$ ($0.03$) eV between double- and triple-$\zeta$ (triple- and quadruple-$\zeta$) for valence transitions and only slightly larger variations for the two Rydberg transitions (+$0.04$ eV between {\AVTZ} and {\AVQZ}). For both compounds, the current +values are almost systematically larger than previously published data, with our {\CCT} values being typically bracketed by the published {\CASPT} and our {\NEV} estimates. For the triplets of triazine, the three lowest ES previously estimated by {\CASPT} +\cite{Oli05} are too low by roughly half an eV. + +\begin{table}[htp] +\caption{\small Vertical transition energies (in eV) of pyrimidine and triazine.} +\label{Table-10} +\begin{footnotesize} +\begin{tabular}{l|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}p{.5cm}p{.5cm}p{.5cm}p{.6cm}p{.6cm}} +\hline + \mc{14}{c}{Pyrimidine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & & {\NEV} &Th.$^a$ &Th.$^b$ &Th.$^c$&Th.$^d$ &Exp.$^e$ &Exp.$^f$\\ +\hline +$^1B_1 (n \ra \pis)$ &4.58&4.57 &4.48&4.48 &4.44&&4.55 &4.26&4.40&4.32&4.24& 4.2 &4.18 \\ +$^1A_2 (n \ra \pis)$ &4.99&4.99 &4.89&4.88 &4.86&&4.84 &4.49&4.72&4.74&4.74& &4.69 \\ +$^1B_2 (\pi \ra \pis)$ &5.47&5.44 &5.44&5.41 &5.41&&5.53 &5.47&5.04&5.29&5.01& 5.12 &5.18 \\ +$^1A_2 (n \ra \pis)$ &6.07&6.06 &5.98&5.97 &5.93&&6.02 & &5.94&5.98&5.84& 6.05 &5.67 \\ +$^1B_1 (n \ra \pis)$ &6.39& &6.29&6.29 &6.26&&6.40 &6.03&6.18&6.35&6.11& &6.02 \\ +$^1B_2 (n \ra 3s)$ &6.81&6.80 &6.61&6.59 &6.72&&6.77 & &6.85&6.84&6.57& & \\ +$^1A_1 (\pi \ra \pis)$ &7.08&7.09 &6.93&6.94 &6.87&&7.11 &7.10&6.87&6.86&6.57& 6.7 &6.69 \\ +$^3B_1 (n \ra \pis)$ &4.20&4.20 &4.12&4.11 &4.10&&4.17 &3.81& &4.11& & &3.85 \\ +$^3A_1 (\pi \ra \pis)$ &4.55&4.52 &4.56&4.52 &4.55&&4.67 &4.35& &4.39& & &4.42 \\ +$^3A_2 (n \ra \pis)$ &4.77&4.76 &4.67&4.67 &4.66&&4.72 &4.24& &4.71& & &4.18 \\ +$^3B_2 (\pi \ra \pis)$ &5.08&5.08 &5.00&5.00 &4.96&&5.01 &4.83& &4.81& & &4.93 \\ +\hline + \mc{14}{c}{Triazine}\\ + & \mc{2}{c}{\Pop} & \mc{2}{c}{\AVDZ}& \mc{3}{c}{\AVTZ} & \mc{6}{c}{Litt.}\\ +State & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\CCT} & {\CCSDT} & {\NEV} &Th.$^g$ &Th.$^b$ &Th.$^d$&Th.$^h$ &Exp.$^e$ \\ +\hline +$^1A_1'' (n \ra \pis)$ &4.85&4.84 &4.76&4.74 &4.73&4.72&4.61 &4.11&4.58&4.49&4.70 &\\ +$^1A_2'' (n \ra \pis)$ &4.84&4.84 &4.78&4.78 &4.74&4.75&4.89 &4.30&4.74&4.54&4.71 &4.59\\ +$^1E'' (n \ra \pis)$ &4.89&4.89 &4.82&4.81 &4.78&4.78&4.88 &4.32&4.69&4.56&4.75 &3.97\\ +$^1A_2' (\pi \ra \pis)$ &5.84&5.80 &5.81&5.78 &5.78&5.75&5.95 &5.59&5.35&5.36&5.71 &5.70\\ +$^1A_1' (\pi \ra \pis)$ &7.45&7.45 &7.31&7.31 &7.24&7.24&7.30 & &7.21&6.90&7.18 &6.86\\ +$^1E' (n \ra 3s)$ &7.44&7.41 &7.24&7.21 &7.35&7.32&7.45 & &7.38&7.16& & \\ +$^1E'' (n \ra \pis)$ &7.89&7.86 &7.82&7.80 &7.79&7.78&7.98 & & &7.78&7.78 &\\ +$^1E' (\pi \ra \pis)$ &8.12&8.13 &7.97& &7.92&7.94&8.34 & &7.82&7.72&7.84 &7.76\\ +$^3A_2'' (n \ra \pis)$ &4.40&4.40 &4.35&4.35 &4.33& &4.51 &3.87&\\ +$^3E'' (n \ra \pis)$ &4.59&4.59 &4.52&4.52 &4.51& &4.61 &4.04&\\ +$^3A_1'' (n \ra \pis)$ &4.87& &4.78&4.76 &4.75& &4.71 &4.15&\\ +$^3A_1' (\pi \ra \pis)$ &4.88&4.85 &4.88&4.85 &4.88& &5.05 & &\\ +$^3E' (\pi \ra \pis)$ &5.70&5.68 &5.64& &5.61& &5.73 & &\\ +$^3A_2' (\pi \ra \pis)$ &6.85&6.84 &6.69&6.68 &6.63& &6.36 &4.76&\\ +\hline + \end{tabular} + \end{footnotesize} +\vspace{-0.4 cm} +\begin{flushleft} +\begin{footnotesize} +$^a${{\CASPT} results from Ref.~\citenum{Fis03b};} +$^b${{\STEOM} results from Ref.~\citenum{Noo99};} +$^c${SAC-CI results from Ref.~\citenum{Li07b};} +$^d${EOM-CCSD({$\tilde{{T}}$}) results from Ref.~\citenum{Del97b};} +$^e${UV max from Ref.~\citenum{Bol84};} +$^f${EEL from Ref.~\citenum{Lin15};} +$^g${{\CASPT} results from Ref.~\citenum{Oli05};} +$^h${CC3-ext.~results from Ref.~\citenum{Sil10c}.} +\end{footnotesize} +\end{flushleft} +\end{table} + + +\section{Theoretical Best Estimates} + +Table \ref{Table-tbe} reports our two sets of TBE: a set obtained with the {\AVTZ} basis set and one set including an additional correction for the one-electron basis set incompleteness error. The details of our protocol employed to generate +these TBE are also provided in Table \ref{Table-tbe}. For all states with a dominant single-excitation character (that is when $\Td > 80\%$), we rely on CC results using an incremental strategy to generate these TBE. \hl{As explained in the footnotes +of Table} \ref{Table-tbe}, \hl{this means that we add the basis set correction (i.e., the excitation energy difference between two calculations performed with a large and a small basis set) obtained with a ``lower'' level of theory, e.g., CC3, to correct the +result obtained at a ``higher'' level of theory, e.g., CCSDTQ, but with the smaller basis set. In our previous contribution,} \cite{Loo18a} \hl{we have extensively tested this protocol for small compounds for which CCSDTQ/\emph{aug}-cc-pVTZ +calculations were achievable. It turned out that correcting CCSDTQ/6-31+G(d) with CC3 or CCSDT basis set effect was very effective with a MAE of 0.01 eV as compared to the true value.} There are only two exceptions \hl{for which we eschew to +use this CC incremental strategy: two ES in acrolein for which nicely converged FCI values indicated non-negligible CCSDT errors}. For ES with $\Td$ values between $70\%$ and $80\%$, our previous works indicated that {\CCSDT} tends to +overshoot the transition energies by roughly $0.05$--$0.10$ eV, and that {\NEV} errors tend to be, on average, slightly larger. \cite{Loo19c} Therefore, if {\CCSDTQ} or {\FCI} results are not available, it is extremely difficult to make the final call. +For the other transitions, we relied either on the current or previous FCI data or the {\NEV} values as reference. The italicized transition energies in Table \ref{Table-tbe} are believed to be (relatively) less accurate. This is the case when: i) +the {\NEV} result has to be selected; ii) the CC calculations yield quite large changes in excitation energies while incrementing the excitation order by one unit despite large $\Td$; and iii) there is a very strong ES mixing making hard to follow a +specific transition from one method (or one basis) to another. + +To determine the basis set corrections beyond augmented triple-$\zeta$, we use the {\CCT}/{\AVQZ} or {\CCT}/{\AVPZ} results. For several compounds, we also provide in the SI, {\CCT}/d-{\AVQZ} transition energies (\ie, with an +additional set of diffuse functions). However, we do not consider such values as reference because the addition of a second set of diffuse orbitals only significantly modifies the transition energies while also inducing a stronger ES mixing. +We also stick to the frozen-core approximation for two reasons: i) the effect of correlating the core electrons is generally negligible (typically $\pm 0.02$ eV) for the compounds under study (see the SI for examples); and ii) it would be, in principle, +necessary to add core polarization functions in such a case. + +Table \ref{Table-tbe} encompasses 238 ES, each of them obtained, at least, at the {\CCSDT} level. This set can be decomposed as follows: 144 singlet and 94 triplet transitions, or 174 valence (99 $\pi \ra \pis$, 71 $n \ra \pis$ and 4 double excitations) +and 64 Rydberg transitions. Among these transition energies, fourteen can be considered as ``unsafe'' and are reported in italics accordingly. This definitely corresponds to a very significant extension of our previous ES data sets (see Introduction). +Taken all together, they offer a consistent, diverse and accurate ensemble of transition energies for approximately 350 electronic transitions of various natures in small and medium-sized organic molecules. Table \ref{Table-tbe} also reports 90 oscillator +strengths, $f$, which makes it, to the best of our knowledge, the largest set of {\CCT}/{\AVTZ} oscillator strengths reported to date, the previous effort being mostly performed at the {\CCT}/TZVP level for Thiel's set. \cite{Kan14} It should also be pointed +out that all these data are obtained on {\CCT}/{\AVTZ} geometries, consistently with our previous works. \cite{Loo18a,Loo19c} + +\renewcommand*{\arraystretch}{.55} +\LTcapwidth=\textwidth + +\begin{footnotesize} +\begin{longtable}{p{3.3cm}lcccccc} +\caption{\small TBE values (in eV) for all considered states alongside their corresponding oscillator strength, $f$, and percentage of single excitations, $\Td$, obtained at the \CCT/{\AVTZ} level. +The composite protocol to generate these TBE is also reported (see footnotes). In the right-most column, we list the TBE values obtained by including an additional correction (obtained at the {\CCT} level) for basis set incompleteness error. +Values displayed in italics are likely to be relatively less accurate. All values are obtained in the frozen-core approximation.} \label{Table-tbe} \vspace{-0.3 cm}\\ +\hline + & & & & \mc{2}{l}{TBE/{\AVTZ}} & \mc{2}{l}{TBE/CBS} \\ + & State & $f$ & $\Td$ & Value & Protocol$^a$ & Value & Corr. \\ +\hline +\endfirsthead +\hline + & & & & \mc{2}{l}{TBE/{\AVTZ}} & \mc{2}{l}{TBE/CBS} \\ + & State & $f$ & $\Td$ & Value & Protocol $^a$ & Value & Corr. \\ +\hline +\endhead +\hline \mc{7}{r}{{Continued on next page}} \\ +\endfoot +\hline +\endlastfoot +Acetone &$^1A_2 (\Val; n \ra \pis)$ & & 91.1 & 4.47 & B & 4.48 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.000 & 90.5 & 6.46 & B & 6.51 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; n \ra 3p)$ & & 90.9 & 7.47 & B & 7.44 & \AVQZ \\ + &$^1A_1 (\mathrm{R}; n \ra 3p)$ &0.004 & 90.6 & 7.51 & B & 7.55 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.029 & 91.2 & 7.62 & B & 7.63 & \AVQZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 97.8 & 4.13 & D & 4.15 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.7 & 6.25 & D & 6.27 & \AVQZ \\ +Acrolein &$^1A'' (\Val; n \ra \pis)$ &0.000 & 87.6 & 3.78 & G & 3.79 & \AVQZ \\ + &$^1A' (\Val; \pi \ra \pis)$ &0.344 & 91.2 & 6.69 & {\CCSDT}/\AVTZ & 6.69 & \AVQZ \\ + &$^1A'' (\Val; n \ra \pis)$ &0.000 & 79.4 & \emph{6.72} & D &\emph{6.74} & \AVQZ \\ + &$^1A' (\mathrm{R}; n \ra 3s)$ &0.109 & 89.4 & 7.08 & D & 7.12 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 97.0 & 3.51 & H & 3.50 & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 98.6 & 3.94 & D & 3.95 & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 98.4 & 6.18 & D & 6.19 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 92.7 & \emph{6.54} & E & \emph{6.55}& \AVQZ \\%remove +Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & & 86.3 & 5.06 & {\CCSDT}/\AVTZ & 5.06 &\AVQZ \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ & & 92.9 & 6.45 & {\CCSDT}/\AVTZ &6.44 &\AVQZ \\ + &$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$ & & 92.8 & 6.52 & {\CCSDT}/\AVTZ &6.54 &\AVQZ \\ + &$^1A_{2u} (\mathrm{R}; \pi \ra 3p)$ &0.066 & 93.4 & 7.08 & {\CCSDT}/\AVTZ &7.10 &\AVQZ \\ + &$^1E_{2u} (\mathrm{R}; \pi \ra 3p)$ & & 92.8 & 7.15 & {\CCSDT}/\AVTZ &7.16 &\AVQZ \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.6 & 4.16 & D &4.17 &\AVQZ \\ + &$^3E_{1u}(\Val; \pi \ra \pis)$ & & 97.1 & 4.85 & D &4.86 &\AVQZ \\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & & 98.1 & 5.81 & D & 5.81 &\AVQZ \\ +Butadiene &$^1B_u (\Val; \pi \ra \pis)$ &0.664 & 93.3 & 6.22 & B & 6.21 & \AVQZ \\ + &$^1B_g (\mathrm{R}; \pi \ra 3s)$ & & 94.1 & 6.33 & B & 6.35 & \AVQZ \\ + &$^1A_g (\Val; \pi \ra \pis)$ & & 75.1 & 6.50 & F & 6.50 & \AVQZ \\ + &$^1A_u (\mathrm{R}; \pi \ra 3p)$ &0.001 & 94.1 & 6.64 & B & 6.66 & \AVQZ \\ + &$^1A_u (\mathrm{R}; \pi \ra 3p)$ &0.049 & 94.1 & 6.80 & B & 6.82 & \AVQZ \\ + &$^1B_u (\mathrm{R}; \pi \ra 3p)$ &0.055 & 93.8 & 7.68 & C & 7.54 & \AVQZ \\ + &$^3B_u (\Val; \pi \ra \pis)$ & & 98.4 & 3.36 & D & 3.37 & \AVQZ \\ + &$^3A_g (\Val; \pi \ra \pis)$ & & 98.7 & 5.20 & D & 5.21 & \AVQZ \\ + &$^3B_g (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 6.29 & D & 6.31 & \AVQZ \\ +Cyanoacetylene &$^1\Sigma^- (\Val; \pi \ra \pis)$ & & 94.3 & 5.80 & A & 5.79 & \AVPZ\\ + &$^1\Delta (\Val; \pi \ra \pis)$ & & 94.0 & 6.07 & A & 6.05 &\AVPZ\\ + &$^3\Sigma^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.44 & {\CCSDT}/\AVTZ & 4.46 &\AVPZ \\ + &$^3\Delta (\Val; \pi \ra \pis)$ & & 98.2 & 5.21 & {\CCSDT}/\AVTZ & 5.21 & \AVPZ\\ + &$^1A'' [\mathrm{F}] (\Val; \pi \ra \pis)$ & 0.004 & 93.6 & 3.54 & A & 3.54 & \AVQZ \\ +Cyanoformaldehyde &$^1A'' (\Val; n \ra \pis)$ & 0.001 & 89.8 & 3.81 & {\CCSDT}/\AVTZ & 3.82 & \AVQZ \\ + &$^1A'' (\Val; \pi \ra \pis)$ & 0.000 & 91.9 & 6.46 & {\CCSDT}/\AVTZ & 6.45 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 97.6 & 3.44 & D & 3.45 & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 98.4 & 5.01 & D & 5.02 & \AVQZ \\ +Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & & 94.1 & 6.39 & A & 6.38 & \AVPZ\\ + & $^1\Delta_u (\Val; \pi \ra \pis)$ & & 93.4 & 6.66 & A & 6.64 & \AVPZ\\ + & $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.91 & B & 4.93 & \AVPZ \\ + & $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & & 93.4 & 5.05 & A & 5.03 & \AVPZ \\ +Cyclopentadiene &$^1B_2 (\Val; \pi \ra \pis)$ &0.084 & 93.8 & 5.56 & {\CCSDT}/\AVTZ & 5.55 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 94.0 & 5.78 & {\CCSDT}/\AVTZ & 5.80 & \AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.037 & 94.2 & 6.41 & {\CCSDT}/\AVTZ & 6.42 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.8 & 6.46 & {\CCSDT}/\AVTZ & 6.47 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.046 & 94.2 & 6.56 &{\CCSDT}/\AVTZ & 6.55 & \AVQZ\\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.001 & 78.9 & \emph{6.52} & {\CCSDT}/\AVTZ & \emph{6.52} & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 98.4 & 3.31 & D & 3.31 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.6 & 5.11 & D & 5.12 & \AVQZ \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 5.73 & D & 5.75 & \AVQZ \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.9 & 6.36 & D & 6.38 & \AVQZ \\ +Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ &0.000 & 87.7 & 4.26 & B & 4.28 & \AVPZ \\ + &$^1A_2 (\Val; n \ra \pis)$ & & 91.0 & 5.55 & B & 5.56 &\AVPZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.003 & 90.8 & 6.34 & B & 6.40 & \AVPZ \\ + &$^1B_2 (\Val; \pi \ra \pis$) &0.047 & 86.5 & 6.54 & B & 6.56 & \AVPZ\\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.018 & 91.1 & 6.98 & B & 7.01 & \AVPZ \\ + &$^1A_1 (\mathrm{R}; n \ra 3p)$ &0.003 & 91.2 & 7.02 & B & 7.08 &\AVPZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.320 & 90.8 & 8.28 & B & 8.26 &\AVPZ \\ + &$^3B_1 (\Val; n \ra \pis)$ & & 96.0 & 3.93 & {\CCSDT}/\AVTZ & 3.96 & \AVPZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 97.9 & 4.88 & {\CCSDT}/\AVTZ & 4.91 & \AVPZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 97.5 & 5.35 & {\CCSDT}/\AVTZ & 5.37 & \AVPZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.1 & 6.79 & {\CCSDT}/\AVTZ & 6.81 & \AVPZ\\ +Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & & 89.6 & 3.41 & B & 3.41 & \AVPZ \\ + &$^1B_1 (\Val; n \ra \pis)$ &0.000 & 84.8 & 3.45 & B & 3.48 & \AVPZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ &0.007 & 83.0 & 4.60 & B & 4.62 & \AVPZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.048 & 91.8 & 5.34 & B & 5.40 & \AVPZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.228 & 89.0 & 5.46 & B & 5.46 & \AVPZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3p)$ &0.084 & 91.3 & 5.92 & B & 5.94 & \AVPZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 97.2 & 3.28 & D & 3.28 & \AVPZ \\ + &$^3B_1 (\Val; n \ra \pis)$ & & 94.5 & 3.32 & {\CCSDT}/\AVTZ & 3.36 & \AVPZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 96.5 & 4.01 & D & 4.04 & \AVPZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.2 & 4.01 & D & 4.01 & \AVPZ \\ +Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & & 94.4 & 5.33 & A & 5.32 & \AVPZ \\ + &$^1\Delta_u (\Val; \pi \ra \pis)$ & & 94.1 & 5.61 & A & 5.60 & \AVPZ \\ + &$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.10 & C & 4.13 & \AVPZ \\ + &$^3\Delta_u (\Val; \pi \ra \pis)$ & & 98.2 & 4.78 & B & 4.78 &\AVPZ \\ +Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 93.8 & 6.09 &{\CCSDT}/\AVTZ & 6.11 &\AVQZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ &0.163 & 93.0 & 6.37 &{\CCSDT}/\AVTZ & 6.37 &\AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.000 & 92.4 & 6.56 &{\CCSDT}/\AVTZ & 6.56 &\AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.038 & 93.9 & 6.64 &{\CCSDT}/\AVTZ & 6.66 &\AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.6 & 6.81 &{\CCSDT}/\AVTZ & 6.83 &\AVQZ \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.008 & 93.5 & 7.24 & D & 7.14 &\AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 98.4 & 4.20 & D & 4.20 &\AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.1 & 5.46 & D & 5.47 &\AVQZ \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.9 & 6.02 & D & 6.05 &\AVQZ \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.9 & 6.59 & D & 6.61 &\AVQZ \\ +Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 0.000 & 91.0 & 2.88 & B & 2.88 & \AVPZ \\ + &$^1B_g (\Val; n \ra \pis)$ & & 88.3 & 4.24 & B & 4.25 & \AVPZ \\ + &$^1A_g (\Val; n,n \ra \pis,\pis)$ & & 0.5 & 5.61 & F & 5.60 & \AVPZ \\% + &$^1B_g (\Val; n \ra \pis)$ & & 83.9 & 6.57 & B & 6.58 & \AVPZ \\ + &$^1B_u (\mathrm{R}; n \ra 3p)$ & 0.095 & 91.7 & 7.71 & B & 7.78 & \AVPZ \\ + &$^3A_u (\Val; n \ra \pis)$ & & 97.6 & 2.49 & {\CCSDT}/\AVTZ & 2.50 & \AVPZ \\ + &$^3B_g (\Val; n \ra \pis)$ & & 97.4 & 3.89 & {\CCSDT}/\AVTZ & 3.91 & \AVPZ \\ + &$^3B_u (\Val; \pi \ra \pis)$ & & 98.5 & 5.15 & {\CCSDT}/\AVTZ & 5.17 & \AVPZ \\ + &$^3A_g (\Val; \pi \ra \pis)$ & & 98.8 & 6.30 & {\CCSDT}/\AVTZ & 6.31 & \AVPZ \\ +Imidazole &$^1A'' (\mathrm{R}; \pi \ra 3s)$ & 0.001 & 93.0 & 5.71 & D & 5.73 & \AVQZ \\ + &$^1A' (\Val; \pi \ra \pis)$ & 0.124 & 89.6 & 6.41 & D & 6.41 & \AVQZ \\ + &$^1A'' (\Val; n \ra \pis)$ & 0.028 & 93.6 & 6.50 & D & 6.53 & \AVQZ \\ + &$^1A' (\mathrm{R}; \pi \ra 3p)$ & 0.035 & 88.9 & \emph{6.83} & D &\emph{6.82} & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 98.3 & 4.73 & E & 4.74 & \AVQZ \\ + &$^3A'' (\mathrm{R}; \pi \ra 3s)$ & & 97.6 & 5.66 & D & 5.69 & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 97.9 & 5.74 & E & 5.75 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 97.3 & 6.31 & D & 6.31 & \AVQZ \\ +Isobutene &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 0.006 & 94.1 & 6.46 & {\CCSDT}/\AVTZ & 6.48 & \AVQZ \\ + &$^1A_1 (\mathrm{R}; \pi \ra 3p)$ & 0.228 & 94.2 & 7.01 & {\CCSDT}/\AVTZ & 7.00 & \AVQZ \\ + &$^3A_1 (\Val; (\pi \ra \pis)$ & & 98.9 & 4.53 & D & 4.54 & \AVQZ \\ +Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 0.011 & 85.4 & 4.28 & B & 4.29 & \AVPZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 0.005 & 93.6 & 5.44 & B & 5.47 & \AVPZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.3 & 5.96 & B & 5.98 & \AVPZ \\ + &$^1A_1(\Val; \pi \ra \pis)$ & 0.224 & 92.8 & \emph{6.12} & B & \emph{6.03} & \AVPZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 97.2 & 3.49 & {\CCSDT}/\AVTZ & 3.50 & \AVPZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.6 & 4.74 & D & 4.75 & \AVPZ \\ +Propynal & $^1A'' (\Val; n \ra \pis)$ & 0.000 & 89.0 & 3.80 & {\CCSDT}/\AVTZ & 3.81 & \AVQZ \\ + &$^1A'' (\Val; \pi \ra \pis)$ & 0.000 & 92.9 & 5.54 & {\CCSDT}/\AVTZ & 5.53 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 97.4 & 3.47 & D & 3.48 & \AVQZ \\ + &$^3A' (\Val; \pi \ra \pis)$ & & 98.3 & 4.47 & D & 4.48 & \AVQZ \\ +Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ &0.006 & 90.1 & 4.15 & {\CCSDT}/\AVTZ & 4.15 & \AVQZ \\ + &$^1A_{u} (\Val; n \ra \pis)$ & & 88.6 & 4.98 & {\CCSDT}/\AVTZ & 4.99 & \AVQZ \\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ &0.078 & 86.9 & 5.02 & {\CCSDT}/\AVTZ & 5.01 & \AVQZ \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & & 85.6 & 5.71 & {\CCSDT}/\AVTZ & 5.71 & \AVQZ \\ + &$^1A_{g} (\mathrm{R}; n \ra 3s)$ & & 91.1 & 6.65 & {\CCSDT}/\AVTZ & 6.69 & \AVQZ \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & & 84.2 & 6.74 & {\CCSDT}/\AVTZ & 6.74 & \AVQZ \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ &0.063 & 92.8 & 6.88 & {\CCSDT}/\AVTZ & 6.87 & \AVQZ \\ + &$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & & 93.8 & 7.21 & {\CCSDT}/\AVTZ & 7.24 & \AVQZ \\ + &$^1B_{2u} (\mathrm{R}; n \ra 3p)$ &0.037 & 90.8 & 7.24 & D & 7.28 &\AVQZ \\ + &$^1B_{1u} (\mathrm{R}; n \ra 3p)$ &0.128 & 91.4 & 7.44 & D & 7.47 &\AVQZ \\ + &$^1B_{1u} (\Val; \pi \ra \pis)$ &0.285 & 90.5 & \emph{7.98}& D & \emph{7.97} &\AVQZ \\ + &$^3B_{3u} (\Val; n \ra \pis)$ & & 97.3 & 3.59 & D & 3.59 & \AVQZ \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.5 & 4.35 & D & 4.36 & \AVQZ \\ + &$^3B_{2u} (\Val; (\pi \ra \pis)$ & & 97.6 & 4.39 & D & 4.39 & \AVQZ \\ + &$^3A_{u} (\Val; n \ra \pis)$ & & 96.1 & 4.93 & D & 4.94 & \AVQZ \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & & 97.0 & 5.08 & D & 5.09 & \AVQZ \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & & 97.0 & 5.28 & D & 5.28 & \AVQZ \\ +Pyridazine &$^1B_1 (\Val; n \ra \pis)$ &0.005 & 89.0 & 3.83 & D & 3.83 & \AVQZ \\ + &$^1A_2 (\Val; n \ra \pis)$ & & 86.9 & 4.37 & D &4.38 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.016 & 85.8 & 5.26 & D & 5.26 & \AVQZ \\ + &$^1A_2 (\Val; n \ra \pis)$ & & 86.2 & 5.72 & D &5.72 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.001 & 88.5 & 6.17 & D &6.21 & \AVQZ \\ + &$^1B_1 (\Val; n \ra \pis)$ &0.004 & 87.0 & 6.37 & D &6.37 & \AVQZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ &0.010 & 90.6 & 6.75 & D &6.74 &\AVQZ \\ + &$^3B_1 (\Val; n \ra \pis)$ & & 97.1 & 3.19 & D & 3.20 & \AVQZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 96.2 & 4.11 & D & 4.12 & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 98.5 & \emph{4.34} & D & 4.35 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 97.3 & 4.82 & D & 4.81 & \AVQZ \\ +Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 0.004 & 88.4 & 4.95 & D & 4.95 & \AVQZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 0.028 & 86.5 & 5.14 & D & 5.14 & \AVQZ \\ + &$^1A_2 (\Val; n \ra \pis)$ & & 87.9 & 5.40 & D & 5.41 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.010 & 92.1 & 6.62 & D & 6.61 & \AVQZ \\ + &$^1A_1 (\mathrm{R}; n \ra 3s)$ &0.011 & 89.7 & 6.76 & D & 6.80 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 93.2 & 6.82 & D & 6.84 &\AVQZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ & 0.319 & 90.0 & \emph{7.40}& D & \emph{7.42} &\AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 0.045 & 93.6 & 7.38 & D & 7.40 &\AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.291 & 90.5 & 7.39 & D & 7.40 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.5 & 4.30 & D &4.31 & \AVQZ \\ + &$^3B_1 (\Val; n \ra \pis)$ & & 97.0 & 4.46 & D &4.47 & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 97.3 & 4.79 & D &4.79 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 97.1 & 5.04 & E &5.04 & \AVQZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 95.8 & 5.36 & D &5.38 &\AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 97.7 & 6.24 & D &6.24 & \AVQZ \\ +Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 0.005 & 88.6 & 4.44 & D &4.45 &\AVQZ\\ + &$^1A_2 (\Val; n \ra \pis)$ & & 88.5 & 4.85 & D &4.86 &\AVQZ\\ + &$^1B_2 (\Val; \pi \ra \pis)$ &0.028 & 86.3 & 5.38 & D &5.37 &\AVQZ \\ + &$^1A_2 (\Val; n \ra \pis)$ & & 86.7 & 5.92 & D &5.92 &\AVQZ \\ + &$^1B_1 (\Val; n \ra \pis)$ &0.005 & 86.7 & 6.26 & D &6.27 &\AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 3s)$ &0.005 & 90.3 & 6.70 & D &6.74 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.036 & 91.5 & 6.88 & D &6.87 & \AVQZ \\ + &$^3B_1 (\Val; n \ra \pis)$ & & 96.8 & 4.09 & D &4.10 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.3 & \emph{4.51} & D &\emph{4.52} & \AVQZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 96.5 & 4.66 & D &4.67 & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 97.4 & 4.96 & D &4.96 & \AVQZ \\ + Pyrrole &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 92.9 & 5.24 & {\CCSDT}/\AVTZ & 5.27 & \AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.015 & 92.4 & 6.00 & {\CCSDT}/\AVTZ & 6.03 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 93.0 & 6.00 & D & 6.02 & \AVQZ \\ + &$^1B_2 (\Val; (\pi \ra \pis)$ &0.164 & 92.5 & 6.26 & {\CCSDT}/\AVTZ & 6.23 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.001 & 86.3 & 6.30 & {\CCSDT}/\AVTZ & 6.29 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.003 & 92.6 & 6.83 & D & 6.74 & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 98.3 & 4.51 & D & 4.51 & \AVQZ \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.6 & 5.21 & D & 5.24 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 97.8 & 5.45 & D & 5.46 & \AVQZ \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 97.4 & 5.91 & D & 5.94 & \AVQZ \\ +Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 0.006 & 89.8 & 2.47 & {\CCSDT}/\AVTZ & 2.46 & \AVQZ \\ + &$^1A_{u} (\Val; n \ra \pis)$ & & 87.9 & 3.69 & {\CCSDT}/\AVTZ & 3.70 & \AVQZ \\ + &$^1A_{g} (\Val; n,n \ra \pis, \pis)$ & & 0.7 & \emph{4.61} & {\NEV}/\AVTZ & \emph{4.59} & \AVQZ\\% + &$^1B_{1g} (\Val; n \ra \pis)$ & & 83.1 & 4.93 & {\CCSDT}/\AVTZ & 4.92 & \AVQZ \\ + &$^1B_{2u} (\Val; \pi \ra \pis)$ & 0.055 & 85.4 & 5.21 & {\CCSDT}/\AVTZ & 5.20 & \AVQZ \\ + &$^1B_{2g} (\Val; n \ra \pis)$ & & 81.7 & 5.45 & {\CCSDT}/\AVTZ & 5.45 & \AVQZ \\ + &$^1A_{u} (\Val; n \ra \pis)$ & & 87.7 & 5.53 & {\CCSDT}/\AVTZ & 5.53 & \AVQZ \\ + &$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & & 0.7 & \emph{6.15} & {\NEV}/\AVTZ & \emph{6.13} & \AVQZ\\ + &$^1B_{2g} (\Val; n \ra \pis)$ & & 80.2 & 6.12 & D & 6.12 & \AVQZ \\ + &$^1B_{1g} (\Val; n \ra \pis)$ & & 85.1 & 6.91 & D & 6.91 & \AVQZ \\ + &$^3B_{3u} (\Val; n \ra \pis)$ & & 97.1 & 1.85 & D & 1.86 & \AVQZ \\ + &$^3A_{u} (\Val; n \ra \pis)$ & & 96.3 & 3.45 & D & 3.46 & \AVQZ \\ + &$^3B_{1g} (\Val; n \ra \pis)$ & & 97.0 & 4.20 & D & 4.21 & \AVQZ \\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & & 98.5 & \emph{4.49} & D & \emph{4.49} & \AVQZ \\ + &$^3B_{2u} (\Val; \pi \ra \pis)$ & & 97.5 & 4.52 & D & 4.52 & \AVQZ \\ + &$^3B_{2g} (\Val; n \ra \pis)$ & & 96.4 & 5.04 & D & 5.04 & \AVQZ \\ + &$^3A_{u} (\Val; n \ra \pis)$ & & 96.6 & 5.11 & D & 5.11 & \AVQZ \\ + &$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & & 5.7 & \emph{5.51} &{\NEV}/\AVTZ & \emph{5.50} & \AVQZ\\ + &$^3B_{1u} (\Val; \pi \ra \pis)$ & & 96.6 & 5.42 & D & 5.43 & \AVQZ \\ +Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & & 88.9 & 2.53 & B & 2.54 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 4s)$ & 0.052 & 91.3 & 5.56 & B & 5.61 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ & 0.242 & 90.6 & 5.88 & B & 5.86 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; n \ra 4p)$ & 0.028 & 92.4 & 6.51 & C & 6.52 & \AVQZ \\ + &$^1A_1 (\mathrm{R}; n \ra 4p)$ & 0.023 & 91.6 & 6.61 &B & 6.64 & \AVQZ \\ + &$^3A_2 (\Val; n \ra \pis)$ & & 97.4 & 2.33 & D & 2.34 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 98.7 & 3.45 & D & 3.46 & \AVQZ \\ +Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ &0.070 & 87.6 & 5.64 & {\CCSDT}/\AVTZ & 5.63 & \AVQZ \\ + &$^1B_2 (\Val; \pi \ra \pis)$ &0.079 & 91.5 & 5.98 & {\CCSDT}/\AVTZ & 5.96 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 92.6 & 6.14 & {\CCSDT}/\AVTZ & 6.16 & \AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3p)$ &0.010 & 90.1 & 6.14 & {\CCSDT}/\AVTZ & 6.11 & \AVQZ \\ + &$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & & 91.8 & 6.21 & {\CCSDT}/\AVTZ & 6.18 & \AVQZ \\ + &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ &0.000 & 92.8 & 6.49 & {\CCSDT}/\AVTZ & 6.52 & \AVQZ \\ + &$^1B_2 (\mathrm{R}; \pi \ra 3p)$ &0.082 & 92.4 & 7.29 & {\CCSDT}/\AVTZ & 7.18 & \AVQZ \\ + &$^1A_1 (\Val; \pi \ra \pis)$ &0.314 & 86.5 & \emph{7.31}& E & \emph{7.29} & \AVQZ \\ + &$^3B_2 (\Val; \pi \ra \pis)$ & & 98.2 & 3.92 & D & 3.91 & \AVQZ \\ + &$^3A_1 (\Val; \pi \ra \pis)$ & & 97.7 & 4.76 & D & 4.76 & \AVQZ \\ + &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & & 96.6 & 5.93 & D & 5.90 & \AVQZ \\ + &$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & & 97.5 & 6.08 & D & 5.98 & \AVQZ \\ +Thiopropynal &$^1A'' (\Val; n \ra \pis)$ & 0.000 & 87.5 & 2.03 & {\CCSDT}/\AVTZ & 2.04 & \AVQZ \\ + &$^3A'' (\Val; n \ra \pis)$ & & 97.2 & 1.80 & D & 1.81 & \AVQZ \\ +Triazine &$^1A_1'' (\Val; n \ra \pis)$ & & 88.3 & 4.72 & {\CCSDT}/\AVTZ & 4.72 & \AVQZ \\ + &$^1A_2'' (\Val; n \ra \pis)$ &0.014 & 88.3 & 4.75 & {\CCSDT}/\AVTZ & 4.74 & \AVQZ \\ + &$^1E'' (\Val; n \ra \pis)$ & & 88.3 & 4.78 & {\CCSDT}/\AVTZ & 4.78 & \AVQZ \\ + &$^1A_2' (\Val; \pi \ra \pis)$ & & 85.7 & 5.75 & {\CCSDT}/\AVTZ &5.75 &\AVQZ\\ + &$^1A_1' (\Val; \pi \ra \pis)$ & & 90.4 & 7.24 & {\CCSDT}/\AVTZ & 7.23 & \AVQZ \\ + &$^1E' (\mathrm{R}; n \ra 3s)$ &0.016 & 90.9 & 7.32 & {\CCSDT}/\AVTZ & 7.36 & \AVQZ \\ + &$^1E'' (\Val; n \ra \pis)$ & & 82.6 & 7.78 & {\CCSDT}/\AVTZ & 7.76 & \AVQZ \\ + &$^1E' (\Val; \pi \ra \pis)$ &0.451 & 90.0 & 7.94 & {\CCSDT}/\AVTZ & 7.93 & \AVQZ \\ + &$^3A_2'' (\Val; n \ra \pis)$ & & 96.7 & 4.33 & D & 4.34 & \AVQZ \\ + &$^3E'' (\Val; n \ra \pis)$ & & 96.6 & 4.51 & D & 4.51 & \AVQZ \\ + &$^3A_1'' (\Val; n \ra \pis)$ & & 96.2 & 4.73 & D & 4.74 & \AVQZ \\ + &$^3A_1' (\Val; \pi \ra \pis)$ & & 98.2 & 4.85 & D & 4.86 & \AVQZ \\ + &$^3E' (\Val; \pi \ra \pis)$ & & 96.9 & 5.59 & E & 5.59 & \AVQZ \\ + &$^3A_2' (\Val; (\pi \ra \pis)$ & & 97.6 & 6.62 & D & 6.61 & \AVQZ \\ + \end{longtable} + \end{footnotesize} +\begin{flushleft}\begin{footnotesize}\begin{singlespace} + \vspace{-0.6 cm} +$^a${ +Protocol A: {\CCSDT}/{\AVTZ} value corrected by the difference between {\CCSDTQ}/{\AVDZ} and {\CCSDT}/{\AVDZ}; +Protocol B: {\CCSDT}/{\AVTZ} value corrected by the difference between {\CCSDTQ}/{\Pop} and {\CCSDT}/{\Pop}; +Protocol C: {\CCT}/{\AVTZ} value corrected by the difference between {\CCSDTQ}/{\Pop} and {\CCT}/{\Pop}; +Protocol D: {\CCT}/{\AVTZ} value corrected by the difference between {\CCSDT}/{\AVDZ} and {\CCT}/{\AVDZ}; +Protocol E: {\CCT}/{\AVTZ} value corrected by the difference between {\CCSDT}/{\Pop} and {\CCT}/{\Pop}; +Protocol F: {\FCI}/{\AVDZ} value (from Ref.~\citenum{Loo19c}) corrected by the difference between {\CCSDT}/{\AVTZ} and {\CCSDT}/{\AVDZ}. +Protocol G: {\FCI}/{\Pop} value corrected by the difference between {\CCSDT}/{\AVTZ} and {\CCSDT}/{\Pop}; +Protocol H: {\FCI}/{\Pop} value corrected by the difference between {\CCT}/{\AVTZ} and {\CCT}/{\Pop}. +} +\end{singlespace}\end{footnotesize}\end{flushleft} + +\section{Benchmarks} + +Having at hand such a large set of accurate transition energies, it seems natural to pursue previous benchmarking efforts. More specifically, we assess here the performance of eight popular wavefunction approaches, namely, +CIS(D), {\AD}, {\CCD}, {\STEOM}, {\CCSD}, CCSDR(3), CCSDT-3, and {\CCT}. The complete list of results can be found in Table S40 of the SI. To identify the ES for all approaches, we have made, as for the TBE above +choices based on the usual criteria (symmetry, oscillator strength, ordering, and nature of the involved orbitals). Except for a few cases (see above), assignments are unambiguous. In addition, because all tested approaches are single-reference +methods, we have removed from the reference set the ``unsafe'' transition energies (in italics in Table \ref{Table-tbe}), as well as the four transitions with a dominant double excitation character (with $\Td < 50\%$ as listed in Table +\ref{Table-12}). For the latter transitions, only CCSDT-3 and {\CCT} are able to detect their presence, but with, of course, extremely large errors. A comprehensive list of results are collected in Table \ref{Table-12} which, more +specifically, gathers the MSE, MAE, RMSE, SDE, \MaxP, and \MaxN. As benchmarks of the {\NEV} method are quite rare, we have also considered the above-listed {\NEV} values in our method evaluation. Of course, the results +of such multi-configurational approaches significantly depend on the active space, but our main purpose is to know what typical error one can expect with such a model when reasonable, yet ``chemically-meaningful'' active spaces are considered. + Figure \ref{Fig-1} shows histograms of the error distributions for these nine methods. Before discussing these, let us stress two obvious biases of this +molecular set: i) it encompasses only conjugated organic molecules containing 4 to 6 non-hydrogen atoms; and ii) we mainly used {\CCSDTQ} (4 atoms) or {\CCSDT} (5--6 atoms) reference values. As discussed in +Section \ref{sec-ic} and in our previous work, \cite{Loo18a} the MAE obtained with these two methods are of the order of $0.01$ and $0.03$ eV, respectively. This means that any statistical quantity smaller than $\sim 0.02$--$0.03$ eV +is very likely to be irrelevant. + +\renewcommand*{\arraystretch}{1.0} +\begin{table}[htp] +\caption{Mean signed error (MSE), mean absolute error (MAE), root-mean square error (RMSE), standard deviation of the errors (SDE), as well as the positive [\MaxP] and negative [\MaxN] maximal errors with respect to the TBE/{\AVTZ} reported in Table \ref{Table-tbe}. +All these statistical quantities are reported in eV and have been obtained with the {\AVTZ} basis set. +``Count'' refers to the number of states.} +\label{Table-12} +\begin{tabular}{lccccccc} +\hline +Method & Count & MSE &MAE &RMSE &SDE &\MaxP &\MaxN \\ +\hline +CIS(D) &221& 0.16 &0.23 &0.29 &0.24 &0.96 &-0.69\\ +{\AD} &218& 0.01 &0.14 &0.20 &0.19 &0.64 &-0.73\\ +{\CCD} &223& 0.03 &0.15 &0.21 &0.20 &0.59 &-0.68\\ +{\STEOM} &190& 0.01 &0.12 &0.15 &0.14 &0.59 &-0.42\\ + {\CCSD} &223& 0.11 &0.13 &0.16 &0.12 &0.62 &-0.16\\ +CCSDR(3) &134& 0.05 &0.05 &0.07 &0.05 &0.36 &-0.03\\ +CCSDT-3 &127& 0.05 &0.05 &0.07 &0.04 &0.26 &0.00\\ +{\CCT} &223& 0.00 &0.01 &0.02 &0.02 &0.17 &-0.05\\ +{\NEV} &223 & 0.09 &0.13 &0.17 &0.14 &0.46 &-0.42\\ +\hline + \end{tabular} + \end{table} + +\begin{figure}[htp] + \includegraphics[scale=0.98,viewport=2cm 14.5cm 19cm 27.5cm,clip]{Figure-1.pdf} + \caption{Histograms of the error distribution obtained with various levels of theory, taking the TBE/{\AVTZ} of Table \ref{Table-tbe} as references. + Note the difference of scaling in the vertical axes.} + \label{Fig-1} +\end{figure} + +Let us analyze the global performance of all these methods, starting with the most accurate and computationally demanding single-reference models. The relative accuracies of {\CCT} and {\CCSDT}-3 as compared to {\CCSDT} remains an open question in the literature. \cite{Wat13,Dem13} +Indeed, to the best of our knowledge, the only two previous studies discussing this specific aspect are limited to very small compounds. \cite{Kan17,Loo18a} According to the results gathered in Table \ref{Table-12}, it appears that {\CCT} has a slight edge over {\CCSDT}-3, although +{\CCSDT}-3 is closer to {\CCSDT} in terms of formalism. Indeed, {\CCSDT}-3 seems to provide slightly too large transition energies (MSE of $+0.05$ eV). These conclusions are qualitatively consistent with the analyses performed on smaller derivatives, +\cite{Kan17,Loo18a} but the amplitude of the {\CCSDT}-3 errors is larger in the present set. Although the performance of {\CCT} might be unduly inflated by the use of {\CCSDT} and {\CCSDTQ} reference values, it is also clear that {\CCT} + very rarely fails (Figure \ref{Fig-1}). Consequently, {\CCT} transition energies can be viewed as extremely solid references for any transition with a dominant single-excitation character. This conclusion is again consistent with previous +analyses performed on smaller compounds, \cite{Hat05c,Kan17,Loo18a} as well as with recent comparisons between theoretical and experimental 0-0 energies performed by some of us on medium-sized molecules. \cite{Loo18b,Loo19a,Sue19} +To state it more boldly: it appears likely that {\CCT} is even more accurate than previously thought. In addition, thanks to the exhaustive and detailed comparisons made in the present work, we can safely conclude that {\CCT} regularly outperforms {\CASPT} and {\NEV}, even when +these methods are combined with relatively large active spaces. This statement seems to hold as long as the considered ES does not show a strong multiple excitation character, that is, when $\Td < 70\%$. + +The perturbative inclusion of triples as in CCSDR(3) yields a very small MAE ($0.05$ eV) for a much lighter computational cost as compared to {\CCSDT}. Nevertheless, as with {\CCSDT}-3, the CCSDR(3) transition energies have a clear tendency +of being too large, an error sign likely inherited from the parent {\CCSD} model. The $0.05$ eV MAE for CCSDR(3) is rather similar to the one obtained for smaller compounds when comparing to {\FCI} ($0.04$ eV), \cite{Loo18a} and is also inline with the +2009 benchmark study of Sauer et al. \cite{Sau09} + +{\CCSD} provides an interesting case study. The calculated MSE ($+0.11$ eV), indicating an overestimation of the transition energies, fits well with several previous reports. \cite{Sch08,Car10,Wat13,Kan14,Jac17b,Kan17,Dut18,Jac18a,Loo18a} +It is, nonetheless, larger than the one determined for smaller molecules ($+0.05$ eV), \cite{Loo18a} hinting that the performance of {\CCSD} deteriorates for larger compounds. Moreover, the {\CCSD} MAE of $0.13$ eV is much smaller than the one reported by +Thiel in his original work ($0.49$ eV) \cite{Sch08} but of the same order of magnitude as in the more recent study of K\'ann\'ar and Szalay performed on Thiel's set ($0.18$ eV for transitions with $\Td > 90\%$). \cite{Kan14} Retrospectively, it is pretty obvious that +Thiel's much larger MAE is very likely due to the {\CASPT} reference values. \cite{Sch08} Indeed, as we have shown several times in the present study, {\CASPT} transitions energies tend to be significantly too low, therefore exacerbating the usual {\CCSD} overestimation. + +With a single detailed benchmark study to date, \cite{Dut18} the {\STEOM} approach has received relatively little attention and its overall accuracy still needs to be corroborated. It is noteworthy that {\STEOM} provides a smaller MSE than {\CCSD} and comparable +MAE and RMSE. The spread of the error is however slightly larger as evidenced by Figure \ref{Fig-1} and the SDE values reported in Table \ref{Table-12}. These trends are the same as for smaller compounds. \cite{Loo18a} For Thiel's set, Dutta and coworkers +also reported a rather good performance for {\STEOM} with respect to the {\CCT}/TZVP reference data, though a slightly negative MSE is obtained in their case. \cite{Dut18} This could well be due to the different basis set considered in these two studies. It should be +nevertheless stressed that we only consider ``clean'' {\STEOM} results in the present work (see Computational Details), therefore removing several difficult cases that are included in the {\CCSD} statistics, \eg, the $A_g$ excitation in butadiene, which can slightly +bias the relative performance of {\STEOM} and {\CCSD}. + +For the three second-order methods, namely CIS(D), {\AD}, and {\CCD}, that are often used as reference to benchmark TD-DFT for ``real-life'' applications, the performance of the former method is clearly worse compared to the latter two which exhibit very +similar statistical behaviors. These trends were also reported in previous works. \cite{Hat05c,Jac18a,Sch08,Sil10c,Win13,Har14,Jac15b,Kan17,Loo18a} Interestingly, the {\CCD} MAE obtained here ($0.15$ eV) is significantly +smaller than the one we found for smaller compounds ($0.22$ eV). \cite{Loo18a} Therefore, in contrast to {\CCSD}, {\CCD} performance seems to improve with molecular size. As above, Thiel's original MAE for {\CCD} ($0.29$ eV) was likely too large due +to the selection of {\CASPT} reference values. \cite{Sch08} As already noticed by Szalay's group, \cite{Kan14,Kan17} although the MSE of {\CCD} is smaller than the one of {\CCSD}, the standard deviation is significantly larger +with the former model, \ie, {\CCD} is less consistent in terms of trends than {\CCSD}. + +Finally, one obtains a reasonably tight distribution with {\NEV}, with a net overestimation trend (MSE of $0.09$ eV) and a general behavior that is in fact quite comparable to (STEOM-){\CCSD} in terms of average and maximal deviations. +Nonetheless, we wish to point out that {\NEV} has the obvious advantage over {\CCSD} to be able to treat accurately ES characterized by a dominant double excitation character. As mentioned above, these were not included in the present +benchmark set. + +In Table \ref{Table-13}, we report a MAE decomposition for different subsets of ES. Note that, due to implementational limitations, only singlet ES could be computed with CCSDR(3) and CCSDT-3 which explains the lack of data for triplet ES. +A few interesting conclusions emerge from these results. First, the errors for singlet and triplet transitions are rather similar with all models, except for {\CCSD} that is significantly more effective for triplets. Dutta and coworkers observed the same +trend for Thiel's set with MAE of $0.20$ eV and $0.11$ eV for the singlet and triplet ES, respectively. \cite{Dut18} Turning to the comparison between valence and Rydberg states, we find that {\CCD} provides a better description of the former, +whereas {\CCSD} (and higher-order methods) yields the opposite trend. In fact, {\CCD} has the clear tendency to overestimate valence ES energies (MSE of $+0.10$ eV), and to underestimate Rydberg ES energies (MSE of $-0.17$ eV). +{\CCSD} is found to be much more consistent with MSE of $0.12$ and $0.09$ eV, respectively (see the SI). This relatively poorer performance of {\CCD} as compared to {\CCSD} for Rydberg ES is again perfectly consistent with other benchmarks, +\cite{Kan17,Dut18} although the MAE for {\CCD} ($0.18$ eV) reported in Table \ref{Table-13} remains relatively small as compared to the one given in Ref.~\citenum{Kan17}. We believe that it is likely due to the distinct types of Rydberg states +considered in these two studies. Indeed, we consider here (relatively) low-lying Rydberg transitions in medium-sized molecules, while K\'ann\'ar and Szalay (mostly) investigated higher-lying Rydberg states in smaller compounds. CIS(D), +{\AD}, {\CCD}, and {\STEOM} better describe $n\ra\pis$ transitions, whereas {\CCSD} seems more suited for $\pi\ra\pis$ transitions. The variations between the two subsets are probably not significant for the higher-order approaches. +The former observation agrees well with previous results obtained for smaller compounds \cite{Loo18a} and for Thiel's set, \cite{Sch08,Kan14} whereas the latter, less expected observation is likely dependent on the selected ES subset. \cite{Sch08,Kan17} +Finally, the average errors obtained with {\NEV} are rather uniform for all subsets. + +\renewcommand*{\arraystretch}{1.0} +\begin{table}[htp] +\caption{MAE (in eV) obtained with different methods for various classes of excited states.} +\label{Table-13} +\begin{tabular}{lcccccc} +\hline +Method & Singlet & Triplet & Valence & Rydberg & $n \ra \pis$ & $\pi \ra \pis$ \\ +\hline +CIS(D) &0.21 &0.25 &0.26 &0.15 &0.22 &0.28\\ +{\AD} &0.15 &0.13 &0.13 &0.17 &0.08 &0.17\\ +{\CCD} &0.16 &0.14 &0.14 &0.18 &0.08 &0.19\\ +{\STEOM} &0.11 &0.13 &0.11 &0.12 &0.08 &0.15\\ + {\CCSD} &0.16 &0.09 &0.14 &0.09 &0.19 &0.11\\ +CCSDR(3) &0.05 & &0.07 &0.02 &0.08 &0.06\\ +CCSDT-3 &0.05 & &0.06 &0.03 &0.08 &0.04\\ +{\CCT} &0.01 &0.01 &0.01 &0.01 &0.01 &0.02\\ +{\NEV} &0.15 &0.12 &0.13 &0.15 &0.11 &0.14\\ +\hline + \end{tabular} + \end{table} + +\section{Concluding remarks} + +We have computed highly-accurate vertical transition energies for a set of 27 organic molecules containing from 4 to 6 (non-hydrogen) atoms. To this end, we employed several state-of-the-art theoretical models with increasingly large diffuse basis sets. +Most of our theoretical best estimates are based on {\CCSDTQ} (4 atoms) or {\CCSDT} (5 and 6 atoms) excitation energies. For the vast majority of the listed excited states, the present contribution is the very first to disclose (sometimes basis-set extrapolated) {\CCSDT}/{\AVTZ} +and (true) {\CCT}/{\AVQZ} transition energies as well as {\CCT}/{\AVTZ} oscillator strengths for each dipole-allowed transition. Our set contains a total of 238 transition energies and 90 oscillator strengths, with a reasonably good balance between singlet, triplet, valence, +and Rydberg states. Among these 238 transitions, we believe that 224 are ``solid'' TBE, \ie, they are chemically accurate (MAE below $0.043$ eV or $1$ kcal.mol$^{-1}$) for the considered geometry. It allowed us to establish a reasonable error bar for several popular +ES models with lower computational cost: CIS(D), {\AD}, {\CCD}, {\STEOM}, {\CCSD}, CCSDR(3), CCSDT-3, {\CCT} and {\NEV}. It turns out that {\CCT} is extremely accurate, and, very likely should be considered as \hl{globally} more robust and trustworthy than +{\CASPT} or {\NEV}, except for ES with a predominant double excitation character. Other methods including corrections for the triples yield a mean absolute deviation around $0.05$ eV, whereas none of the second-order approaches has been found to be chemically accurate with MAE +in the $0.12$--$0.23$ eV range. + +Paraphrasing Thiel and coworkers, \cite{Sch08} we hope that this new set of vertical transition energies, combined or not with the ones described in our previous works, \cite{Loo18a,Loo19c} will be useful for the community, +will stimulate further developments and analyses in the field, and will provide new grounds for appraising the \emph{pros} and \emph{cons} of ES models already available or currently under development. We can +crystal-ball that the emergence of new {\SCI} algorithms optimized for modern supercomputer architectures will likely lead to the revision of some the present TBE, allowing to climb even higher on the accuracy ladder. \cite{Eri17} + +\begin{suppinfo} +Basis set and frozen core effects. +Definition of the active spaces for the multi-configurational calculations. +Additional details about the {\SCI} calculations and their extrapolation. +Benchmark data and further statistical analysis. +Geometries. +\end{suppinfo} + +\begin{acknowledgement} +P.F.L.~would like to thank \textit{Centre National de la Recherche Scientifique} for funding. +D.J.~acknowledges the \emph{R\'egion des Pays de la Loire} for financial support. This research used resources of i) the GENCI-TGCC (Grant No.~2019-A0060801738); ii) CCIPL (\emph{Centre de Calcul Intensif des Pays de Loire}); +iii) the Troy cluster installed in Nantes; and iv) CALMIP under allocations 2019-18005 (Toulouse). +This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''}. +\end{acknowledgement} + +\bibliography{biblio-new} + +\end{document} diff --git a/QUEST3/SI/.DS_Store b/QUEST3/SI/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 GIT binary patch literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0lnzMG3`;h!d%1g5e3dgbFa*m2U&j+zfj#$EW%PmbpY>}bJ5C71C3f@tRIZHJlp$${@Kv;Rr^`^;l%6N%X^Fe@vPmhNH0Qh{EMxLy4}o`0A{?d{3vBcLT2o4ZA)B 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b/QUEST3/biblio-new.bib new file mode 100644 index 0000000..fd35979 --- /dev/null +++ b/QUEST3/biblio-new.bib @@ -0,0 +1,56444 @@ +%% This BibTeX bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ + + +%% Created for Denis Jacquemin at 2020-05-04 20:57:13 +0200 + + +%% Saved with string encoding Unicode (UTF-8) + + +@string{acie = {Angew. Chem. Int. Ed. Engl.}} + +@string{acr = {Acc. Chem. Res.}} + +@string{acsnano = {ACS Nano}} + +@string{ccr = {Coord. Chem. Rev.}} + +@string{cp = {Chem. Phys.}} + +@string{cpc = {ChemPhysChem}} + +@string{cpl = {Chem. Phys. Lett.}} + +@string{cr = {Chem. Rev.}} + +@string{dp = {Dyes Pigm.}} + +@string{faraday = {J. Chem. Soc. Faraday Trans.}} + +@string{ic = {Inorg. Chem.}} + +@string{ijqc = {Int. J. Quantum Chem.}} + +@string{jacs = {J. Am. Chem. Soc.}} + +@string{jcc = {J. Comput. Chem.}} + +@string{jcp = {J. Chem. Phys.}} + +@string{jctc = {J. Chem. Theory Comput.}} + +@string{jm = {J. Mol. Struct.}} + +@string{joc = {J. Org. Chem.}} + +@string{jpc = {J. Phys. Chem.}} + +@string{jpca = {J. Phys. Chem. A}} + +@string{jpcb = {J. Phys. Chem. B}} + +@string{jpcc = {J. Phys. Chem. C}} + +@string{jpl = {J. Phys. Chem. Lett.}} + +@string{jppa = {J. Photochem. Photobiol. A: Chem.}} + +@string{jppc = {J. Photochem. Photobiol. C: Photochem. Rev.}} + +@string{ol = {Org. Lett.}} + +@string{pccp = {Phys. Chem. Chem. Phys.}} + +@string{pnas = {Proc. Natl. Acad. Sci. USA}} + +@string{pra = {Phys. Rev. A}} + +@string{prb = {Phys. Rev. B}} + +@string{prc = {Phys. Rev. C}} + +@string{prl = {Phys. Rev. Lett.}} + +@string{sm = {Synth. Met.}} + +@string{tca = {Theor. Chem. Acc.}} + +@string{tet = {Tetrahedron}} + +@string{tetlet = {Tetrahedron Lett.}} + +@string{theo = {J. Mol. Struct. (THEOCHEM)}} + + +@article{Eng12, + Author = {Engin,Selma and Sisourat,Nicolas and Carniato,St{\'e}phane}, + Date-Added = {2020-05-04 20:56:43 +0200}, + Date-Modified = {2020-05-04 20:57:13 +0200}, + Doi = {10.1063/1.4757725}, + Eprint = {https://doi.org/10.1063/1.4757725}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154304}, + Title = {Ab initio Study of Low-Lying Excited States of HCl: Accurate Calculations of Optical Valence-Shell Excitations}, + Url = {https://doi.org/10.1063/1.4757725}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4757725}} + +@article{Xu19, + Abstract = {The oscillator strengths and integral cross sections of the valence-shell excitations of HCl have significant applications in the studies of planetary atmospheres and interstellar gases. In the present work{,} the generalized oscillator strengths of the valence-shell excitations of HCl have been measured at an incident electron energy of 1500 eV and an energy resolution of 70 meV{,} and their momentum transfer dependence behaviors have been elucidated. It is observed that the generalized oscillator strength ratios of the b3Π1(ν′ = 0) state to the C1Π(ν′ = 0) state are a constant and independent of the squared momentum transfer{,} and this typical behavior in the momentum space is explained by the intraconfiguration mixing of the b3Π1 and C1Π states due to the spin--orbital interaction. The optical oscillator strengths of the valence-shell excitations have been obtained by extrapolating the generalized oscillator strengths to the limit of zero squared momentum transfer. The present optical oscillator strengths give an independent cross-check to the previous experimental and theoretical results{,} and it is found that most of the photoabsorption measurements are limited by the line saturation effect. The integral cross sections of the valence-shell excitations of HCl have been obtained systematically from the threshold to 5000 eV with the aid of the BE-scaling method.}, + Author = {Xu, Yuan-Chen and Liu, Ya-Wei and Du, Xiao-Jiao and Xu, Long-Quan and Zhu, Lin-Fan}, + Date-Added = {2020-05-04 20:51:03 +0200}, + Date-Modified = {2020-05-04 20:51:27 +0200}, + Doi = {10.1039/C9CP02284H}, + Issue = {31}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {17433--17440}, + Publisher = {The Royal Society of Chemistry}, + Title = {Oscillator Strengths and Integral Cross Sections of the Valence-Shell Excitations of HCl Studied by Fast Electron Scattering}, + Url = {http://dx.doi.org/10.1039/C9CP02284H}, + Volume = {21}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C9CP02284H}} + +@article{Li06c, + Author = {Li,Wen-Bin and Zhu,Lin-Fan and Yuan,Zhen-Sheng and Liu,Xiao-Jing and Xu,Ke-Zun}, + Date-Added = {2020-05-04 20:49:44 +0200}, + Date-Modified = {2020-05-04 20:50:22 +0200}, + Doi = {10.1063/1.2357955}, + Eprint = {https://doi.org/10.1063/1.2357955}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154310}, + Title = {Optical Oscillator Strengths for Valence-Shell and Br-$3d$ Inner-Shell Excitations of HCl and HBr}, + Url = {https://doi.org/10.1063/1.2357955}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2357955}} + +@article{Che02, + Author = {Cheng,Bing-Ming and Chung,Chao-Yu and Bahou,Mohammed and Lee,Yuan-Pern and Lee,L. C.}, + Date-Added = {2020-05-04 20:45:44 +0200}, + Date-Modified = {2020-05-04 20:46:15 +0200}, + Doi = {10.1063/1.1496476}, + Eprint = {https://doi.org/10.1063/1.1496476}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4293--4298}, + Title = {Quantitative Spectral Analysis of HCl and DCl in 120--220 nm: Effects of Singlet--Triplet Mixing}, + Url = {https://doi.org/10.1063/1.1496476}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1496476}} + +@article{Lee87, + Author = {Lee,L. C. and Wang,Xiuyan and Suto,Masako}, + Date-Added = {2020-05-04 19:04:09 +0200}, + Date-Modified = {2020-05-04 19:04:35 +0200}, + Doi = {10.1063/1.451897}, + Eprint = {https://doi.org/10.1063/1.451897}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4353-4361}, + Title = {Quantitative Photoabsorption and Fluorescence Spectroscopy of H$_2$S and D$2_S at 49--240 nm}, + Url = {https://doi.org/10.1063/1.451897}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.451897}} + +@article{Rau84, + Abstract = {Ab initio SCF and CI investigations of the ground and excited singlet electronic states of hydrogen sulfide 1, methanethiol 2, and hydrogen selenide 3 have been carried out. The moderately large atomic basis sets are augmented by bond functions for polarization and by sets of diffuse s and p functions to enable the description of the lower Rydberg excited states. Ionization potentials (IPs) are calculated by second-order, many-body RSPT. Corrections to Koopmans' theorem valence shell IPs are 1, 0.23--0.35 eV; 2, 0.36--0.79 eV; and 3, 0.17--0.29 eV. The calculated IPs for 2 (in eV) are 3a″, 9.25 (exp 9.44); 10a′, 11.96; 9a′, 13.82; 2a″, 15.30; and 8a′, 15.88. The computed oscillator strengths, excitation energies, and assignments of the uv spectra of H2S agree well with experiment and with previous calculations. All of the lower transitions of 2 originate from the nonbonding 3p orbital on S. The first band of the uv spectrum of 2, at 5.45 eV, is assigned to an intravalence transition to an antibonding MO involving both the SH and SC bonds, with a larger component of the former. The transition at 6.07 eV is to a Rydberg orbital with an admixture of SC antibonding character. The third band, at 6.76 eV, contains two of the transitions to the 4p manifold, the third occurring at 7.07 eV. The first transition originating from the second highest occupied MO, 10a′ → 4s, is computed to occur around 8.3 eV. For H2Se, 3, the symmetries of the lowest two singlet excited states are reversed relative to H2S. The state 11A2 precedes 11B1. Both states are dissociative, and transitions to them result in the diffuse absorption observed around 6 eV in the uv spectrum. The computations confirm previous experimental assignments for the Rydberg transitions to the 5p manifold and to 6s, at 7.51 and 8.36 eV, respectively. The first transition from the second highest occupied MO, 9a1 → 5s, is calculated to be strong, f = 0.1598, possibly broad, and to occur at 8.97 eV. The calculations on chiral 2 yield a substantial positive Cotton effect for the first transition of the enantiomer, which has a right handed twist between the SH bond and the CH bond perpendicular to it. The scant experimental circular dichroism results agree with this prediction if one makes reasonable conformational arguments.}, + Author = {Arvi Rauk and Scott Collins}, + Date-Added = {2020-05-04 16:39:55 +0200}, + Date-Modified = {2020-05-04 16:40:18 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(84)90232-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {438--452}, + Title = {The Ground and Excited States of Hydrogen Sulfide, Methanethiol, and Hydrogen Selenide}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284902327}, + Volume = {105}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284902327}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90232-7}} + +@article{Per97d, + Abstract = {The photoelectron and electronic absorption spectra of hydrogen sulfide and dihydrogen disulfide were calculated at the MP2 and Cl ab initio levels. A preliminary study of H2S was performed to optimize our calculations towards a convenient choice of an atomic orbitals basis set: f polarization orbitals were necessary for a good description of the Ï€ lone pair of the sulfur atom. The VUV spectrum of H2S was recorded up to 12 eV and agrees well with experimental and previously calculated data. Concerning the dihydrogen disulfide system, the last two molecular orbitals are degenerate for a dihedral angle equal to 90.8$\,^{\circ}$ and are very sensitive to it. We propose an interpretation of its photoelectron and VUV spectrum (up to 9 eV) and an extrapolation of the Rydberg spectrum via a set of calculated quantum defects of sulfur.}, + Author = {Marjorie Pericou-Cayere and Michel Gelize and Alain Dargelos}, + Date-Added = {2020-05-04 16:36:40 +0200}, + Date-Modified = {2020-05-04 16:37:12 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00300-X}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {81--89}, + Title = {Ab initio Calculations of Electronic Spectra of H$_2$S and H$_2$S$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/S030101049600300X}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S030101049600300X}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00300-X}} + +@article{Fen99, + Abstract = {Absolute photoabsorption oscillator strengths (cross-sections) for the valence-shell discrete and continuum regions of hydrogen sulphide from 4 to 30 eV have been measured using high-resolution (∼0.05 eV fwhm) dipole (e,e) spectroscopy. A wide-range spectrum, covering both the valence shell and the S 2p and 2s inner shells, has also been obtained from 5 to 260 eV at low resolution (∼1 eV fwhm), and this has been used to determine the absolute oscillator strength scale using valence-shell TRK (i.e., S(0)) sum-rule normalization. The presently reported high- and low-resolution absolute photoabsorption oscillator strengths are compared with previously published data from direct photoabsorption measurements. In addition, a dipole sum-rule analysis on the present photoabsorption data has been performed. The static dipole polarizability for hydrogen sulphide determined from the S(−2) sum-rule using the presently reported oscillator strengths is compared with previously reported polarizability values. Other dipole sums S(u) (u=−1,−3 to −6,−8,−10) and logarithmic dipole sums L(u) (u=−1 to −6) are also determined from the presently reported absolute photoabsorption differential oscillator strengths.}, + Author = {Renfei Feng and Glyn Cooper and C.E Brion}, + Date-Added = {2020-05-04 16:30:18 +0200}, + Date-Modified = {2020-05-04 16:31:02 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(99)00088-9}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {127 - 142}, + Title = {Absolute Oscillator Strengths for Hydrogen Sulphide: I. Photoabsorption in the Valence-Shell and the $S 2p$ and $2s$ Inner-Shell Regions (4--260 eV)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010499000889}, + Volume = {244}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010499000889}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(99)00088-9}} + +@article{Ert20, + Author = {Ertan,Emelie and Lundberg,Marcus and S{\o}rensen,Lasse Kragh and Odelius,Michael}, + Date-Added = {2020-05-04 16:19:04 +0200}, + Date-Modified = {2020-05-04 16:20:07 +0200}, + Doi = {10.1063/1.5145139}, + Eprint = {https://doi.org/10.1063/1.5145139}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094305}, + Title = {Setting the Stage for Theoretical X-Ray Spectra of the H$_2$S Molecule with Multi-Configurational Quantum Chemical Calculations of the Energy Landscape}, + Url = {https://doi.org/10.1063/1.5145139}, + Volume = {152}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5145139}} + +@article{Hui65, + Abstract = {Stark effect of the 11,0 → 10,1 and 21,1 → 22,0 rotational transitions of hydrogen sulfide has been investigated with a parallel-plate Stark spectrometer operating in the shorter millimeter wave length region. These transitions occur at 168.7 GHz and 216.7 GHz, respectively. By comparing the measured and the calculated Stark splittings pattern a value of the electric dipole moment of 0.974 D has been obtained.}, + Author = {C. Huiszoon and A. Dymanus}, + Date-Added = {2020-05-04 15:46:41 +0200}, + Date-Modified = {2020-05-04 15:47:04 +0200}, + Doi = {https://doi.org/10.1016/0031-8914(65)90146-1}, + Issn = {0031-8914}, + Journal = {Physica}, + Number = {7}, + Pages = {1049--1052}, + Title = {Stark Effect of Millimeter Wave Transitions: I. Hydrogen Sulfide}, + Url = {http://www.sciencedirect.com/science/article/pii/0031891465901461}, + Volume = {31}, + Year = {1965}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0031891465901461}, + Bdsk-Url-2 = {https://doi.org/10.1016/0031-8914(65)90146-1}} + +@article{Pra10, + Author = {Prascjer, B. P. and Woon, D. E. and Peterson, K. A. and Dunning, T. H. and Wilson, A. K.}, + Date-Added = {2020-03-09 15:25:04 +0100}, + Date-Modified = {2020-03-09 15:26:20 +0100}, + Journal = {Theor. Chem. Acc.}, + Pages = {69--82}, + Title = {Gaussian Basis Sets for use in Correlated Molecular Calculations. VII. Valence, Core-valence, and Scalar Relativistic Basis Sets for Li, Be, Na, and Mg}, + Volume = {128}, + Year = {2010}} + +@article{Yu18, + Abstract = {Ozone is widely used in air sterilization, food and medical disinfection in modern society, but high ozone levels in the living environment are considered harmful and have been associated with various respiratory diseases. Therefore, quick detection for ozone of part per million (ppm) levels is significant for living environment and an excited-state intramolecular proton transfer (ESIPT) compound has been synthesized. Due to an intrinsic excited-state intramolecular proton transfer (ESIPT) process, this ``off-on'' probe can fluoresce in the solid-state. This intrinsic fluorescent property makes it easy to detect lower concentration of ozone since the reaction product of probe can avoid being affected by pH and solubility through luminescence in the solid-state. The limit of gaseous ozone detection can be as low as 0.28 ppm for obviously distinguishable fluorescence colour from blue to cyan, showing that the probe can be useful for detecting ozone without the need of elaborate equipment.}, + Author = {Long Yu and Yingyun Li and Huan Yu and Kui Zhang and Xiaowan Wang and Xinfeng Chen and Ji Yue and Tianxi Huo and Hongwei Ge and Khalid A. Alamry and Hadi M. Marwani and Suhua Wang}, + Date-Added = {2020-03-04 15:34:05 +0100}, + Date-Modified = {2020-03-04 15:34:16 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.03.175}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Fluorescent probe, Ozone, Intramolecular proton transfer, Turn on, Visual detection}, + Pages = {717--723}, + Title = {A fluorescence probe for highly selective and sensitive detection of gaseous ozone based on excited-state intramolecular proton transfer mechanism}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400518306737}, + Volume = {266}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400518306737}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.03.175}} + +@article{Kum18, + Abstract = {Benzophenone azine based schiff base exhibiting AIE and ESIPT phenomenon has been synthesised and studied the photophysical behaviour towards detection of Al3+ ions. The results showed that compound 2 exhibit feeble excited state intramolecular proton transfer emission in CH3CN and undergo aggregation induced emission in >70% H2O-CH3CN. The compound 2 shows significant hydrodynamic diameter change from 20 nm to 200 nm upon increasing the H2O volume ratio in CH3CN. Compound 2 shows colorimetric and ``off-on'' emission response for Al3+, with detection limit of 2.7 × 10−7 M in CH3OH. The association of compound 2 to Al3+ also causes restriction in intramolecular motion induced emission. The hydrodynamic diameter of compound 2 increases from 335 nm to 625 nm in the presence of Al3+ ion in CH3OH.}, + Author = {Gulshan Kumar and Kamaldeep Paul and Vijay Luxami}, + Date-Added = {2020-03-04 15:33:07 +0100}, + Date-Modified = {2020-03-04 15:33:19 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.02.078}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {ESIPT, AIE, Azine, Schiff base, Chemosensor}, + Pages = {585--593}, + Title = {Aggregation induced emission-excited state intramolecular proton transfer based ``off-on'' fluorescent sensor for Al3+ ions in liquid and solid state}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400518303563}, + Volume = {263}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400518303563}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.02.078}} + +@article{Luo18, + Abstract = {Precise determination of hydrazine has gained a great importance for the environmental ecology and health risk assessment owing to the significant biotoxicity of hydrazine. However, most existing fluorescent hydrazine probes, whose selectivity relies on the nucleophilicity of one −NH2 group on hydrazine, cannot effectively discriminate hydrazine from other amine species, especially for hydroxylamine. In this work, we develop a simple fluorescent probe (TAPHP) for hydrazine detection based on a chemoselective hydrazine-induced chalcone cyclization. The probe responds specifically and quantitatively to hydrazine with a discernible ratiometric fluorescence change. Notably, the newly developed probe TAPHP can be successfully applied for hydrazine imaging in living cells and zebrafish embryos. This finding offers a straightforward strategy to achieve the high selectivity towards hydrazine, and may enlightening further development of hydrazine probes.}, + Author = {Zijie Luo and Bin Liu and Tianyi Qin and Kangning Zhu and Chen Zhao and Chengjun Pan and Lei Wang}, + Date-Added = {2020-03-04 15:32:19 +0100}, + Date-Modified = {2020-03-04 15:32:32 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.02.120}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Fluorescent probes, Chalcone cyclization, Hydrazine, Ratiometric, High selectivity}, + Pages = {229--236}, + Title = {Cyclization of chalcone enables ratiometric fluorescence determination of hydrazine with a high selectivity}, + Url = {http://www.sciencedirect.com/science/article/pii/S092540051830399X}, + Volume = {263}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S092540051830399X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.02.120}} + +@article{Gan18, + Abstract = {A HydroxyBenzothiazolyl dihydroPyrazole conjugate (HBP) featuring a modified acetylphenylhydrazine species armed with an N--N single bond forbidden from rotating was designed and employed for the sensitive and selective detection of hypochlorite (OCl−) anion. The probe exhibited weak fluorescence on account of photoinduced electron transfer (PET) from hydroxyphenyl dihydropyrazole moiety to benzothiazole which promptly changed upon OCl− induced oxidation of the dihydropyrazole species to pyrazole enhancing excited state intramolecular proton transfer (ESIPT) in the hydroxybenzothiazole counterpart. This led to excellent ratiometric fluorescence changes in the probe that conclusively proved its effectiveness at sensing OCl−. This unique{,} specific and fast oxidation was achieved selectively by OCl− as evidenced by competition experiments with various other reactive oxygen species (ROS){,} reactive nitrogen species (RNS) and anions. The mechanism has been supported by 1H-NMR titration studies along with DFT calculations. Notably{,} the probe responded remarkably to hypochlorite present in commercial bleach. Finally{,} the probe proved amenable to OCl− sensing in living matrices with no interference from trace amounts of ROS and RNS that inhabit living cells.}, + Author = {Gangopadhyay, Ankita and Ali, Syed Samim and Guria, Uday Narayan and Samanta, Sandip Kumar and Sarkar, Ripon and Datta, Pallab and Mahapatra, Ajit Kumar}, + Date-Added = {2020-03-04 15:31:20 +0100}, + Date-Modified = {2020-03-04 15:31:24 +0100}, + Doi = {10.1039/C8NJ03369B}, + Issue = {19}, + Journal = {New J. Chem.}, + Pages = {15990-15996}, + Publisher = {The Royal Society of Chemistry}, + Title = {A ratiometric hypochlorite sensor guided by PET controlled ESIPT output with real time application in commercial bleach}, + Url = {http://dx.doi.org/10.1039/C8NJ03369B}, + Volume = {42}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8NJ03369B}} + +@article{Lam19, + Abstract = {Excited-state intramolecular proton transfer involves a photochemical isomerization and creates the opportunity for the emission of two distinct wavelengths of light from a single fluorophore. The selectivity between these two wavelengths of emission is dependent on the environment around the fluorophore and suggests the possibility for ratiometric monitoring of protein microenvironments. Unfortunately{,} nonspecific binding of ESIPT fluorophores does not often lead to dramatic changes in the ratio between the two wavelengths of emission. A protein binding pocket was designed to selectively discriminate between the two channels of emission available to an ESIPT fluorophore. This work is significant because it demonstrates that specific interactions between the protein and the fluorophore are essential to realize strong ratiometric differences between the two possible wavelengths of emission. The design strategies proposed here lead to an ESIPT fluorophore that can discern subtle differences in the interface between two proteins.}, + Author = {Lampkin, Bryan J. and Monteiro, Cecilia and Powers, Evan T. and Bouc, Paige M. and Kelly, Jeffery W. and VanVeller, Brett}, + Date-Added = {2020-03-04 15:28:53 +0100}, + Date-Modified = {2020-03-04 15:29:01 +0100}, + Doi = {10.1039/C8OB02673D}, + Issue = {5}, + Journal = {Org. Biomol. Chem.}, + Pages = {1076--1080}, + Publisher = {The Royal Society of Chemistry}, + Title = {A designed protein binding-pocket to control excited-state intramolecular proton transfer fluorescence}, + Url = {http://dx.doi.org/10.1039/C8OB02673D}, + Volume = {17}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8OB02673D}} + +@article{Jia14, + Abstract = {A large majority of membrane proteins have one or more transmembrane regions consisting of α-helices. Membrane protein levels differ from one type of cell to another{,} and the expression of membrane proteins also changes from normal to diseased cells. For example{,} prostate cancer cells have been reported to have downregulated expression of membrane proteins{,} including zinc transporters{,} compared with normal prostate cells. These reports inspired us to design a fluorescence probe sensitive to protein α-helical structures to discriminate individual prostate cancer cells from normal ones. A benzazole derivative (1 in this study) was observed to emit strong fluorescence resulting from an excited-state intramolecular proton transfer (ESIPT) in protein α-helical environments. The intensity of ESIPT fluorescence of 1 was observed to be positively correlated with the α-helix content of proteins. The molecular docking simulation suggested that it had low energy for the binding of 1 to proteins when the binding sites were localized within the α-helical regions of protein via H-bonds. Furthermore{,} 1 was found to be localized in cell membranes through binding to transmembrane α-helical regions of membrane proteins{,} and was capable of probing differences in the α-helix contents of membrane proteins between normal and cancerous prostate cells through changes in the ESIPT emission intensity. These results indicated that 1 could distinguish individual prostate cancer cells from normal ones{,} as the changes in the ESIPT fluorescence intensity of 1 could reflect the regulation in expression of the membrane proteins including zinc transporters. This recognition strategy of individual prostate cancer cells might contribute to early diagnosis techniques for prostate cancer.}, + Author = {Jiang, Nan and Yang, Chanli and Dong, Xiongwei and Sun, Xianglang and Zhang, Dan and Liu, Changlin}, + Date-Added = {2020-03-04 15:27:47 +0100}, + Date-Modified = {2020-03-04 15:28:14 +0100}, + Doi = {10.1039/C4OB00405A}, + Issue = {28}, + Journal = {Org. Biomol. Chem.}, + Pages = {5250--5259}, + Publisher = {The Royal Society of Chemistry}, + Title = {An ESIPT fluorescent probe sensitive to protein α-helix structures}, + Url = {http://dx.doi.org/10.1039/C4OB00405A}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4OB00405A}} + +@article{Jia18, + Author = {Sedgwick, Adam C. and Dou, Wei-Tao and Jiao, Jin-Biao and Wu, Luling and Williams, George T. and Jenkins, A. Toby A. and Bull, Steven D. and Sessler, Jonathan L. and He, Xiao-Peng and James, Tony D.}, + Date-Added = {2020-03-04 15:26:50 +0100}, + Date-Modified = {2020-03-04 15:27:08 +0100}, + Doi = {10.1021/jacs.8b08457}, + Eprint = {https://doi.org/10.1021/jacs.8b08457}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 30277762}, + Number = {43}, + Pages = {14267--14271}, + Title = {An ESIPT Probe for the Ratiometric Imaging of Peroxynitrite Facilitated by Binding to Aβ-Aggregates}, + Url = {https://doi.org/10.1021/jacs.8b08457}, + Volume = {140}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/jacs.8b08457}} + +@article{Gwo13, + Author = {Goswami, Shyamaprosad and Das, Sangita and Aich, Krishnendu and Pakhira, Bholanath and Panja, Sukanya and Mukherjee, Subhra Kanti and Sarkar, Sabyasachi}, + Date-Added = {2020-03-04 15:25:55 +0100}, + Date-Modified = {2020-03-04 15:26:06 +0100}, + Doi = {10.1021/ol4026759}, + Eprint = {https://doi.org/10.1021/ol4026759}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {5412--5415}, + Title = {A Chemodosimeter for the Ratiometric Detection of Hydrazine Based on Return of ESIPT and Its Application in Live-Cell Imaging}, + Url = {https://doi.org/10.1021/ol4026759}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ol4026759}} + +@article{Fen15, + Abstract = {A new ratiometric florescence probe derived from 3-hydroxyflavone (3-HF) has been developed for selective and sensitive detection of human carboxylesterase 2 (CE2). The probe is designed by modulating the excited state intramolecular proton transfer (ESIPT) emission of 3-HF via introducing of 4-ethylbenzoyloxy group. Under physiological conditions, probe 1 displays satisfying stability with very low background signal, but it can be selectively hydrolyzed by CE2 to release free 3-HF which brings remarkable changes in fluorescence spectrum. Both reaction phenotyping and chemical inhibition assays demonstrate that probe 1 is highly selective for CE2 over other human hydrolases including carboxylesterase 1, cholinesterases and paraoxonases. Probe 1 has been applied successfully to measure the real activities of CE2 in human biological samples, as well as to screen CE2 inhibitors by using tissue preparations as the enzymes sources. Additionally, probe 1 is cell membrane permeable and can be used for cellular imaging of endogenous CE2 in living cells. All of these features make it possible to serve as a promising tool for exploring the individual differences in biological function of CE2, as well as for rapid screening of selective and potent inhibitors of CE2 for further clinical use.}, + Author = {Lei Feng and Zhao-Ming Liu and Jie Hou and Xia Lv and Jing Ning and Guang-Bo Ge and Jing-Nan Cui and Ling Yang}, + Date-Added = {2020-03-04 15:25:04 +0100}, + Date-Modified = {2020-03-04 15:25:21 +0100}, + Doi = {https://doi.org/10.1016/j.bios.2014.10.002}, + Issn = {0956-5663}, + Journal = {Biosens. Bioelectron.}, + Keywords = {Human carboxylesterase 2, Ratiometric fluorescent probe, 3-Hydroxylflavone, Bioimaging}, + Pages = {9--15}, + Title = {A highly selective fluorescent ESIPT probe for the detection of Human carboxylesterase 2 and its biological applications}, + Url = {http://www.sciencedirect.com/science/article/pii/S0956566314007866}, + Volume = {65}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0956566314007866}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bios.2014.10.002}} + +@article{Ser16b, + Author = {Serdiuk, Illia E. and Roshal, Alexander D. and B{\l}a{\.z}ejowski, Jerzy}, + Date-Added = {2020-03-04 15:22:14 +0100}, + Date-Modified = {2020-03-04 15:22:35 +0100}, + Doi = {10.1021/acs.jpca.6b03290}, + Eprint = {https://doi.org/10.1021/acs.jpca.6b03290}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27254728}, + Number = {25}, + Pages = {4325--4337}, + Title = {Origin of Spectral Features and Acid--Base Properties of 3,7-Dihydroxyflavone and Its Monofunctional Derivatives in the Ground and Excited States}, + Url = {https://doi.org/10.1021/acs.jpca.6b03290}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.6b03290}} + +@article{Pad17, + Author = {Padalkar, Vikas S. and Tsutsui, Yusuke and Sakurai, Tsuneaki and Sakamaki, Daisuke and Tohnai, Norimitsu and Kato, Kenichi and Takata, Masaki and Akutagawa, Tomoyuki and Sakai, Ken-ichi and Seki, Shu}, + Date-Added = {2020-03-04 15:20:50 +0100}, + Date-Modified = {2020-03-04 15:21:08 +0100}, + Doi = {10.1021/acs.jpcb.7b08073}, + Eprint = {https://doi.org/10.1021/acs.jpcb.7b08073}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 29058900}, + Number = {45}, + Pages = {10407--10416}, + Title = {Optical and Structural Properties of ESIPT Inspired HBT--Fluorene Molecular Aggregates and Liquid Crystals}, + Url = {https://doi.org/10.1021/acs.jpcb.7b08073}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.7b08073}} + +@article{Lux12, + Abstract = {Probes 1 and 2 (CH3CN--H2O; 4 : 1) at pH 7.0 $\pm$ 0.1 (10 mM{,} HEPES) selectively bind with Zn2+ ions and give a new emission band at 490 nm. These can estimate 20 nM Zn2+ ions as the lowest detection limit. The determination of Zn2+ ions by probe 1 is not interfered by the presence of other metal ions viz. Na+{,} K+{,} Mg2+{,} Ca2+{,} Sr2+{,} Fe2+{,} Co2+{,} Ni2+{,} Cd2+{,} Ag+{,} Hg2+. However{,} in the case of probe 2 Cu2+ causes only the fluorescence quenching. In acetonitrile{,} the addition of different concentrations of Cu2+ (2 μM{,} 5 μM{,} 10 μM) and a fixed amount of F− (25 μM) to a solution of 2 (0.25 μM{,} CH3CN) elaborates Cu2+ ion concentration dependent NOR{,} INH and AND Boolean operators with three distinct emission channels at 585{,} 515 and 400 nm{,} respectively.}, + Author = {Luxami, Vijay and Kumar, Subodh}, + Date-Added = {2020-03-04 15:18:03 +0100}, + Date-Modified = {2020-03-04 15:18:07 +0100}, + Doi = {10.1039/C2RA21170J}, + Issue = {23}, + Journal = {RSC Adv.}, + Pages = {8734-8740}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT based dual fluorescent sensor and concentration dependent reconfigurable boolean operators}, + Url = {http://dx.doi.org/10.1039/C2RA21170J}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2RA21170J}} + +@article{Lux08, + Abstract = {Title fluorophore (1) possessing 2{,}2′-binaphthol and benzimidazole moieties has been investigated for elaboration of half-subtractor logic operation. For comparison differently substituted systems have been studied. Fluorophore 1 showed strong fluorescence at 585 nm due to ESIPT phenomena which was completely quenched on addition of HClO4 with concomitant appearance of a new emission band at 435 nm with hypsochromic shift of 150 nm. The addition of TBAOH to the solution of 1 gave a new hypsochromically shifted emission band at 515 nm (Δλ = 70 nm) with concomitant quenching at 585 nm. Thus{,} fluorophore 1 with large differentials of emission maxima under neutral{,} acidic and basic conditions provides four opportunities for arithmetic operation half-subtractor. i.e. with 435/515 nm (INHIBIT) and 475 nm (XOR) gates and with 435/515 nm (INHIBIT) and 585 nm (XNOR) gates which have been elaborated as combinatorial logic circuits for a molecular half-subtractor with acid and base as input variables. The elaboration of half-subtractor with only XOR logic in the case of fluorophore 2 possessing a molecular structure half that of fluorophore 1 and complete lack of logic gates in fluorophore 5 with change in position of benzimidazole moiety further signify the importance of the structural architecture in fluorophore 1.}, + Author = {Luxami, Vijay and Kumar, Subodh}, + Date-Added = {2020-03-04 15:17:35 +0100}, + Date-Modified = {2020-03-04 15:17:40 +0100}, + Doi = {10.1039/B805558K}, + Issue = {12}, + Journal = {New J. Chem.}, + Pages = {2074-2079}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular half-subtractor based on 3{,}3′-bis(1H-benzimidazolyl-2-yl)[1{,}1′]binaphthalenyl-2{,}2′-diol}, + Url = {http://dx.doi.org/10.1039/B805558K}, + Volume = {32}, + Year = {2008}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B805558K}} + +@article{Mas18b, + Abstract = {An original molecular fluorophore displaying single keto (K*) excited-state intramolecular proton transfer (ESIPT) emission is presented in this article. Substitution at the 3 and 5 positions of the phenol ring of a 2-(2′-hydroxyphenylbenzoxazole) (HBO) dye by triethylsilyl-ethynyl fragments leads to a drastic enhancement of fluorescence in the solution-state as compared to unsubstituted analogues. This intense fluorescence emission is also retained in a protic solvent like ethanol and in the solid-state as embedded in a potassium bromide pellet or as 1% doped in a poly(methyl methacrylate) (PMMA) film. The experimental optical properties were confirmed by ab initio calculations. Random lasing (RL) studies performed on this ESIPT emitter show the presence of stimulated emission occurring above the threshold level of pumping energy density (Ïth ≈ 300 μJ cm−2) in the PMMA matrix. To the best of our knowledge{,} this study constitutes the first observation of RL based on ESIPT fluorescence.}, + Author = {Massue, Julien and Felouat, Abdellah and V{\'e}rit{\'e}, Pauline M. and Jacquemin, Denis and Cyprych, Konrad and Durko, Martyna and Sznitko, Lech and Mysliwiec, Jaroslaw and Ulrich, Gilles}, + Date-Added = {2020-03-04 15:15:24 +0100}, + Date-Modified = {2020-03-04 15:15:33 +0100}, + Doi = {10.1039/C8CP03814G}, + Issue = {30}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19958--19963}, + Publisher = {The Royal Society of Chemistry}, + Title = {An extended excited-state intramolecular proton transfer (ESIPT) emitter for random lasing applications}, + Url = {http://dx.doi.org/10.1039/C8CP03814G}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP03814G}} + +@article{Che15b, + Abstract = {Abstract A series of highly efficient deep red to near-infrared (NIR) emissive organic crystals 1--3 based on the structurally simple 2′-hydroxychalcone derivatives were synthesized through a simple one-step condensation reaction. Crystal 1 displays the highest quantum yield (Φf) of 0.32 among the reported organic single crystals with an emission maximum (λem) over 710 nm. Comparison between the bright emissive crystals 1--3 and the nearly nonluminous compounds 4--7 clearly gives evidence that a subtle structure modification can arouse great property changes, which is instructive in designing new high-efficiency organic luminescent materials. Notably, crystals 1--3 exhibit amplified spontaneous emissions (ASE) with extremely low thresholds. Thus, organic deep red to NIR emissive crystals with very high Φf have been obtained and are found to display the first example of NIR fluorescent crystal ASE.}, + Author = {Cheng, Xiao and Wang, Kai and Huang, Shuo and Zhang, Houyu and Zhang, Hongyu and Wang, Yue}, + Date-Added = {2020-03-04 15:13:59 +0100}, + Date-Modified = {2020-03-04 15:14:13 +0100}, + Doi = {10.1002/anie.201503914}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201503914}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {amplified spontaneous emission, near-infrared spectroscopy, organic crystals, proton transfer, Ï€-conjugation}, + Number = {29}, + Pages = {8369--8373}, + Title = {Organic Crystals with Near-Infrared Amplified Spontaneous Emissions Based on 2′-Hydroxychalcone Derivatives: Subtle Structure Modification but Great Property Change}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503914}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503914}, + Bdsk-Url-2 = {https://doi.org/10.1002/anie.201503914}} + +@article{Dua19, + Abstract = {A salicylidene derivative{,} N{,}N′-bis(salicylidene)-(2-(3′{,}4′-diaminophenyl)benzothiazole) (BTS){,} reactive in the Excited State Intramolecular Proton Transfer (ESIPT) process{,} was synthesized and its photophysical properties were evaluated{,} presenting an emission covering the entire range of the visible spectrum. Due to its broad emission band{,} BTS was successfully tested as an active layer in solution-processed organic light-emitting diodes with white-light emission. These diodes were prepared using solution-based protocols with the dye solubilized in a poly(9-vinylcarbazole) matrix. Different guest : host (polymer : BTS) molar ratios were used to optimize the diode performance. The optimized architecture rendered the best so far all-solution-processed ESIPT OLED with a luminance of 34 cd m−2 at 13.5 V with CIE coordinates 0.31{,} 0.40.}, + Author = {Duarte, Lu{\'\i}s Gustavo Teixeira Alves and Germino, Jos{\'e} Carlos and Berbigier, J{\^o}natas Faleiro and Barboza, Cristina Aparecida and Faleiros, Marcelo Meira and de Alencar Simoni, Deborah and Galante, Miguel Tayar and de Holanda, Matheus Serra and Rodembusch, Fabiano Severo and Atvars, Teresa Dib Zambon}, + Date-Added = {2020-03-04 15:11:50 +0100}, + Date-Modified = {2020-03-04 15:12:02 +0100}, + Doi = {10.1039/C8CP06485G}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1172--1182}, + Publisher = {The Royal Society of Chemistry}, + Title = {White-light generation from all-solution-processed OLEDs using a benzothiazole--salophen derivative reactive to the ESIPT process}, + Url = {http://dx.doi.org/10.1039/C8CP06485G}, + Volume = {21}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP06485G}} + +@article{Tom15, + Abstract = {The ``Excited-State Intramolecular Proton Transfer'' (ESIPT) reactions in a number of organic fluorophores are among the fastest basic chemical reactions known so far and their rates can be observed even on femtosecond time scale. Accordingly, the reactant concentration, as monitored by its emission, should be negligibly small. In sharp contrast to this conventional wisdom, however, the coexistence of the reactant and the product of this reaction is so frequently observed in condensed media. We then discuss two possible origins of these effects: when the ESIPT reaction is perturbed and hence is slow on the time scale of emission (kinetic control) or when the reverse reaction repopulating the reactant state is fast and leads to the excited-state equilibrium (thermodynamic control). Upon reviewing a great number of ESIPT prototypical systems, we summarize and discuss different criteria for distinguishing these cases based on the steady-state and time-resolved spectroscopic studies and derive correlations between reversibility of these reactions and the solvent-dependent effects observed in fluorescence spectra.}, + Author = {Vladimir I. Tomin and Alexander P. Demchenko and Pi-Tai Chou}, + Date-Added = {2020-03-04 15:01:36 +0100}, + Date-Modified = {2020-03-04 15:01:50 +0100}, + Doi = {https://doi.org/10.1016/j.jphotochemrev.2014.09.005}, + Issn = {1389-5567}, + Journal = {J. Photochem. Photobiol. C: Photochem. Rev.}, + Keywords = {Excited-State Intramolecular Proton Transfer, Excited-State Intramolecular Charge Transfer, Excited-state reaction, Reversibility, 3-Hydroxychromones}, + Pages = {1--18}, + Title = {Thermodynamic vs. kinetic control of excited-state proton transfer reactions}, + Url = {http://www.sciencedirect.com/science/article/pii/S1389556714000410}, + Volume = {22}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1389556714000410}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochemrev.2014.09.005}} + +@article{Ser17, + Abstract = {The review focuses on the investigations of molecular systems in which double intramolecular proton transfer can occur. Spe≿ific attention is paid to the transformations and deactivation processes in the electronically excited state of such compounds as well as their spectral, mainly fluorescent features. For each group of compounds thermodynamics, mechanisms and factors influencing double proton transfer are critically discussed. Moreover, an attempt was undertaken to correlate results of theoretical and experimental investigations as well as to estimate the perspectives in further design, investigations and applications of compounds of such a kind.}, + Author = {I.E. Serdiuk and A.D. Roshal}, + Date-Added = {2020-03-04 14:46:09 +0100}, + Date-Modified = {2020-03-04 14:46:20 +0100}, + Doi = {https://doi.org/10.1016/j.dyepig.2016.11.028}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Pages = {223--244}, + Title = {Exploring double proton transfer: A review on photochemical features of compounds with two proton-transfer sites}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720816308567}, + Volume = {138}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720816308567}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2016.11.028}} + +@article{Mas18, + Abstract = { Excited-State Intramolecular Proton Transfer (ESIPT)-capable emitters have been in the limelight in the past few years owing to their atypical photophysical features paving the way to the engineering of innovative applications. ESIPT emission originates from a proton transfer occurring in the electronic excited-state which can be partially frustrated by multiple factors leading to finely tunable dual emission profiles that are highly dependent on the physical properties of the environment. Moreover, in specific cases, stable deprotonated species can be spectroscopically observed. This highlight review focuses on recent developments in the field of dual and triple emissive ESIPT emitters with an emphasis on the influence of chemical substitution on the frustration of the proton transfer process, as well as other beneficial parameters such as solvatation, crystallization and external stimuli. Theoretical aspects and in particular ab initio calculations of the excited-state energies of the various tautomers are discussed as well. }, + Author = {Massue, Julien and Jacquemin, Denis and Ulrich, Gilles}, + Date-Added = {2020-03-04 14:44:32 +0100}, + Date-Modified = {2020-03-04 14:44:45 +0100}, + Doi = {10.1246/cl.180495}, + Eprint = {https://doi.org/10.1246/cl.180495}, + Journal = {Chem. Lett.}, + Number = {9}, + Pages = {1083--1089}, + Title = {Molecular Engineering of Excited-state Intramolecular Proton Transfer (ESIPT) Dual and Triple Emitters}, + Url = {https://doi.org/10.1246/cl.180495}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1246/cl.180495}} + +@article{Zho18, + Annote = {doi: 10.1021/acs.accounts.8b00172}, + Author = {Zhou, Panwang and Han, Keli}, + Booktitle = {Accounts of Chemical Research}, + Da = {2018/07/17}, + Date = {2018/07/17}, + Date-Added = {2020-03-04 14:41:19 +0100}, + Date-Modified = {2020-03-04 14:41:26 +0100}, + Doi = {10.1021/acs.accounts.8b00172}, + Isbn = {0001-4842}, + Journal = {Acc. Chem. Res.}, + Journal1 = {Acc. Chem. Res.}, + M3 = {doi: 10.1021/acs.accounts.8b00172}, + Month = {07}, + Number = {7}, + Pages = {1681--1690}, + Publisher = {American Chemical Society}, + Title = {Unraveling the Detailed Mechanism of Excited-State Proton Transfer}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.accounts.8b00172}, + Volume = {51}, + Year = {2018}, + Year1 = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.8b00172}} + +@article{Sed18, + Abstract = {In this review we will explore recent advances in the design and application of excited-state intramolecular proton-transfer (ESIPT) based fluorescent probes. Fluorescence based sensors and imaging agents (probes) are important in biology{,} physiology{,} pharmacology{,} and environmental science for the selective detection of biologically and/or environmentally important species. The development of ESIPT-based fluorescence probes is particularly attractive due to their unique properties{,} which include a large Stokes shift{,} environmental sensitivity and potential for ratiometric sensing.}, + Author = {Sedgwick, Adam C. and Wu, Luling and Han, Hai-Hao and Bull, Steven D. and He, Xiao-Peng and James, Tony D. and Sessler, Jonathan L. and Tang, Ben Zhong and Tian, He and Yoon, Juyoung}, + Date-Added = {2020-03-04 14:39:45 +0100}, + Date-Modified = {2020-03-04 14:39:54 +0100}, + Doi = {10.1039/C8CS00185E}, + Issue = {23}, + Journal = {Chem. Soc. Rev.}, + Pages = {8842--8880}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton-transfer (ESIPT) based fluorescence sensors and imaging agents}, + Url = {http://dx.doi.org/10.1039/C8CS00185E}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CS00185E}} + +@article{Gin19a, + Date-Added = {2020-02-26 13:36:10 +0100}, + Date-Modified = {2020-02-26 13:36:14 +0100}} + +@article{Loo20c, + Author = {P. F. Loos and A. Scemama and D. Jacquemin}, + Date-Added = {2020-02-26 10:57:16 +0100}, + Date-Modified = {2020-03-09 13:14:16 +0100}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {in press, doi: 10.1021/acs.jpclett.0c00014}, + Title = {The Quest for Highly-Accurate Excitation Energies: A Computational Perspective}, + Year = {2020}} + +@article{Koz20, + Author = {B. Kozma and A. Tajti and B. Demoulin and R. Izsak and M. Nooijen and P. G. Szalay}, + Date-Added = {2020-02-26 10:12:46 +0100}, + Date-Modified = {2020-03-02 16:54:35 +0100}, + Journal = {ChemRxiv}, + Pages = {10.26434/chemrxiv.11858010.v1}, + Title = {A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods}, + Year = {2020}} + +@article{Gui18, + Author = {Guido, Ciro Achille and Mennucci, Benedetta and Scalmani, Giovanni and Jacquemin, Denis}, + Date-Added = {2020-02-19 16:50:12 +0100}, + Date-Modified = {2020-02-19 16:50:28 +0100}, + Doi = {10.1021/acs.jctc.7b01230}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b01230}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 29385339}, + Number = {3}, + Pages = {1544--1553}, + Title = {Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values}, + Url = {https://doi.org/10.1021/acs.jctc.7b01230}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01230}} + +@article{Gui17, + Author = {Ciro Achille Guido and Giovanni Scalmani and Benedetta Mennucci and Denis Jacquemin}, + Date-Added = {2020-02-19 16:49:12 +0100}, + Date-Modified = {2020-02-19 16:49:12 +0100}, + Doi = {10.1063/1.4983696}, + Eprint = {http://dx.doi.org/10.1063/1.4983696}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {204106}, + Title = {Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation}, + Url = {http://dx.doi.org/10.1063/1.4983696}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4983696}} + +@article{Mew17, + Author = {Mewes, Jan-Michael and Herbert, John M. and Dreuw, Andreas}, + Date-Added = {2020-02-19 16:49:05 +0100}, + Date-Modified = {2020-02-19 16:49:05 +0100}, + Doi = {10.1039/C6CP05986D}, + Issue = {2}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1644--1654}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the accuracy of the general{,} state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution}, + Url = {http://dx.doi.org/10.1039/C6CP05986D}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05986D}} + +@article{Duc16, + Author = {Duchemin,Ivan and Jacquemin,Denis and Blase,Xavier}, + Date-Added = {2020-02-19 15:39:04 +0100}, + Date-Modified = {2020-02-19 15:39:33 +0100}, + Doi = {10.1063/1.4946778}, + Eprint = {https://doi.org/10.1063/1.4946778}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164106}, + Title = {Combining the $GW$ Formalism with the Polarizable Continuum Model: A State-Specific Non-Equilibrium Approach}, + Url = {https://doi.org/10.1063/1.4946778}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4946778}} + +@article{Leo08, + Author = {C. L{\'e}onard and G. Chambaud}, + Date-Added = {2020-02-03 18:27:24 +0100}, + Date-Modified = {2020-02-03 18:27:24 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2008.04.061}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {24--28}, + Title = {Ab initio Study of the First Excited State $A^2\Sigma^+$ and of the Transition $A^2\Sigma^+ \leftarrow X^2\Pi$ of CNO}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261408005563}, + Volume = {458}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261408005563}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2008.04.061}} + +@article{Leo07, + Abstract = {The X2Π electronic ground states of NCO and CNO have been investigated by complete ab initio methods. The dependence of the Renner--Teller parameters, ϵ and ω2average, on the ab initio method and on the basis set have been studied. These parameters have also been compared to experimental data for NCO. The potential energy surfaces of the X2Π state have been determined by the MRCI method and the cc-pVQZ basis set for NCO and CNO. The rovibronic levels of both isomers have been calculated variationally up to approximatively 4000cm−1 for J⩽5/2 and K⩽2, with the inclusion of the geometry dependence of the spin--orbit coupling. The agreement with experimental data obtained for NCO is remarkable. A similar accuracy for the ab initio rovibronic levels of CNO is expected since no experimental data exists for this isomer.}, + Author = {C. L{\'e}onard and H. Gritli and G. Chambaud}, + Date-Added = {2020-02-03 18:26:17 +0100}, + Date-Modified = {2020-02-03 18:27:03 +0100}, + Doi = {https://doi.org/10.1016/j.jms.2007.04.005}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {spectroscopy, NCO, CNO, Renner-Teller, Spin--orbit, Electronic potentials, Rovibronic levels}, + Number = {1}, + Pages = {90--98}, + Title = {Ab initio study of the spectroscopy of the X2Π electronic ground states of CNO and NCO}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285207001063}, + Volume = {243}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285207001063}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2007.04.005}} + +@article{Rub94, + Abstract = {Ab initio calculations have been carried out for the singlet and triplet excited states of naphthalene. Excitation energies have been calculated using multiconfigurational second order perturbation theory (CASPT2). The study comprises a total of 32 states, ten singlet and ten triplet excited states, in addition to the 1au→3s, 3p, dipole-allowed 3d, and 2b1u→3s, 3p Rydberg states. Computed excitation energies and oscillator strengths make possible confident assignments of the main features reported in the singlet-singlet and triplet-triplet experimental spectra.}, + Author = {Mercedes Rubio and Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos}, + Date-Added = {2020-01-27 19:28:42 +0100}, + Date-Modified = {2020-01-27 19:29:09 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(94)87016-0}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {395--409}, + Title = {A Theoretical Study of the Electronic Spectrum of Naphthalene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010494870160}, + Volume = {179}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010494870160}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(94)87016-0}} + +@article{Nak98, + Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, + Date-Added = {2020-01-27 17:35:50 +0100}, + Date-Modified = {2020-01-27 17:35:50 +0100}, + Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {MRMP, multireference-based perturbation theory, excited states, polyenes, excited-state energy gaps}, + Number = {2}, + Pages = {157--175}, + Title = {Theoretical Study of the $\pi \rightarrow \pi^\star$ Excited States of Linear Polyenes: The Energy Gap Between $1^1B_u^+$ and $2^1A_g- States and Their Character}, + Volume = {66}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}} + +@misc{:oy, + Date-Added = {2020-01-27 17:35:36 +0100}, + Date-Modified = {2020-01-27 17:35:36 +0100}, + Bdsk-File-1 = {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}} + +@misc{:fq, + Date-Added = {2020-01-27 17:35:08 +0100}, + Date-Modified = {2020-01-27 17:35:08 +0100}, + Bdsk-File-1 = {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}} + +@article{Per98b, + Author = {G. Peris and F. Rajadell and X. Li and J. Planelles and J. Paldus}, + Date-Added = {2020-01-27 14:53:28 +0100}, + Date-Modified = {2020-01-27 14:54:40 +0100}, + Doi = {10.1080/002689798168529}, + Eprint = {https://www.tandfonline.com/doi/pdf/10.1080/002689798168529}, + Journal = {Mol. Phys.}, + Number = {1}, + Pages = {235--248}, + Publisher = {Taylor & Francis}, + Title = {Externally Corrected Singles and Doubles Coupled Cluster Methods for Open-Shell Systems. II. Applications to the Low Lying Doublet States oh OH, NH$_2$, CH$_3$ and CN Radicals}, + Url = {https://www.tandfonline.com/doi/abs/10.1080/002689798168529}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {https://www.tandfonline.com/doi/abs/10.1080/002689798168529}, + Bdsk-Url-2 = {https://doi.org/10.1080/002689798168529}} + +@article{Cai94, + Abstract = {Abstract Ab initio electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. {\copyright} 1994 John Wiley \& Sons, Inc.}, + Author = {Cai, Z.-L.}, + Date-Added = {2020-01-27 13:47:33 +0100}, + Date-Modified = {2020-01-27 13:48:11 +0100}, + Doi = {10.1002/qua.560490603}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560490603}, + Journal = {Int. J. Quantum Chem.}, + Number = {6}, + Pages = {781--788}, + Title = {Ab Initio Study of the Low-Lying Electronic States of the CH$_2$NO$_2$ Radical}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560490603}, + Volume = {49}, + Year = {1994}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560490603}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.560490603}} + +@article{Cyr93, + Author = {Cyr,D. R. and Leahy,D. J. and Osborn,D. L. and Continetti,R. E. and Neumark,D. M.}, + Date-Added = {2020-01-27 13:41:55 +0100}, + Date-Modified = {2020-01-27 13:42:20 +0100}, + Doi = {10.1063/1.465597}, + Eprint = {https://doi.org/10.1063/1.465597}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {8751--8764}, + Title = {Fast Beam Photodissociation of the CH$_2$NO$_2$ Radical}, + Url = {https://doi.org/10.1063/1.465597}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465597}} + +@article{Met91, + Author = {Metz, R. B. and Cyr, D. R. and Neumark, D. M.}, + Date-Added = {2020-01-27 13:34:04 +0100}, + Date-Modified = {2020-01-27 13:35:20 +0100}, + Doi = {10.1021/j100160a047}, + Eprint = {https://doi.org/10.1021/j100160a047}, + Journal = {J. Phys. Chem.}, + Number = {7}, + Pages = {2900--2907}, + Title = {Study of the $^2B_1$ and $^2A_2$ States of Nitromethyl Free Radical via Ultraviolet Photoelectron Spectroscopy of the CH$_2$NO$_2^-$ Anion}, + Url = {https://doi.org/10.1021/j100160a047}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100160a047}} + +@article{Clo14, + Author = {Clouthier,Dennis J.}, + Date-Added = {2020-01-27 13:05:07 +0100}, + Date-Modified = {2020-01-27 13:05:48 +0100}, + Doi = {10.1063/1.4904290}, + Eprint = {https://doi.org/10.1063/1.4904290}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244309}, + Title = {In Search of the X$_2$BO and X$_2$BS (X = H, F) Free Radicals: Ab Initio Studies of their Spectroscopic Signatures}, + Url = {https://doi.org/10.1063/1.4904290}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4904290}} + +@article{Li18b, + Author = {Li,X. J. and Wang,M. S. and Yang,C. L. and He,D. and Ma,X. G.}, + Date-Added = {2020-01-27 12:58:38 +0100}, + Date-Modified = {2020-01-27 12:59:13 +0100}, + Doi = {10.1063/1.5024407}, + Eprint = {https://doi.org/10.1063/1.5024407}, + Journal = {AIP Advances}, + Number = {5}, + Pages = {055021}, + Title = {The Theoretical Study of the Ground and Excited States Properties for F$_2$BO and H$_2$BO Free Radicals}, + Url = {https://doi.org/10.1063/1.5024407}, + Volume = {8}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5024407}} + +@article{Puz08, + Abstract = {The molecular structure{,} vibrational frequencies{,} and hyperfine couplings of F2CN and F2BO have been computed at the coupled cluster level in conjunction with hierarchical series of correlation consistent basis sets. For geometrical and hyperfine parameters{,} extrapolation to the complete basis set limit and inclusion of core correlation effects have been considered. While a remarkable agreement with most of vibrational frequencies supports the reliability of the computational approach followed{,} experimental geometries cannot be used for validation purposes due to their limited accuracy. In view of previous experience with related radicals{,} the computed hyperfine coupling constants as well as molecular structures are expected to be very reliable and accurate.}, + Author = {Puzzarini, Cristina and Barone, Vincenzo}, + Date-Added = {2020-01-27 12:55:40 +0100}, + Date-Modified = {2020-01-27 12:56:33 +0100}, + Doi = {10.1039/B813145G}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6991--6997}, + Publisher = {The Royal Society of Chemistry}, + Title = {Assessment of a Computational Strategy Approaching Spectroscopic Accuracy for Structure{,} Magnetic Properties and Vibrational Frequencies of Organic Free Radicals: the F$_2$CN and F$_2$BO Case}, + Url = {http://dx.doi.org/10.1039/B813145G}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B813145G}} + +@article{Bar08b, + Abstract = {We present a new variational method to calculate the Franck--Condon factors beyond the harmonic approximation. This approach is successfully applied to the F2BO emission spectrum, rationalising the experimental data available on this molecular system. The natures of the two 12A1→X̃(12B2) and 12A1→12B1 emission bands have been investigated. It appears that only the latter transition has a vibronic structure due, essentially, to the first three vibrational states.}, + Author = {I Baraille and C Larrieu and A Dargelos and M Chaillet}, + Date-Added = {2020-01-27 12:52:34 +0100}, + Date-Modified = {2020-01-27 12:53:19 +0100}, + Doi = {https://doi.org/10.1016/S0301-0104(02)00679-1}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {9--20}, + Title = {A Variational Approach of the Calculation of Franck--Condon Factors: the F$_2$BO Emission Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010402006791}, + Volume = {282}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010402006791}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(02)00679-1}} + +@article{Dix60, + Author = {Dixon, R. N.}, + Date-Added = {2020-01-23 19:28:07 +0100}, + Date-Modified = {2020-01-23 19:28:49 +0100}, + Doi = {10.1139/p60-002}, + Eprint = {https://doi.org/10.1139/p60-002}, + Journal = {Canadian Journal of Physics}, + Number = {1}, + Pages = {10--16}, + Title = {A $^2\Pi-^2\Pi$ Electronic Band System of the Free NCO Radical}, + Url = {https://doi.org/10.1139/p60-002}, + Volume = {38}, + Year = {1960}, + Bdsk-Url-1 = {https://doi.org/10.1139/p60-002}} + +@article{Wu92, + Author = {Wu,Ming and Northrup,F. J. and Sears,Trevor J.}, + Date-Added = {2020-01-23 19:23:32 +0100}, + Date-Modified = {2020-01-23 19:24:28 +0100}, + Doi = {10.1063/1.463861}, + Eprint = {https://doi.org/10.1063/1.463861}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {4583--4595}, + Title = {Study of Renner--Teller, Spin--Orbit, and Fermiâ€Resonance Interactions in $\tilde{X} ^2\Pi (v_1v_20)$ Levels of NCO by Stimulated Emission Pumping Spectroscopy}, + Url = {https://doi.org/10.1063/1.463861}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.463861}} + +@article{Yaz05, + Author = {O. Yazidi and H. Gritli and G. Chambaud}, + Date-Added = {2020-01-23 18:09:16 +0100}, + Date-Modified = {2020-01-23 18:09:35 +0100}, + Doi = {10.1080/00268970500351193}, + Eprint = {https://doi.org/10.1080/00268970500351193}, + Journal = {Mol. Phys.}, + Number = {24}, + Pages = {3321--3336}, + Publisher = {Taylor & Francis}, + Title = {Electronic Structure and Reactivity of the CNO/NCO/CON Isomers}, + Url = {https://doi.org/10.1080/00268970500351193}, + Volume = {103}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500351193}} + +@article{Mor15, + Abstract = {Quartic force fields (QFFs) have been shown to be an effective, accurate, and relatively compact means of computing rovibrational spectroscopic data for numerous molecules with numerous applications. However, excited states have been nearly excluded from the this approach since most accurate QFFs are based on the ``gold standard'' coupled cluster singles, doubles, and perturbative triples [CCSD(T)] method which is not readily extended to excited states. In this work, rovibronic spectroscopic data is provided for the isoformyl radical, a molecule of significance in combustion and astrochemistry, both through the traditional means of variational access to excited states with CCSD(T) and in the novel extension of QFFs routinely to treat electronically excited states through the standard coupled cluster excited state approach, equation of motion (EOM) CCSD. It is shown here that the new EOM-based QFF provides structural parameters and rotational constants that are quite close to those from a related CCSD(T)-based QFF for the 1 2A″ excited state of HOC. The anharmonic vibrational frequency percent differences between the two QFFs are less than 0.4% for the O--H stretch, less than 1.9% for the C--O stretch, and around 3.0% for the bend. Even so, the pure excited state EOM-QFF anharmonic frequencies are still very good abinitio representations that may be applied to systems where electronically excited states are not variationally accessible. Additionally, rovibrational spectroscopic data is provided for the 1 2A′ ground state of HOC and for both the ground and excited state of DOC.}, + Author = {W. James Morgan and Ryan C. Fortenberry}, + Date-Added = {2020-01-23 14:01:57 +0100}, + Date-Modified = {2020-01-23 14:07:04 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2014.07.082}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Rovibronic transitions, Coupled cluster theory, Quartic force fields, EOM-CCSD, Spectroscopic data, Astrochemistry}, + Pages = {965--972}, + Title = {Quartic Force Fields for Excited Electronic States: Rovibronic Reference Data for the $1 ^2A'$ and $1 ^2A"$ States of the Isoformyl Radical, HOC}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142514011639}, + Volume = {135}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142514011639}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2014.07.082}} + +@article{Ser98, + Author = {Serrano-Andr{\'e}s,Luis and Forsberg,Niclas and Malmqvist,Per-{\AA}ke}, + Date-Added = {2020-01-23 13:47:37 +0100}, + Date-Modified = {2020-01-23 13:48:15 +0100}, + Doi = {10.1063/1.476138}, + Eprint = {https://doi.org/10.1063/1.476138}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7202--7216}, + Title = {Vibronic Structure in Triatomic Molecules: The Hydrocarbon Flame Bands of the Formyl Radical (HCO). A Theoretical Study}, + Url = {https://doi.org/10.1063/1.476138}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.476138}} + +@article{Nde16, + Author = {Ndengu{\'e},Steve Alexandre and Dawes,Richard and Guo,Hua}, + Date-Added = {2020-01-23 13:43:10 +0100}, + Date-Modified = {2020-01-23 13:43:46 +0100}, + Doi = {10.1063/1.4954374}, + Eprint = {https://doi.org/10.1063/1.4954374}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244301}, + Title = {A new set of Potential Energy Surfaces for HCO: Influence of Renner-Teller Coupling on the Bound and Resonance Vibrational States}, + Url = {https://doi.org/10.1063/1.4954374}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4954374}} + +@article{Tan82, + Abstract = {Extensive ab initio Cl calculations were carried out on the lower four doublet states of HCO. The results are used in assigning hydrocarbon flame bands, the upper state of the A and B bands being the B2A′ and C2A″ states. These two states are characterized as bonding of H with the Ï€-to-Ï€* state of CO.}, + Author = {Kiyoshi Tanaka and Kouichi Takeshita}, + Date-Added = {2020-01-23 13:33:39 +0100}, + Date-Modified = {2020-01-23 13:34:00 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(82)83606-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {373--378}, + Title = {On the Lower Excited States of the Formyl Radical HCO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261482836063}, + Volume = {87}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261482836063}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(82)83606-3}} + +@article{Kus08, + Author = {Kus,Tomasz and Bartlett,Rodney J.}, + Date-Added = {2020-01-23 13:30:14 +0100}, + Date-Modified = {2020-01-23 13:30:53 +0100}, + Doi = {10.1063/1.2975205}, + Eprint = {https://doi.org/10.1063/1.2975205}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104301}, + Title = {Different Equation-of-Motion Coupled Cluster Methods with Different Reference Functions: The formyl Radical}, + Url = {https://doi.org/10.1063/1.2975205}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2975205}} + +@article{Bao17, + Abstract = {Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems{,} which are harder and much less studied than excitation energies of closed-shell singlets. In the present work{,} we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods{,} including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles{,} doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods{,} including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods{,} we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states{,} and we found that among the MR methods{,} MC-PDFT stands out for its accuracy for the first four states out of the five doublet states studied this paper; this shows its efficiency for calculating doublet excited states.}, + Author = {Bao, Jie J. and Gagliardi, Laura and Truhlar, Donald G.}, + Date-Added = {2020-01-22 22:05:14 +0100}, + Date-Modified = {2020-01-22 22:05:46 +0100}, + Doi = {10.1039/C7CP05156E}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {30089--30096}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiconfiguration Pair-Density Functional Theory for Doublet Excitation Energies and Excited State Geometries: the Excited States of CN}, + Url = {http://dx.doi.org/10.1039/C7CP05156E}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP05156E}} + +@article{Tho04, + Abstract = {Full configuration interaction (FCI) and coupled cluster (CC) calculations are carried out for the CN radical and CN− using the cc-pVDZ and an augmented cc-pVDZ basis set. In addition, CC calculations including up to quadruple excitations are carried out using the cc-pVTZ basis. At the FCI level, the equilibrium distance is 1.1969 {\AA}, the harmonic frequency is 2020.1 cm−1, the electronic contribution to the atomization energy is 667 kJ/mol and the vertical electron affinity is 0.12962 Eh. The contributions from quadruple and quintuple excitations to the harmonic frequency are found to be 20 and 5 cm−1, respectively. The quadruple excitations give a contribution of 4 kJ/mol to the atomization energy and 0.00013 Eh to the vertical electron affinity. None of the calculations indicate that the convergence of the CC hierarchy is slower for open-shell than for closed-shell systems.}, + Author = {Lea Thogersen and Jeppe Olsen}, + Date-Added = {2020-01-22 21:57:40 +0100}, + Date-Modified = {2020-01-22 21:58:12 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2004.06.001}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {36--43}, + Title = {A Coupled Cluster and Full Configuration Interaction Study of CN and CN$^-$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261404008292}, + Volume = {393}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261404008292}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.06.001}} + +@article{Shi11, + Abstract = {The potential energy curves (PECs) of eight low-lying electronic states (X2Σ+, A2Π, B2Σ+, a4Σ+, D2Π, E2Σ+, 12Σ− and F2Δ) of the CN radical have been studied using the ab initio quantum chemical method. The calculations have been performed using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with the correlation-consistent basis sets of Dunning and co-workers. The effects on the PECs by the core--valence correlation and relativistic corrections are taken into account. The way to consider the relativistic correction is to use the second-order Douglas--Kroll Hamiltonian approximation. The core--valence correlation correction calculations are performed with the cc-pCVQZ basis set. The relativistic correction is carried out at the level of cc-pV5Z basis set. In order to obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). The PECs are extrapolated to the complete basis set (CBS) limit by the total-energy extrapolation scheme. With these PECs, the spectroscopic parameters (Te, Re, ωe, ωexe, ωeуe, Be, αe and γe) are determined and compared with those reported in the literature. Finally, with the PECs obtained by the MRCI+Q/CV+DK+Q5 calculations, the complete vibrational states are computed for the eight electronic states by solving the ro-vibrational Schr{\"o}dinger equation for the non-rotating radical, and the vibrational levels and inertial rotation and centrifugal distortion constants of the first 11 vibrational states are reported, which agree favorably with the available experimental data. The spectroscopic parameters of 12Σ− and F2Δ electronic states obtained by the MRCI+Q/CV+DK+Q5 calculations should be good predictions for future laboratory experiments.}, + Author = {De-heng Shi and Wen-tao Li and Jin-feng Sun and Zun-lue Zhu}, + Date-Added = {2020-01-22 21:53:00 +0100}, + Date-Modified = {2020-01-22 21:55:32 +0100}, + Doi = {https://doi.org/10.1016/j.jqsrt.2011.06.002}, + Issn = {0022-4073}, + Journal = {J. Quant. Spectrosc. Radiat. Transf.}, + Keywords = {Core--valence correlation correction, Relativistic correction, Molecular constant, Basis set extrapolation, Spectroscopic parameter}, + Number = {14}, + Pages = {2335--2346}, + Title = {MRCI Study on Spectroscopic and Molecular Properties of Several Low-Lying Electronic States of the CN Radical}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022407311002147}, + Volume = {112}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022407311002147}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jqsrt.2011.06.002}} + +@article{Zan16, + Abstract = {The ground and some excited electronic states of the methyl radical have been characterized by means of highly correlated ab intio techniques. The specific excited states investigated are those involved in the dissociation of the radical{,} namely the 3s and 3pz Rydberg states{,} and the A1 and B1 valence states crossing them{,} respectively. The C--H dissociative coordinate and the HCH bending angle were considered in order to generate the first two-dimensional ab initio representation of the potential surfaces of the above electronic states of CH3{,} along with the nonadiabatic couplings between them. Spectroscopic constants and frequencies calculated for the ground and bound excited states agree well with most of the available experimental data. Implications of the shape of the excited potential surfaces and couplings for the dissociation pathways of CH3 are discussed in the light of recent experimental results for dissociation from low-lying vibrational states of CH3. Based on the ab initio data some predictions are made regarding methyl photodissociation from higher initial vibrational states.}, + Author = {Zanchet, A. and Ba{\~n}ares, L. and Senent, M. L. and Garc{\'\i}a-Vela, A.}, + Date-Added = {2020-01-22 20:48:07 +0100}, + Date-Modified = {2020-01-22 20:48:34 +0100}, + Doi = {10.1039/C6CP05960K}, + Issue = {48}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {33195--33203}, + Publisher = {The Royal Society of Chemistry}, + Title = {An ab initio Study of the Ground and Excited Electronic Statesof the Methyl Radical}, + Url = {http://dx.doi.org/10.1039/C6CP05960K}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05960K}} + +@article{Fu05, + Author = {Fu,H. B. and Hu,Y. J. and Bernstein,E. R.}, + Date-Added = {2020-01-22 20:42:39 +0100}, + Date-Modified = {2020-01-22 20:43:10 +0100}, + Doi = {10.1063/1.2135772}, + Eprint = {https://doi.org/10.1063/1.2135772}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234307}, + Title = {IR/UV Double Resonant Spectroscopy of the Methyl Radical: Determination of $\nu_3$ in the $3p_z$ Rydberg State}, + Url = {https://doi.org/10.1063/1.2135772}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2135772}} + +@article{Set03b, + Abstract = {Two-color polarization spectroscopy (TC-PS) and two-color resonant four-wave mixing spectroscopy (TC-RFWM) are used to detect photolytically produced CH3 radicals. An infrared laser pumps individual lines in the ν3 fundamental of the X̃2A2″ state, and an ultraviolet laser probes the pumped levels to reveal rotationally resolved spectra of transitions to the predissociated B̃2A1′ state. The spectra are fit with a complex Lorentzian lineshape and yield an updated value of 46239.4$\pm$1.2cm−1 for T0 of the B̃ state. A detection limit of 2×1013 CH3 molecules per cm3 per quantum state is observed for these coherent double-resonance techniques.}, + Author = {Thomas B Settersten and Roger L Farrow and Jeffrey A Gray}, + Date-Added = {2020-01-22 20:40:03 +0100}, + Date-Modified = {2020-01-22 20:40:26 +0100}, + Doi = {https://doi.org/10.1016/S0009-2614(03)00062-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {204--210}, + Title = {Coherent Infrared--Ultraviolet Double-Resonance Spectroscopy of CH$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261403000629}, + Volume = {370}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261403000629}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(03)00062-9}} + +@article{Meb97b, + Abstract = {The geometries, vibrational frequencies and vertical and adiabatic excitation energies of the excited valence and Rydberg 3s, 3p, 3d, and 4s electronic states of CH3 have been studied using ab initio molecular orbital multiconfigurational SCF (CASSCF), internally contracted multireference configuration interaction (MRCI) and equation-of-motion coupled cluster (EOM-CCSD) methods. The vibronic spectra are determined through the calculation of Franck-Condon factors. Close agreement between theory and experiment has been found for the excitation energies, vibrational frequencies and vibronic spectra. The adiabatic excitation energies of the Rydberg 3s B̃ 2A′1 and 3p 2 2A″2 states are calculated to be 46435 and 60065 cm−1 compared to the experimental values of 46300 and 59972 cm−1, respectively. The valence 2A″ excited state of CH3 has been found to have a pyramidal geometry within Cs symmetry and to be adiabatically by 97 kcal/mol higher in energy than the ground state. The 2A″ state is predicted to be stable by 9 and 13 kcal/mol with respect to H2 and H elimination.}, + Author = {Alexander M. Mebel and Sheng-Hsien Lin}, + Date-Added = {2020-01-22 20:30:34 +0100}, + Date-Modified = {2020-01-22 20:31:19 +0100}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00363-1}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {329--341}, + Title = {Excited Electronic States of the Methyl Radical. Ab Initio Molecular Orbital Study of Geometries, Excitation Energies and Vibronic Spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003631}, + Volume = {215}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003631}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00363-1}} + +@article{Kal03, + Author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Szalay,P{\'e}ter G.}, + Date-Added = {2020-01-22 16:27:36 +0100}, + Date-Modified = {2020-01-22 16:28:06 +0100}, + Doi = {10.1063/1.1589003}, + Eprint = {https://doi.org/10.1063/1.1589003}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2991--3004}, + Title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models}, + Url = {https://doi.org/10.1063/1.1589003}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1589003}} + +@article{Jak06, + Author = {Jakubek,Z. J. and Bunker,P. R. and Zachwieja,M. and Nakhate,S. G. and Simard,B. and Yurchenko,S. N. and Thiel,W. and Jensen,Per}, + Date-Added = {2020-01-22 15:34:00 +0100}, + Date-Modified = {2020-01-22 15:35:10 +0100}, + Doi = {10.1063/1.2168155}, + Eprint = {https://doi.org/10.1063/1.2168155}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094306}, + Title = {A Dispersed Fluorescence and ab initio Investigation of the $\tilde{X} ^2B_1$ and $\tilde{A} ^2A_1$ Electronic States of the PH$_2$ Molecule}, + Url = {https://doi.org/10.1063/1.2168155}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2168155}} + +@article{Yur06, + Abstract = {We use previously determined potential energy surfaces for the Renner-coupled X∼2B1 and A∼2A1 electronic states of the phosphino (PH2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X∼ state. We show how spin--orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X∼ and A∼ states, and the X∼--A∼ transition moment surface, in order to obtain spectral intensities.}, + Author = {S.N. Yurchenko and W. Thiel and Per Jensen and P.R. Bunker}, + Date-Added = {2020-01-22 15:31:53 +0100}, + Date-Modified = {2020-01-22 15:32:46 +0100}, + Doi = {https://doi.org/10.1016/j.jms.2006.07.002}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Phosphino, Renner, Local mode, Ab initio, Dipole moment, Intensity}, + Number = {2}, + Pages = {160--173}, + Title = {Rotation-Vibration Energy Level Clustering in the $\tilde{X} ^2B_1$ Ground Electronic State of PH$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285206002116}, + Volume = {239}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285206002116}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2006.07.002}} + +@article{Woo01, + Author = {Woodcock, H. Lee and Wesolowski, Steven S. and Yamaguchi, Yukio and Schaefer, Henry F.}, + Date-Added = {2020-01-22 15:22:50 +0100}, + Date-Modified = {2020-01-22 15:23:51 +0100}, + Doi = {10.1021/jp0042258}, + Eprint = {https://doi.org/10.1021/jp0042258}, + Journal = {J. Phys. Chem. A}, + Number = {20}, + Pages = {5037--5045}, + Title = {A Systematic Study of the $\tilde{X} ^2B_1$, $\tilde{A} ^2A_1$, and $\tilde{B} ^2B_2$ States of the Neutral Radical PH$_2$}, + Url = {https://doi.org/10.1021/jp0042258}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0042258}} + +@article{Per95, + Abstract = {The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH2 in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.}, + Author = {Peri{\'{c}}, M. and Ostoji{\'{c}}, B. and Peyerimhoff, S. D.}, + Date-Added = {2020-01-22 15:12:10 +0100}, + Date-Modified = {2020-01-22 15:12:49 +0100}, + Day = {01}, + Doi = {10.1007/BF01437569}, + Issn = {1431-5866}, + Journal = {Z. Physik D.}, + Month = {Dec}, + Number = {4}, + Pages = {241--249}, + Title = {Ab initio Calculation of the Potential Surfaces and the Electronic Transition Moments for the Valence and Rydberg Doublet Electronic States of BH$_2$}, + Url = {https://doi.org/10.1007/BF01437569}, + Volume = {34}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01437569}} + +@article{Sun15d, + Author = {Sunahori,Fumie X. and Gharaibeh,Mohammed and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2020-01-22 15:02:16 +0100}, + Date-Modified = {2020-01-22 15:03:00 +0100}, + Doi = {10.1063/1.4919094}, + Eprint = {https://doi.org/10.1063/1.4919094}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174302}, + Title = {BH2 Revisited: New, Extensive Measurements of Laser-Induced Fluorescence Transitions and Ab Initio Calculations of Near-Spectroscopic Accuracy}, + Url = {https://doi.org/10.1063/1.4919094}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4919094}} + +@article{Elk17, + Abstract = {A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules.}, + Author = {Nayla El-Kork and Nariman Abu el kher and Farah Korjieh and John Anwar Chtay and Mahmoud Korek}, + Date-Added = {2020-01-22 14:54:23 +0100}, + Date-Modified = {2020-01-22 14:54:56 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2017.01.035}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Ab initio calculation, Electronic structure, Spectroscopic constants, Potential energy curves, Dipole moments, Rovibrational calculation}, + Pages = {170--196}, + Title = {Electronic Structure of the Polar Molecules XF (X: Be, Mg, Ca) with Rovibrational and Dipole Moment Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S138614251730046X}, + Volume = {177}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S138614251730046X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2017.01.035}} + +@article{Orn92, + Author = {F.R. Ornellas and F.B.C. Machado and O. Roberto-Neto}, + Date-Added = {2020-01-22 14:33:59 +0100}, + Date-Modified = {2020-01-22 14:34:41 +0100}, + Doi = {10.1080/00268979200103051}, + Eprint = {https://doi.org/10.1080/00268979200103051}, + Journal = {Mol. Phys.}, + Number = {6}, + Pages = {1169--1185}, + Publisher = {Taylor & Francis}, + Title = {A Theoretical Study of the Molecules BeF and BeF$^+$ in their Lowest-Lying Electronic States}, + Url = {https://doi.org/10.1080/00268979200103051}, + Volume = {77}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979200103051}} + +@article{Koz06, + Author = {Koziol, Lucas and Levchenko, Sergey V. and Krylov, Anna I.}, + Date-Added = {2020-01-21 19:29:03 +0100}, + Date-Modified = {2020-02-26 08:24:29 +0100}, + Doi = {10.1021/jp055375r}, + Eprint = {https://doi.org/10.1021/jp055375r}, + Journal = {J. Phys. Chem. A}, + Number = {8}, + Pages = {2746-2758}, + Title = {Beyond Vinyl: Electronic Structure of Unsaturated Propen-1-yl, Propen-2-yl, 1-Buten-2-yl, and trans-2-Buten-2-yl Hydrocarbon Radicals}, + Url = {https://doi.org/10.1021/jp055375r}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp055375r}} + +@article{Meb97, + Abstract = {Eight excited doublet electronic states of C2H3 have been studied using multireference configuration interaction calculations. Close agreement of the excitation energies with experiment is found for the {\~A}2A″, 52A′ (σ-n), and 32A″ (Ï€-R) states where the experimental data are available. The undiscovered B 2 2A″ (n - π∗) state is predicted to have the adiabatic and vertical excitation energies of 33530 and 38546 cm−1, respectively. The Ï€-π∗C 2 2A′ state with the vertical energy of 45001 cm−1 is predicted to be difficult to observe because of the small oscillator strength.}, + Author = {Alexander M. Mebel and Yit-Tsong Chen and Sheng-Hsien Lin}, + Date-Added = {2020-01-21 19:22:26 +0100}, + Date-Modified = {2020-01-21 19:22:54 +0100}, + Doi = {https://doi.org/10.1016/S0009-2614(97)00706-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {19--27}, + Title = {Ab initio Molecular Orbital Study of Excited Electronic States of the Vinyl Radical}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261497007069}, + Volume = {275}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261497007069}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(97)00706-9}} + +@article{Pib99, + Author = {Pibel,Charles D. and McIlroy,Andrew and Taatjes,Craig A. and Alfred,Sterling and Patrick,Katina and Halpern,Joshua B.}, + Date-Added = {2020-01-21 18:40:37 +0100}, + Date-Modified = {2020-01-21 18:41:39 +0100}, + Doi = {10.1063/1.477850}, + Eprint = {https://doi.org/10.1063/1.477850}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1841--1843}, + Title = {The Vinyl Radical ($\tilde{A}^2A"\leftarrow\tilde{X}^2A'$) Spectrum Between 530 and 415 nm Measured by Cavity Ring-Down Spectroscopy}, + Url = {https://doi.org/10.1063/1.477850}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477850}} + +@article{Wan96b, + Abstract = {The molecular structure, intramolecular rearrangement and dissociation energy of C2H3 have been studied with high-level ab initio calculations using ACES II and MOLCAS-2 programs. In the structural calculations of C2H3, the optimized geometry and vibrational frequencies of X2A′, the vertical electronic transition energies (A2A″ ↠X2A′ and B2A′ ↠X2A′), the vertical ionization potential and the permanent dipole moment of X2A′ have been computed. The harmonic vibrational frequencies and infrared intensities of C2H3X2A′ obtained from this calculation will help the spectroscopic observation for the vibrational modes, most of which are unobserved. The calculated vertical transition energy, 25529 cm−1 for A2A″ ↠A2A′, and the vertical ionization potential, 8.33 eV from an MRCI method with atomic natural orbitals, are in excellent agreement with the experimental values of 24815 cm−1 and 8.25 eV, respectively. The vertical transition of B2A′ ↠X2A′, predicted to be 43910 cm−1 from this work, will facilitate the experimental search for the undiscovered BÌ„ state of C2H3 through spectroscopic observation. In calculating the intramolecular rearrangement in C2H3X2A′, using CCSD(T)/Dunning's triple zeta polarizations, the non-classical structure with a hydrogen atom bridged between the Cî—»C bond has been found to lie at least 47 kcal/mol above the classical equilibrium structure. The calculation also indicates that the non-classical C2H3X2A′ is an unstable isomer, corresponding to a transition state. The computed barrier for the tunnelling of α-H in C2H3X2A′ is also in excellent agreement with the upper bound limit of < 1500 cm−1. determined from high-resolution infrared spectroscopy. The dissociation energy of C2H3 → C2H2 + H and the energy difference between the isomers of acetylene and vinylidene, calculated in the present study, are also consistent with experimental measurements.}, + Author = {Jeng-Han Wang and Hung-Chang Chang and Yit-Tsong Chen}, + Date-Added = {2020-01-21 18:35:32 +0100}, + Date-Modified = {2020-01-21 18:36:15 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00441-6}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {43--56}, + Title = {Theoretical Study of Isomeric Structures and Low-Lying Electronic States of the Vinyl Radical C$_2$H$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495004416}, + Volume = {206}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495004416}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00441-6}} + +@article{Gas10, + Author = {Gasser, Michael and Frey, Jann A. and Hostettler, Jonas M. and Bach, Andreas and Chen, Peter}, + Date-Added = {2020-01-18 19:50:50 +0100}, + Date-Modified = {2020-01-18 19:51:40 +0100}, + Doi = {10.1021/jp907524s}, + Eprint = {https://doi.org/10.1021/jp907524s}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Pages = {4704--4711}, + Title = {Vibronic Structure of the $3s$ and $3p$ Rydberg States of the Allyl Radical}, + Url = {https://doi.org/10.1021/jp907524s}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp907524s}} + +@article{Gas09, + Author = {Gasser,Michael and Schulenburg,Anna M. and Dietiker,Peter M. and Bach,Andreas and Merkt,Fr{\'e}d{\'e}ric and Chen,Peter}, + Date-Added = {2020-01-18 19:47:15 +0100}, + Date-Modified = {2020-01-18 19:47:40 +0100}, + Doi = {10.1063/1.3157185}, + Eprint = {https://doi.org/10.1063/1.3157185}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014304}, + Title = {Single-Photon and Resonance-Enhanced Multiphoton Threshold Ionization of the Allyl Radical}, + Url = {https://doi.org/10.1063/1.3157185}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3157185}} + +@article{Ha86, + Author = {Ha,Taeâ€Kyu and Baumann,H. and Oth,J. F. M.}, + Date-Added = {2020-01-18 19:41:11 +0100}, + Date-Modified = {2020-01-18 19:41:55 +0100}, + Doi = {10.1063/1.451234}, + Eprint = {https://doi.org/10.1063/1.451234}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1438--1442}, + Title = {Ab initio CI Study of the Electronic Spectrum of the Allyl Radical (CH$_2$--CH--CH$_2$)}, + Url = {https://doi.org/10.1063/1.451234}, + Volume = {85}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.451234}} + +@article{Aqu03b, + Abstract = {In this Letter, we report the electronic spectrum of the allyl radical, obtained with multiconfigurational perturbation theory (MS-CASPT2). The assignment of the spectrum is in accordance with experiment to within 0.2 eV. We have computed the complete first Rydberg series and the beginning of the second Rydberg series. A new valence-excited 2B1 state has been found which has hitherto been hidden by Rydberg transitions. A rationalisation of the electronic spectrum is provided in terms of resonance forms in ground and excited states. This model shows that while a multiconfigurational wavefunction is necessary to qualitatively model the system, the large ionic character of the valence electronic states makes an accurate treatment of the dynamical correlation necessary for a quantitative description of the spectrum.}, + Author = {Francesco Aquilante and Kasper P Jensen and Bj{\"o}rn O Roos}, + Date-Added = {2020-01-18 19:33:39 +0100}, + Date-Modified = {2020-01-18 19:34:06 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2003.09.079}, + Issn = {0009-2614}, + Journal = {Chemical Physics Letters}, + Number = {5}, + Pages = {689--698}, + Title = {The Allyl Radical Revisited: a Theoretical Study of the Electronic Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261403016385}, + Volume = {380}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261403016385}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2003.09.079}} + +@article{Mac10, + Author = {Mach, Taylor J. and King, Rollin A. and Crawford, T. Daniel}, + Date-Added = {2020-01-18 19:32:00 +0100}, + Date-Modified = {2020-01-18 19:32:11 +0100}, + Doi = {10.1021/jp102292x}, + Eprint = {https://doi.org/10.1021/jp102292x}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8852--8857}, + Title = {A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical}, + Url = {https://doi.org/10.1021/jp102292x}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp102292x}} + +@article{For91, + Abstract = {The resonance-enhanced multiphoton ionization (REMPI) of the OH radical in the gas phase was studied using an isothermal discharge-flow reactor for the production of OH radicals (H+NO2→OH+NO), tunable laser light from an excimer-pumped dye laser, and a time-of-flight (TOF) mass spectrometer. A mass-resolved REMPI spectrum was found in the wavelength region of 290--310 nm, which is assigned to a (3+1) ionization process. An ab initio quantum-chemical calculation predicts the Rydberg state, verified by the experiment.}, + Author = {R. Forster and H. Hippler and K. Hoyermann and G. Rohde and Lawrence B. Harding}, + Date-Added = {2020-01-16 13:10:41 +0100}, + Date-Modified = {2020-01-16 13:11:10 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(91)80160-Y}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {465--470}, + Title = {REMPI Mass Spectrum of the OH Radical in the Gas Phase}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149180160Y}, + Volume = {183}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180160Y}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80160-Y}} + +@article{Cur66, + Author = {Currie,C. L. and Ramsay,D. A.}, + Date-Added = {2020-01-16 11:00:37 +0100}, + Date-Modified = {2020-01-16 11:00:51 +0100}, + Doi = {10.1063/1.1727594}, + Eprint = {https://doi.org/10.1063/1.1727594}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {488--491}, + Title = {Electronic Absorption Spectrum and Dissociation Energy of the Allyl Radical}, + Url = {https://doi.org/10.1063/1.1727594}, + Volume = {45}, + Year = {1966}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1727594}} + +@article{Sli05, + Author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + Date-Added = {2020-01-16 10:44:29 +0100}, + Date-Modified = {2020-01-16 10:44:56 +0100}, + Doi = {10.1063/1.2006091}, + Eprint = {https://doi.org/10.1063/1.2006091}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084107}, + Title = {Spin-Conserving and Spin-Flipping Equation-of-Motion Coupled-Cluster Method with Triple Excitations}, + Url = {https://doi.org/10.1063/1.2006091}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2006091}} + +@article{Hud83, + Author = {Hudgens,Jeffrey W. and DiGiuseppe,T. G. and Lin,M. C.}, + Date-Added = {2020-01-16 09:06:04 +0100}, + Date-Modified = {2020-01-16 09:06:34 +0100}, + Doi = {10.1063/1.445857}, + Eprint = {https://doi.org/10.1063/1.445857}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {571--582}, + Title = {Two Photon Resonance Enhanced Multiphoton Ionization Spectroscopy and State Assignments of the Methyl Radical}, + Url = {https://doi.org/10.1063/1.445857}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.445857}} + +@article{Pit08, + Abstract = {Abstract The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and quadrupole moments have also been calculated. The results provide a set of benchmark values for energies, wave functions, properties, and transition properties for the five electron BeH molecule. Most of the states have large multiconfigurational character in spite of their essentially single excited nature and a number of them present an important Rydberg-valence mixing that is achieved through the mixed nature of the particle MO of the single excitations. {\copyright} 2007 Wiley Periodicals, Inc. J Comput Chem, 2008}, + Author = {Pitarch-Ruiz, J. and S{\'a}nchez-Mar{\'\i}n, J. and Velasco, A. M.}, + Date-Added = {2020-01-16 08:51:25 +0100}, + Date-Modified = {2020-01-16 08:51:54 +0100}, + Doi = {10.1002/jcc.20811}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20811}, + Journal = {J. Comput. Chem.}, + Keywords = {FCI calculations, Rydberg and valence states, excitation energies of BeH, FCI dipole and quadrupole moments, FCI transition moments}, + Number = {4}, + Pages = {523--532}, + Title = {Full Configuration Interaction Calculation of the Low Lying Valence and Rydberg States of BeH}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20811}, + Volume = {29}, + Year = {2008}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20811}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.20811}} + +@article{Taj20a, + Author = {Tajti, Attila and Tulip{\'a}n, Levente and Szalay, P{\'e}ter G.}, + Date-Added = {2020-01-14 16:55:21 +0100}, + Date-Modified = {2020-01-14 16:55:39 +0100}, + Doi = {10.1021/acs.jctc.9b01065}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b01065}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 31820977}, + Number = {1}, + Pages = {468--474}, + Title = {Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/acs.jctc.9b01065}, + Volume = {16}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01065}} + +@article{Loo20b, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2020-01-14 16:49:45 +0100}, + Date-Modified = {2020-03-05 14:59:53 +0100}, + Doi = {10.1021/acs.jpclett.9b03652}, + Eprint = {https://doi.org/10.1021/acs.jpclett.9b03652}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {974--980}, + Title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?}, + Url = {https://doi.org/10.1021/acs.jpclett.9b03652}, + Volume = {11}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}} + +@article{Fan07, + Author = {Fan, Peng-Dong and Kamiya, Muneaki and Hirata, So}, + Date-Added = {2020-01-11 14:02:01 +0100}, + Date-Modified = {2020-01-11 14:02:22 +0100}, + Doi = {10.1021/ct600270c}, + Eprint = {https://doi.org/10.1021/ct600270c}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1036--1046}, + Title = {Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States}, + Url = {https://doi.org/10.1021/ct600270c}, + Volume = {3}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct600270c}} + +@article{Mau95, + Abstract = {Abstract A comparison of restricted open-shell (spin-adapted) and unrestricted (non-spin-adapted) single-excitation configuration interaction (ROCIS and UCIS) for open-shell systems is presented. We give an expression for the expectation value of S2 for the UCIS wave function and discuss its role as a diagnostic for the quality of CIS excitation energies. We show that spin-adapted ROCIS can be implemented such that it scales at half the computational cost of the unrestricted method. Vertical excitation energies from the ROCIS and UCIS methods are compared against experiment for the first several excited states of the BeH, BeF, CH, CH3, CN, CO+, NO, OH, and CH2NO2 radicals. {\copyright} 1995 John Wiley \& Sons, Inc.}, + Author = {Maurice, David and Head-Gordon, Martin}, + Date-Added = {2020-01-11 13:54:30 +0100}, + Date-Modified = {2020-01-11 13:54:57 +0100}, + Doi = {10.1002/qua.560560840}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560560840}, + Journal = {Int. J. Quantum Chem.}, + Number = {S29}, + Pages = {361--370}, + Title = {Configuration Interaction with Single Substitutions for Excited States of Open-Shell Molecules}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560560840}, + Volume = {56}, + Year = {1995}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560560840}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.560560840}} + +@article{Sza00, + Author = {Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen}, + Date-Added = {2020-01-11 13:41:53 +0100}, + Date-Modified = {2020-01-11 13:42:24 +0100}, + Doi = {10.1063/1.480952}, + Eprint = {https://doi.org/10.1063/1.480952}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4027--4036}, + Title = {Spin-Restricted Open-Shell Coupled-Cluster Theory for Excited States}, + Url = {https://doi.org/10.1063/1.480952}, + Volume = {112}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480952}} + +@article{Smi05b, + Author = {Smith,Christopher E. and King,Rollin A. and Crawford,T. Daniel}, + Date-Added = {2020-01-11 13:36:33 +0100}, + Date-Modified = {2020-01-11 13:37:14 +0100}, + Doi = {10.1063/1.1835953}, + Eprint = {https://doi.org/10.1063/1.1835953}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {054110}, + Title = {Coupled Cluster Methods Including Triple Excitations for Excited States of Radicals}, + Url = {https://doi.org/10.1063/1.1835953}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1835953}} + +@article{Cha95c, + Author = {Chang,Bor-Chen and Sears,Trevor J.}, + Date-Added = {2020-01-08 20:28:41 +0100}, + Date-Modified = {2020-01-08 20:29:32 +0100}, + Doi = {10.1063/1.1703016}, + Eprint = {https://doi.org/10.1063/1.1703016}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {6347--6353}, + Title = {Frequency-Modulation Transient Absorption Spectrum of the HCCl $\tilde{A}^1A''(0,0,0) \leftarrow \tilde{X}^1A'(0,0,0)$ Transition}, + Url = {https://doi.org/10.1063/1.1703016}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1703016}} + +@article{Kak83, + Abstract = {The cw dye laser excitation spectrum of the {\~A}1A″(050) ↠X̃1A′(000) vibronic band of HCCl was observed between 16 539 and 16 656 cm−1 with the Doppler-limited resolution, 0.03 cm−1. The HCCl molecule was generated by the reaction of discharged CF4 with CH3Cl. The observed spectra were assigned to c-type transitions with ΔKa = $\pm$1 and also to axis-switching transitions with ΔKa = 0 or −2, but all with K′a = 0, both for HC35Cl and HC37Cl. A rotational analysis yielded the rotational constants and quartic centrifugal distortion constants for the ground vibronic state and the band origin. A weak vibronic band, about one-third as intense as the main band, was found at about 57 cm−1 to the violet of the main band for both isotopic species, and was ascribed to a transition from the ground vibronic state to a vibrational level, possibly (041), of the {\~A} state. The rotational levels of HC35Cl in the {\~A} state showed a large perturbation; the J′ = 8, 9, and 10 levels were found to be split into two components. A normal coordinate analysis was carried out to calculate the centrifugal distortion constants and the inertia defect, which were in fair agreement with the observed values. The molecular structure of HCCl in the ground vibronic state was recalculated from the rotational constants of the two isotopic species combined with the 0.75B0 + 0.25C0 value previously reported for DC35Cl.}, + Author = {Masao Kakimoto and Shuji Saito and Eizi Hirota}, + Date-Added = {2020-01-08 20:11:45 +0100}, + Date-Modified = {2020-01-08 20:12:05 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(83)90345-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {194--203}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of HCCl}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285283903454}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285283903454}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(83)90345-4}} + +@article{Sha15c, + Author = {Shan, Shimin and Zhang, Xiaomei and Sun, Erping and Xu, Haifeng and Yan, Bing}, + Date-Added = {2020-01-08 20:00:53 +0100}, + Date-Modified = {2020-03-05 14:58:05 +0100}, + Doi = {10.1021/acs.jpca.5b07543}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b07543}, + Journal = {J. Phys. Chem. A}, + Number = {41}, + Pages = {10309--10315}, + Title = {Theoretical Study on the Excited Electronic States of CHCl: Application to Photodissociation at 193 nm}, + Url = {https://doi.org/10.1021/acs.jpca.5b07543}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b07543}} + +@article{Sun14c, + Abstract = {High-level calculations using internally contracted multireference configuration interaction including Davidson correction (icMRCI+Q) method have been carried out for the ground singlet states, the first excited states, and the lowest triplet states of a series of fluorine-substituted carbenes FCX (X = H, F, Cl, Br, and I). Equilibrium geometries and vibrational frequencies of the three electronic states, adiabatic transition energy of the first excited singlet state, as well as the ground singlet---lowest triplet energy gap (S-T gap) of each of FCX carbenes have been obtained. Effects of the basis set of icMRCI+Q calculation on the geometries and energies have been investigated. In addition, various corrections, including the scalar relativistic effect, spin-orbit coupling, and core-valence correlation, have been studied in calculating the transition energies and the S-T gaps, especially for heavy-atom carbenes. This results have been compared with previous calculations using a variety of methods. Our icMRCI+Q results are in very good agreement with the high-resolution laser-based spectroscopic results where available. Some structure and spectroscopic constants of the fluorine-substituted carbenes which are void in the literature have been provided with consistent high-level calculations. {\copyright} 2013 Wiley Periodicals, Inc.}, + Author = {Sun, Erping and Zhang, Junfeng and Li, Rui and Sun, Qixiang and Wei, Changli and Xu, Haifeng and Yan, Bing}, + Date-Added = {2020-01-08 19:54:28 +0100}, + Date-Modified = {2020-01-08 19:55:11 +0100}, + Doi = {10.1002/qua.24537}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24537}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {fluorine-substituted carbenes, excited states, icMRCI+Q}, + Number = {1}, + Pages = {66--73}, + Title = {Geometries, Vibrational Frequencies, and Excitation Energies of a Series of Fluorine-Substituted Carbenes, FCX (X = H, F, Cl, Br, And I): A High-Level Multireference Configuration Interaction Study}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24537}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24537}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.24537}} + +@article{Sch99b, + Author = {Schmidt,Timothy W. and Bacskay,George B. and Kable,Scott H.}, + Date-Added = {2020-01-08 19:52:17 +0100}, + Date-Modified = {2020-01-08 19:53:10 +0100}, + Doi = {10.1063/1.479068}, + Eprint = {https://doi.org/10.1063/1.479068}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {11277--11285}, + Title = {Characterization of the $\tilde{A}(^1A'')$ State of HCF by Laser Induced Fluorescence Spectroscopy}, + Url = {https://doi.org/10.1063/1.479068}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479068}} + +@article{Tao06, + Author = {Tao,Chong and Mukarakate,Calvin and Reid,Scott A.}, + Date-Added = {2020-01-08 19:40:58 +0100}, + Date-Modified = {2020-01-08 19:41:09 +0100}, + Doi = {10.1063/1.2204916}, + Eprint = {https://doi.org/10.1063/1.2204916}, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {224314}, + Title = {Fluorescence excitation and single vibronic level emission spectroscopy of the {\~A}A″1â†X̃A′1 system of CHCl}, + Url = {https://doi.org/10.1063/1.2204916}, + Volume = {124}, + Year = {2006}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAqLi4vLi4vLi4vLi4vRG93bmxvYWRzL2FpcF9qY3AxMTBfMTEyNzcuYmliTxEBXgAAAAABXgACAAAMTWFjaW50b3NoIEhEAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////FGFpcF9qY3AxMTBfMTEyNzcuYmliAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAAAAAAAAAAAAABAACAAAKIGN1AAAAAAAAAAAAAAAAAAlEb3dubG9hZHMAAAIALC86VXNlcnM6RGVuaXM6RG93bmxvYWRzOmFpcF9qY3AxMTBfMTEyNzcuYmliAA4AKgAUAGEAaQBwAF8AagBjAHAAMQAxADAAXwAxADEAMgA3ADcALgBiAGkAYgAPABoADABNAGEAYwBpAG4AdABvAHMAaAAgAEgARAASACpVc2Vycy9EZW5pcy9Eb3dubG9hZHMvYWlwX2pjcDExMF8xMTI3Ny5iaWIAEwABLwAAFQACAAz//wAAAAgADQAaACQAUQAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAGz}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2204916}} + +@article{Kak81, + Abstract = {The cw dye laser excitation spectrum of the {\~A}1A″(000) ↠X̃1A′(000) vibronic band of HCF was observed between 17 188 and 17 391 cm−1 with the Doppler-limited resolution, 0.04 cm−1. The HCF molecule was produced by the reaction of discharged CF4 with CH3F, and 853 lines were observed, of which 516 transitions were assigned to K′a ↠K″a = 3 ↠4, 2 ↠3, 1 ↠2, 0 ↠1, 1 ↠0, 2 ↠1, 0 ↠0, 1 ↠1, 2 ↠2, 3 ↠3, 2 ↠0, and 0 ↠2 subbands. A rotational analysis yielded the rotational constants and quartic and sextic centrifugal distortion constants for both the {\~A} and X̃ states and the band origin, with good precision. The molecular constants determined reproduce the observed transition frequencies with an average deviation of 0.0038 cm−1. Small rotational perturbations in the excited state were found at J = 5, 6 and J = 10, 11 of J1,J and at J = 15, 16 of J2,J−1 levels.}, + Author = {Masao Kakimoto and Shuji Saito and Eizi Hirota}, + Date-Added = {2020-01-08 19:34:34 +0100}, + Date-Modified = {2020-01-08 19:34:58 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(81)90181-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {300--310}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of HCF}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285281901818}, + Volume = {88}, + Year = {1981}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285281901818}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(81)90181-8}} + +@article{Chr02, + Author = {Christiansen,Ove and Ruden,Torgeir A. and Ruud,Kenneth and Helgaker,Trygve}, + Date-Added = {2020-01-08 19:24:23 +0100}, + Date-Modified = {2020-01-08 19:24:52 +0100}, + Doi = {10.1063/1.1468639}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1468639}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {8334--8342}, + Title = {Vibronic Transitions from Coupled-Cluster Response Theory: Theory and Application to HSiF and H2O}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1468639}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1468639}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1468639}} + +@article{Ran16b, + Abstract = {We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck--Condon approximation combined with the Duschinsky and Herzberg--Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg--Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group.}, + Author = {Yibin Ran and Min Pang and Wei Shen and Ming Li and Rongxing He}, + Date-Added = {2020-01-08 17:24:26 +0100}, + Date-Modified = {2020-01-08 17:32:15 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2016.05.020}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Absorption and emission spectra, Photoelectron spectra, Anharmonic, Franck--Condon, Herzberg--Teller}, + Pages = {1--11}, + Title = {Vibrationally High-Resolved Electronic Spectra of MCl$_2$ (M=C, Si, Ge, Sn, Pb) and Photoelectron Spectra of MCl$_2^-$}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142516302724}, + Volume = {167}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142516302724}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2016.05.020}} + +@article{Du91, + Abstract = {The reactions of Ar(3P0.2) atoms with SiCl4 and SiHCl3, as well as direct electron impact with SiCl4, give an intense emission system from 500 to 650 nm. Based upon the spectroscopic constants of the upper and lower states and the long lifetime, ≈ 11 $\pm$ 2 ms, the emission is assigned as the SiCl2 ({\~a} 3B1-X̃ 1A1) transition. The energy for SiCl2({\~a}) is 2.35 eV; the bending frequency of the upper state is 159 $\pm$ 2 cm−1. The quenching rate constants of SiCl2({\~a}) by NO, C2H4, NH3 and CH4 are 1.2 × 10−11, 1.3 × 10−11, 4.1 × 10−13, and 1.5 × 10−15 cm3 molecule−1 s−1, respectively.}, + Author = {Kangyan Du and Xiaoshan Chen and D.W. Setser}, + Date-Added = {2020-01-08 17:17:30 +0100}, + Date-Modified = {2020-01-08 17:18:50 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(91)80082-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {344--350}, + Title = {Identification of the SiCl$_2$ ($\tilde{a} ^3B_1-\tilde{X} ^1A_1$) Emission System and a Flow Reactor Source of SiCl$_2$ ($\tilde{a} ^3B_1$)}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261491800829}, + Volume = {181}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261491800829}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80082-9}} + +@article{Cha99, + Annote = {doi: 10.1021/jp984801o}, + Author = {Chau, Foo-Tim and Wang, De-Chao and Lee, Edmond P. F. and Dyke, John M. and Mok, Daniel K. W.}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {1999/06/01}, + Date = {1999/06/01}, + Date-Added = {2020-01-08 16:21:10 +0100}, + Date-Modified = {2020-01-08 16:22:10 +0100}, + Doi = {10.1021/jp984801o}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp984801o}, + Month = {06}, + Number = {25}, + Pages = {4925--4932}, + Publisher = {American Chemical Society}, + Title = {$\tilde{A}^1A_1$, $\tilde{a}^3B_1$, and $\tilde{A}^1B_1$ States of SiCl$_2$: Ab Initio Calculations and Simulation of Emission Spectra}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jp984801o}, + Volume = {103}, + Year = {1999}, + Year1 = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp984801o}} + +@article{Gol93, + Abstract = {Abstract The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initio methods at levels up to MP2/6-311G**//MP4/6-311G** as well as TZV + + ** CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experimental values. The HCP molecule is predicted to be 85.4 kcal/mol lower in energy than its linear isomer at the-MP2/6-31G*//MP2/6-31G* level. The energy barrier for hydrogen rearrangement is found to be merely 2.3 kcal from the HPC end. CASSCF studies were initiated to clarify the low barrier and lent support to a flat surface as HPC converts to stable, linear HCP at the TZV + + ** level. CASSCF also predicts that HPC is unstable with respect to bending. Harmonic vibrational frequencies for HCP results in 5\% accuracy or better. A bent triplet is found to be the lowest excited state using the CASSCF method. {\copyright} 1993 John Wiley \& Sons, Inc.}, + Author = {Goldstein, Elisheva and Jin, Suqian and Carrillo, M. Robyn and Cave, Robert J.}, + Date-Added = {2020-01-08 16:07:20 +0100}, + Date-Modified = {2020-01-08 16:07:52 +0100}, + Doi = {10.1002/jcc.540140206}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540140206}, + Journal = {J. Comput. Chem.}, + Number = {2}, + Pages = {186--194}, + Title = {Ab Initio Study of the Ground and Excited States of HCP and its Isomer HPC}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540140206}, + Volume = {14}, + Year = {1993}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540140206}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.540140206}} + +@article{Ing06b, + Author = {Ingels,Justin B. and Turney,Justin M. and Richardson,Nancy A. and Yamaguchi,Yukio and Schaefer,Henry F.}, + Date-Added = {2020-01-08 15:45:58 +0100}, + Date-Modified = {2020-01-08 15:46:33 +0100}, + Doi = {10.1063/1.2222356}, + Eprint = {https://doi.org/10.1063/1.2222356}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104306}, + Title = {Characterization of Singlet Ground and Low-Lying Electronic Excited States of Phosphaethyne and Isophosphaethyne}, + Url = {https://doi.org/10.1063/1.2222356}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2222356}} + +@article{Nan00, + Author = {Nanbu,Shinkoh and Gray,Stephen K. and Kinoshita,Tomoko and Aoyagi,Mutsumi}, + Date-Added = {2020-01-08 15:43:37 +0100}, + Date-Modified = {2020-01-08 15:44:09 +0100}, + Doi = {10.1063/1.481159}, + Eprint = {https://doi.org/10.1063/1.481159}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5866--5876}, + Title = {Theoretical Study of the Potential Energy Surfaces and Bound States of HCP}, + Url = {https://doi.org/10.1063/1.481159}, + Volume = {112}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481159}} + +@article{Sun16b, + Abstract = {We investigate the geometries and energies of seven electronic states and of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related to the lowest dissociation limit are calculated at the icMRCI+Q/aug-cc-pVTZ level. The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF2 radical.}, + Author = {Sun Er-Ping and Ren Ting-Qi and Liu Qi-Xin and Miao Quan and Zhang Jin-Juan and Xu Hai-Feng and Yan Bing}, + Date-Added = {2020-01-08 15:24:17 +0100}, + Date-Modified = {2020-01-08 15:24:28 +0100}, + Doi = {10.1088/0256-307x/33/2/023101}, + Journal = {Chin. Chem. Lett.}, + Month = {feb}, + Number = {2}, + Pages = {023101}, + Publisher = {{IOP} Publishing}, + Title = {Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method}, + Url = {https://doi.org/10.1088%2F0256-307x%2F33%2F2%2F023101}, + Volume = {33}, + Year = 2016, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0256-307x%2F33%2F2%2F023101}, + Bdsk-Url-2 = {https://doi.org/10.1088/0256-307x/33/2/023101}} + +@article{Sen00b, + Author = {Sendt,Karina and Bacskay,George B.}, + Date-Added = {2020-01-08 15:11:14 +0100}, + Date-Modified = {2020-01-08 15:12:52 +0100}, + Doi = {10.1063/1.481592}, + Eprint = {https://doi.org/10.1063/1.481592}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2227-2238}, + Title = {Spectroscopic Constants of the $\tilde{X}(^1A_1)$, $\tilde{a}(^3B_1)$, and $\tilde{A}(^1B_1)$, States of CF$_2$, CCl$_2$, and CBr$_2$ And Heats of Formation of Selected Halocarbenes: an ab initio Quantum Chemical Study}, + Url = {https://doi.org/10.1063/1.481592}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481592}} + +@article{Gus01, + Author = {Guss,Joseph S. and Votava,Ondrej and Kable,Scott H.}, + Date-Added = {2020-01-08 14:56:59 +0100}, + Date-Modified = {2020-01-08 14:57:37 +0100}, + Doi = {10.1063/1.1418732}, + Eprint = {https://doi.org/10.1063/1.1418732}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {11118--11130}, + Title = {Electronic Spectroscopy of Jet-Cooled CFCl: Laser-Induced Fluorescence, Dispersed Fluorescence, Lifetimes, and C--Cl Dissociation Barrier}, + Url = {https://doi.org/10.1063/1.1418732}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1418732}} + +@article{Sch91b, + Abstract = {The spectra of the cold chlorofluorocarbene{,} CFCI{,} were generated using a technique combinining d.c. discharge with pulsed supersonic expansion and with laser-induced fluorescence detection of the products. The fluorescence excitation spectra were recorded using a pulsed{,} tunable dye laser and were analysed. Information about the structure was obtained by comparing the experimental rotational contours with the simulated band profiles. The obtained spectroscopic constants and structural parameters are summarized and compared with the previously available data and with the theoretical predictions.}, + Author = {Schlachta, Richard and Lask, Gerrit M. and Bondybey, Vladimir E.}, + Date-Added = {2020-01-08 14:54:41 +0100}, + Date-Modified = {2020-01-08 14:55:05 +0100}, + Doi = {10.1039/FT9918702407}, + Issue = {15}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {2407--2412}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescence Spectroscopy of Supersonically Cooled CFCI}, + Url = {http://dx.doi.org/10.1039/FT9918702407}, + Volume = {87}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9918702407}} + +@article{Sun15c, + Abstract = {We give a detailed examination of potential energy curves of the singlet and triplet states of CFCl correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi-reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the X̃ state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.}, + Author = {Er-Ping Sun and Qi-Xin Liu and Ting-Qi Ren and Shi-Min Shan and Hai-Feng Xu and Bing Yan}, + Date-Added = {2020-01-08 14:47:18 +0100}, + Date-Modified = {2020-01-08 14:47:30 +0100}, + Doi = {10.1088/0256-307x/32/12/123101}, + Journal = {Chin. Chem. Lett.}, + Month = {dec}, + Number = {12}, + Pages = {123101}, + Publisher = {{IOP} Publishing}, + Title = {Examination of Potential Energy Curves of {CFCl} by Multi-reference Configuration Interaction Method}, + Url = {https://doi.org/10.1088%2F0256-307x%2F32%2F12%2F123101}, + Volume = {32}, + Year = 2015, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0256-307x%2F32%2F12%2F123101}, + Bdsk-Url-2 = {https://doi.org/10.1088/0256-307x/32/12/123101}} + +@article{Sun15b, + Abstract = {Dichlorocarbene is an important reactive chemical intermediate, which has received much investigation. However, the energy, structure, and dynamics of the excited states are not well understood. Here, we investigated the equilibrium geometries and energies of seven electronic states, X̃1A1, {\~A}1B1, {\~a}3B1, B̃1A2, b̃3A2, C̃1B2 and c̃3B2 of CCl2 using internally contracted multireference configuration interaction method including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pV(X+d)Z(X=T,Q,5), and the effects of different basis sets on the geometries and energies. For the first time, the theoretical studies of high excited singlet and triplet states of CCl2 that are related to the lowest three dissociation limits were carried out at the icMRCI+Q/aug-cc-pV(5+d)Z level. The results were compared with the previous experimental and theoretical data where available. Our results will add some understanding and shed some light on the structures and dynamics of electronic states of CCl2 radical.}, + Author = {Erping Sun and Tingqi Ren and Shimin Shan and Qixin Liu and Haifeng Xu and Bing Yan}, + Date-Added = {2020-01-08 14:33:12 +0100}, + Date-Modified = {2020-01-08 14:33:43 +0100}, + Doi = {https://doi.org/10.1016/j.chemphys.2015.07.035}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {icMRCI+Q, Dichlorocarbene, Equilibrium geometry, Potential-energy surface}, + Pages = {54--58}, + Title = {Multireference Configuration Interaction Study of Dichlorocarbene}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010415002268}, + Volume = {459}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010415002268}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2015.07.035}} + +@article{Cai93, + Abstract = {The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 1A1, 1B1, 3B1, 1A2, 3A2, 1B2 and 3B2 of dichlorocarbene CCl2 have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equilibrium geometry for the X 1A1 state, excitation energy for X 1A1 → 1B1 and vibrational frequencies for the X 1A1 and 1B1 states are in good agreement with experimental data. The electronic transition dipole moments, oscillator strengths for the 1B1 → X 1A1 and 1B2 → X 1A1 transitions, radiative lifetimes for the 1B1 and 1B1 states are calculated using MRSDCI wavefunctions, predicting results in reasonable agreement with experiment.}, + Author = {Z.-L. Cai and X.-G. Zhang and X.-Y. Wang}, + Date-Added = {2020-01-08 14:27:41 +0100}, + Date-Modified = {2020-01-08 14:28:07 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(93)87057-A}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {481--487}, + Title = {Ab initio Study of the Electronic Spectrum of Dichlorocarbene CCl$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149387057A}, + Volume = {210}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149387057A}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)87057-A}} + +@article{Cze07, + Abstract = {The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values.}, + Author = {Jiri Czernek and Oldrich Zivny}, + Date-Added = {2020-01-08 14:24:42 +0100}, + Date-Modified = {2020-01-08 14:25:43 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2006.12.077}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {29--33}, + Title = {The EOM-CC Studies of Low-Lying Electronic States of NO$_2^-$, CCl$_2$ and OF$_2^+$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261406019038}, + Volume = {435}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406019038}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.12.077}} + +@article{Hah14, + Annote = {doi: 10.1021/jp502462w}, + Author = {Hahn, David K. and RaghuVeer, Krishans and Ortiz, J. V.}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {2014/05/15}, + Date = {2014/05/15}, + Date-Added = {2020-01-08 13:16:15 +0100}, + Date-Modified = {2020-01-08 13:16:24 +0100}, + Doi = {10.1021/jp502462w}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp502462w}, + Month = {05}, + Number = {19}, + Pages = {3514--3524}, + Publisher = {American Chemical Society}, + Title = {Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jp502462w}, + Volume = {118}, + Year = {2014}, + Year1 = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp502462w}} + +@article{Eha11, + Author = {Ehara,Masahiro and Oyagi,Fumito and Abe,Yoko and Fukuda,Ryoichi and Nakatsuji,Hiroshi}, + Date-Added = {2020-01-08 13:09:55 +0100}, + Date-Modified = {2020-01-08 13:10:32 +0100}, + Doi = {10.1063/1.3617233}, + Eprint = {https://doi.org/10.1063/1.3617233}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044316}, + Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster--Configuration Interaction Method. I. HAX-Type Molecules}, + Url = {https://doi.org/10.1063/1.3617233}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}} + +@article{Lee07b, + Author = {Lee,Edmond P. F. and Mok,Daniel K. W. and Chau,Foo-Tim and Dyke,John M.}, + Date-Added = {2020-01-08 13:06:39 +0100}, + Date-Modified = {2020-01-08 13:07:47 +0100}, + Doi = {10.1063/1.2790892}, + Eprint = {https://doi.org/10.1063/1.2790892}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214305}, + Title = {Ab Initio Calculations on the $\tilde{X}^1A'$ and $\tilde{A}^1A"$ States of HPO and Franck-Condon Simulation of the Single Vibronic Level Emission Spectraof HPO and DPO}, + Url = {https://doi.org/10.1063/1.2790892}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2790892}} + +@article{Lun95, + Abstract = {A theoretical study has been performed on the ground and two lowest excited states of the HNO/NOH and HPO/POH systems. Full geometry optimization was made for all states using the CASSCF method with dynamic correlation effects accounted for by second order perturbation theory (CASPT2). The computed vertical and adiabatic transition energies are in agreement with available experimental data.}, + Author = {Alberto Luna and Manuela Merch{\'a}n and Bj{\"o}rn O. Ross}, + Date-Added = {2020-01-08 12:59:22 +0100}, + Date-Modified = {2020-01-08 12:59:47 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00092-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {437--445}, + Title = {A Theoretical Analysis of the Lowest Excited States in HNO/NOH and HPO/POH}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495000923}, + Volume = {196}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495000923}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00092-3}} + +@article{Mok14, + Author = {Mok,Daniel K. W. and Lee,Edmond P. F. and Chau,Foo-tim and Dyke,John M.}, + Date-Added = {2020-01-08 12:40:47 +0100}, + Date-Modified = {2020-01-08 12:41:13 +0100}, + Doi = {10.1063/1.4875806}, + Eprint = {https://doi.org/10.1063/1.4875806}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194311}, + Title = {Simulation of the Single-Vibronic-Level Emission Spectrum of HPS}, + Url = {https://doi.org/10.1063/1.4875806}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4875806}} + +@article{Meh18, + Author = {Mehnen,B. and Linguerri,R. and Ben Yaghlane,S. and Mogren Al Mogren,M. and Elmarghany,A. and Hochlaf,M.}, + Date-Added = {2020-01-08 12:38:07 +0100}, + Date-Modified = {2020-01-08 12:38:32 +0100}, + Doi = {10.1063/1.5048463}, + Eprint = {https://doi.org/10.1063/1.5048463}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164303}, + Title = {Spectroscopy of the Electronic Excited States of Thioxophosphane, HPS, and of its Deuterated Species}, + Url = {https://doi.org/10.1063/1.5048463}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5048463}} + +@article{Pra19, + Author = {Ekadashi Pradhan and Alex Brown}, + Date-Added = {2020-01-07 19:08:34 +0100}, + Date-Modified = {2020-03-05 14:59:17 +0100}, + Doi = {10.1080/00268976.2019.1674936}, + Eprint = {https://doi.org/10.1080/00268976.2019.1674936}, + Journal = {Mol. Phys.}, + Pages = {doi: 10.1080/00268976.2019.1674936}, + Publisher = {Taylor & Francis}, + Title = {The Lowest Lying Excited Electronic States for HFCO Including a Potential Energy Surface for $S_1$ in Sum-of-Products Form}, + Url = {https://doi.org/10.1080/00268976.2019.1674936}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2019.1674936}} + +@article{Fan01, + Author = {Fang,Wei-Hai and Liu,Ruo-Zhuang}, + Date-Added = {2020-01-07 18:51:14 +0100}, + Date-Modified = {2020-01-07 18:51:53 +0100}, + Doi = {10.1063/1.1398096}, + Eprint = {https://doi.org/10.1063/1.1398096}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5411--5417}, + Title = {Ab initio Studies of Dissociation Pathways on the Ground- and Excited-State Potential Energy Surfaces for HFCO}, + Url = {https://doi.org/10.1063/1.1398096}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1398096}} + +@article{Sta95c, + Author = {Stanton,John F. and Gauss,J{\"u}rgen}, + Date-Added = {2020-01-07 11:31:05 +0100}, + Date-Modified = {2020-01-07 18:28:42 +0100}, + Doi = {10.1063/1.469817}, + Eprint = {https://doi.org/10.1063/1.469817}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1064--1076}, + Title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations}, + Url = {https://doi.org/10.1063/1.469817}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469817}} + +@article{Ced75, + Author = {L. S. Cederbaum}, + Date-Added = {2019-12-13 09:30:02 +0100}, + Date-Modified = {2019-12-13 09:31:07 +0100}, + Doi = {10.1088/0022-3700/8/2/018}, + Journal = {J. Phys. B: At. Mol. Phys.}, + Pages = {290}, + Title = {One-Body Green's Function for Atoms and Molecules: Theory and Application}, + Volume = {8}, + Year = {1975}, + Bdsk-Url-1 = {https://doi.org/10.1088/0022-3700/8/2/018}} + +@article{Reh19, + Author = {Dirk R. Rehnand Andreas Dreuw}, + Date-Added = {2019-12-13 09:28:26 +0100}, + Date-Modified = {2019-12-13 09:29:38 +0100}, + Doi = {10.1063/1.5085117}, + Journal = {J. Chem. Phys.}, + Pages = {174110}, + Title = {Analytic Nuclear Gradients of the Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order of Perturbation Theory}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5085117}} + +@article{Wor70, + Author = {Workman,Gary L. and Duncan,A. B. F.}, + Date-Added = {2019-11-23 18:32:21 +0100}, + Date-Modified = {2019-11-23 18:32:36 +0100}, + Doi = {10.1063/1.1673459}, + Eprint = {https://doi.org/10.1063/1.1673459}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3204--3209}, + Title = {Electronic Spectrum of Carbonyl Fluoride}, + Url = {https://doi.org/10.1063/1.1673459}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1673459}} + +@article{Kat11, + Author = {Kato, H. and Nunes, Y. and Duflot, D. and Lim{\~a}o-Vieira, P. and Tanaka, H.}, + Date-Added = {2019-11-23 18:29:31 +0100}, + Date-Modified = {2020-01-07 18:29:08 +0100}, + Doi = {10.1021/jp111063y}, + Eprint = {https://doi.org/10.1021/jp111063y}, + Journal = {J. Phys. Chem. A}, + Number = {13}, + Pages = {2708--2718}, + Title = {Electronic States of F$_2$CO as Studied by Electron Energy-Loss Spectroscopy and ab Initio Calculations}, + Url = {https://doi.org/10.1021/jp111063y}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp111063y}} + +@article{Lav11, + Abstract = {In this work, the linear response formalism with a triples-corrected CCSD reference wave function, LR-CCSDR(3), is applied to the calculation of vertical excitation energies of singlet states of the F2CO molecule. A basis set of atomic natural orbitals augmented with a series of Rydberg functions has been used in the calculations. A large number of electronically excited states were calculated, and the valence, Rydberg, or mixed character of the states were investigated. In addition, the molecular quantum defect orbital (MQDO) method has been used to determine transition intensities involving Rydberg states. Excitation energies and transition intensities for Rydberg states with n > 3 are reported for the first time.}, + Author = {Lav{\'\i}n, C. and Velasco, A. M. and Mart{\'\i}n, I. and Pitarch-Ru{\'\i}z, J. V. and S{\'a}nchez de Mer{\'a}s, A. M. J. and S{\'a}nchez-Mar{\'\i}n, J.}, + Date-Added = {2019-11-23 18:24:50 +0100}, + Date-Modified = {2019-11-23 18:25:17 +0100}, + Day = {01}, + Doi = {10.1007/s00214-010-0884-6}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {May}, + Number = {1}, + Pages = {53--61}, + Title = {Electronic Spectrum of F$_2$CO: Theoretical Calculations of Vertical Excitation Energies and Intensities}, + Url = {https://doi.org/10.1007/s00214-010-0884-6}, + Volume = {129}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-010-0884-6}} + +@article{Hil97, + Author = {Hilliard,Randall K. and Grev,Roger S.}, + Date-Added = {2019-11-23 18:07:24 +0100}, + Date-Modified = {2019-11-23 18:07:45 +0100}, + Doi = {10.1063/1.475174}, + Eprint = {https://doi.org/10.1063/1.475174}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {8823--8828}, + Title = {The Excited Electronic States of H$_2$CSi}, + Url = {https://doi.org/10.1063/1.475174}, + Volume = {107}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475174}} + +@article{Pit09, + Abstract = {Abstract Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third-order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS--MP2, SCSN--MP2 and SCS(MI)--MP2. In particular, a very balanced treatment of hydrogen-bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab-initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non-covalently bound systems.}, + Author = {Pito{\v n}{\'a}k, Michal and Neogr{\'a}dy, Pavel and {\v C}ern{\'y}, Ji{\v r}{\'\i} and Grimme, Stefan and Hobza, Pavel}, + Date-Added = {2019-11-21 12:28:11 +0100}, + Date-Modified = {2019-11-21 12:28:27 +0100}, + Doi = {10.1002/cphc.200800718}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200800718}, + Journal = {ChemPhysChem}, + Keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine}, + Number = {1}, + Pages = {282--289}, + Title = {Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200800718}, + Volume = {10}, + Year = {2009}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200800718}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.200800718}} + +@article{Sch83, + Author = {J. Schirmer and L. S. Cederbaum and O. Walter}, + Date-Added = {2019-11-20 15:32:17 +0100}, + Date-Modified = {2019-11-20 15:33:31 +0100}, + Journal = {Phys. Rev. A}, + Pages = {1237--1259}, + Title = {New Approach to the one-Particle Green's Function for Finite Fermi Systems}, + Volume = {28}, + Year = {1983}} + +@article{Hod19b, + Author = {Manuel Hodecker and Dirk R. Rehn and Patrick Norman and Andreas Dreuw}, + Date-Added = {2019-11-19 10:59:06 +0100}, + Date-Modified = {2019-11-19 11:00:14 +0100}, + Doi = {10.1063/1.5081665}, + Journal = {J. Chem. Phys.}, + Pages = {174105}, + Title = {Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static Polarizabilities}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5081663}} + +@article{Hod19a, + Author = {Manuel Hodecker and Adrian L. Dempwolff and Dirk R. Rehn and Andreas Dreuw}, + Date-Added = {2019-11-19 10:57:38 +0100}, + Date-Modified = {2019-11-19 10:58:36 +0100}, + Doi = {10.1063/1.5081663}, + Journal = {J. Chem. Phys.}, + Pages = {174104}, + Title = {Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5081663}} + +@article{Sch91, + Author = {Jochen Schirmer}, + Date-Added = {2019-11-19 09:29:19 +0100}, + Date-Modified = {2019-11-21 16:36:18 +0100}, + Doi = {10.1103/PhysRevA.43.4647}, + Journal = {Phys. Rev. A.}, + Pages = {4647--4659}, + Title = {Closed-Form Intermediate Representations of Many-Body Propagators and Resolvent Matrices}, + Volume = {43}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.43.4647}} + +@book{Sch18, + Author = {Jochen Schirmer}, + Date-Added = {2019-11-19 09:25:31 +0100}, + Date-Modified = {2019-11-19 09:26:00 +0100}, + Publisher = {Springer}, + Title = {Many-Body Methods for Atoms, Molecules and Clusters}, + Year = {2018}} + +@article{Loo20a, + Author = {Loos, Pierre-Fran{\c c}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis}, + Date-Added = {2019-11-16 15:51:28 +0100}, + Date-Modified = {2020-03-09 07:53:30 +0100}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1711--1741}, + Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}, + Volume = {16}, + Year = {2020}} + +@article{Nik68, + Abstract = {Zusammenfassung +Mono-cis- und di-cis-fixierte Cyanine mit Trimethylene-Gruppen als Kettensubstituenten wurden durch Reaktion von vinylogen Formamidiniumsalzen mit Pyrrolidino-cyclopenten dargestellt. Des weiteren Konnten das mono-cis-fixierte Pentamethincyanin durch Umsetzung von 1-Methyl-anilino-propen-(1)-al-(3) mit Cyclopentylidenpyrrolidiniumperchlorat und das di-cis-Heptamethincyanin durch Umsetzung von Malonaldehydtetra{\"a}thylacetal mit Cyclopentylidendimethylammoniumperchlorat erhalten werden. Die Vilsmeier-Formylierung von Cyclopentanon und Umsetzung des Reaktionsproduktes mit Dimethylamin f{\"u}hrte zum mono-cis-fixierten Trimethincyanin. Die experimentellen Daten der Lichtabsorption wurden mit berechneten Werten verglichen. +Mono-cis- and di-cis-fixed cyanines, which have trimethylene groups as chain substituents, were prepared by reaction of vinylene homologous formamidinium salts with pyrrolidyl-cyclopentene. The reaction of 1-methylanilino-prop-1-en-3-al with cyclopentylidene pyrrolidinium perchlorate also yielded mono-cis-fixed penta-methincyanine. Di-cis-hepta-methincyanine was synthesized by reaction of malonic aldehyde tetraethylacetal with cyclopentylidene dimethylammonium perchlorate. Vilsmeier formylation of cyclopentanone and reaction with dimethylamine gave mono-cis-fixed trimethincyanine. The absorption frequencies and intensities in the UV/VIS region were compared with theoretical values.}, + Author = {H.E. Nikolajewski and S. D{\"a}hne and D. Leupold and B. Hirsch}, + Date-Added = {2019-11-15 16:38:49 +0100}, + Date-Modified = {2019-11-15 16:39:08 +0100}, + Doi = {https://doi.org/10.1016/S0040-4020(01)96842-5}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Number = {23}, + Pages = {6685--6694}, + Title = {Neue Polymethinsynthesen---III: Darstellung von Mono-cis und Di-cis-Fixierten Cyaninen}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402001968425}, + Volume = {24}, + Year = {1968}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402001968425}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0040-4020(01)96842-5}} + +@article{Tro02, + Author = {Trofimov,A. B. and Stelter,G. and Schirmer,J.}, + Date-Added = {2019-11-15 16:10:33 +0100}, + Date-Modified = {2019-11-21 12:20:16 +0100}, + Doi = {10.1063/1.1504708}, + Eprint = {https://doi.org/10.1063/1.1504708}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {6402--6410}, + Title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: Comparison with Full Configuration Interaction and Coupled Cluster Results}, + Url = {https://doi.org/10.1063/1.1504708}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1504708}} + +@article{Bar95b, + Abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).}, + Author = {A Barth and J Schirmer}, + Date-Added = {2019-11-15 15:47:43 +0100}, + Date-Modified = {2019-11-17 05:29:57 +0100}, + Doi = {10.1088/0022-3700/18/5/008}, + Journal = {J. Phys. B: At. Mol. Phys.}, + Month = {mar}, + Number = {5}, + Pages = {867--885}, + Publisher = {{IOP} Publishing}, + Title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method}, + Url = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008}, + Volume = {18}, + Year = 1995, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008}, + Bdsk-Url-2 = {https://doi.org/10.1088/0022-3700/18/5/008}} + +@article{Eri17, + Author = {Eriksen, Janus J. and Lipparini, Filippo and Gauss, J{\"u}rgen}, + Date-Added = {2019-11-13 16:20:40 +0100}, + Date-Modified = {2019-11-13 16:20:56 +0100}, + Doi = {10.1021/acs.jpclett.7b02075}, + Eprint = {https://doi.org/10.1021/acs.jpclett.7b02075}, + Journal = {J. Phys. Chem. Lett.}, + Note = {PMID: 28892390}, + Number = {18}, + Pages = {4633--4639}, + Title = {Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit}, + Url = {https://doi.org/10.1021/acs.jpclett.7b02075}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02075}} + +@article{Hel97, + Author = {Helm, R. M. and Vogel, H. P. and Neusser, H. J.}, + Date-Added = {2019-11-12 11:16:52 +0100}, + Date-Modified = {2019-11-12 11:17:43 +0100}, + Journal = {Chem. Phys. Lett.}, + Pages = {285--292}, + Title = {Highly resolved UV spectroscopy: structure of S 1 benzonitrile and benzonitrile-argon by correlation automated rotational fitting}, + Volume = {270}, + Year = {1997}} + +@article{Gin19, + Author = {E. Giner and A. Scemama and J. Toulouse and P. F. Loos}, + Date-Added = {2019-11-11 20:26:47 +0100}, + Date-Modified = {2019-11-11 20:28:33 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {144118}, + Title = {Chemically Accurate Excitation Energies With Small Basis Sets}, + Volume = {151}, + Year = {2019}} + +@article{Chu15, + Author = {Lung Wa Chung and W. M. C. Sameera and Romain Ramozzi and Alister J. Page and Miho Hatanaka and Galina P. Petrova and Travis V. Harris and Xin Li and Zhuofeng Ke and Fengyi Liu and Hai-Bei Li and Lina Ding and Keiji Morokuma}, + Date-Added = {2019-11-10 21:20:50 +0100}, + Date-Modified = {2019-11-10 21:22:18 +0100}, + Doi = {10.1021/cr5004419}, + Journal = {Chem. Rev.}, + Pages = {5678--5796}, + Title = {The ONIOM Method and Its Applications}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr5004419}} + +@article{Ang02, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2019-11-07 23:20:49 +0100}, + Date-Modified = {2019-11-07 23:20:53 +0100}, + Doi = {10.1063/1.1515317}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {9138-9153}, + Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory}, + Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}} + +@article{Ang01b, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2019-11-07 23:20:00 +0100}, + Date-Modified = {2019-11-07 23:20:20 +0100}, + Doi = {10.1016/S0009-2614(01)01303-3}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = dec, + Number = {3-4}, + Pages = {297-305}, + Shorttitle = {N-Electron Valence State Perturbation Theory}, + Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, + Volume = {350}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}} + +@article{molpro, + Abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry}, + Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin}, + Date-Added = {2019-11-07 23:18:29 +0100}, + Date-Modified = {2019-11-07 23:18:29 +0100}, + Doi = {10.1002/wcms.82}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82}, + Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science}, + Number = {2}, + Pages = {242-253}, + Title = {Molpro: a general-purpose quantum chemistry program package}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}} + +@article{Pal95, + Abstract = {Ultraviolet photoelectron (UPS), ultraviolet (UV) and vacuum ultraviolet (VUV) absorption and electron energy loss (EEL) spectra are presented for 1,2,4-triazine in the gas phase and interpreted using the results of ab initio multi-reference configuration interaction calculations. The lowest optical band (1nπ∗, Emax≈3.1 eV) is highly structured. The corresponding triplet state is detected in EEL at 2.7 eV. Other valence states of type nπ∗ are assigned to EEL bands at 3.6 eV (1,3n π∗) and ≈6.0 eV(1nπ∗). The 1ππ∗ states are positioned about 5.0, 6.7, 7.8 and 7.9 eV, the last two relating to the benzene 1E1u state. Electron energy loss processes observed around 4.1 and 4.9 eV are attributed to excitation of 3ππ∗ states. Low-lying Rydberg states of type 1n3s and 1n3p have been assigned, but Rydberg series are not strong in the experimental spectra. The UPS has been interpreted by means of non-diagonal Green's function and Tamm-Dancoff calculations.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2019-11-07 20:49:49 +0100}, + Date-Modified = {2019-11-07 20:50:31 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00308-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {381--391}, + Title = {The Electronic States of the Azines. VII. 1,2,4-Triazine, Studied by Photon Absorption, Near-Threshold Electron Energy Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495003088}, + Volume = {201}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495003088}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00308-8}} + +@article{Ser97b, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P. and Karlstr{\"o}m, Gunnar}, + Date-Added = {2019-11-07 20:39:45 +0100}, + Date-Modified = {2019-11-07 20:39:45 +0100}, + Doi = {10.1002/(SICI)1097-461X(1997)65:2<167::AID-QUA8>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {Solvent model, self-consistent reaction field, CASSCF, CASPT2, spectroscopy}, + Number = {2}, + Pages = {167--181}, + Title = {Solvent Effects on Electronic Spectra Studied by Multiconfigurational Perturbation Theory}, + Volume = {65}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1997)65:2%3C167::AID-QUA8%3E3.0.CO;2-U}} + +@article{Chr08, + Author = {Christensen, Ronald L. and Galinato, Mary Grace I. and Chu, Emily F. and Howard, Jason N. and Broene, Richard D. and Frank, Harry A.}, + Date-Added = {2019-11-02 14:53:42 +0100}, + Date-Modified = {2019-11-02 14:53:56 +0100}, + Doi = {10.1021/jp8060202}, + Eprint = {https://doi.org/10.1021/jp8060202}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19007144}, + Number = {49}, + Pages = {12629--12636}, + Title = {Energies of Low-Lying Excited States of Linear Polyenes}, + Url = {https://doi.org/10.1021/jp8060202}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp8060202}} + +@article{Edw71, + Abstract = {Vapor absorption in the range 800-200 mμ are given for porphin, free-base tetraphenylporphin (H2TPP), and the Mg, Cr(III), Mn(III), Fe(III), Co, Ni, Cu, Zn, Cd, Sn(IV), and PbTPP complexes. Electronic bands Q, B, and M characteristic of the ring are found in the regions 540 mμ (18 500 cm--1), 405 mμ (24 700 cm--1), and 205 mμ (48 800 cm--1). The region between the B and the M shows rather unstructured absorption, an order of magnitude less intense than the B region. Based on spectroscopic measurements, the ΔH of vaporization and absolute vapor pressures are calculated. The pressures average to ∼0.05 Torr at 390$\,^{\circ}$C. Vacuum uv spectra of H2TPP, NiTPP, CuTPP, and ZnTPP down to 145 mμ are presented which show absorption across the entire range with more intense bands at 185 mμ (54 000 cm--1), 164 mμ (61 000 cm--1), and 150 mμ (67 000 cm--1), and no evidence of Rydberg structure. The vapors of Cr, Mn, Fe, and Sn complexes show unusually different spectra from their solutions. Spectral changes on electrolytic reduction establish that in the Mn, Fe, and Sn cases the vapors are those of the divalent metal. Solution spectra of H2TPP, CuTPP, and FeClTPP were studied up to 300$\,^{\circ}$C. Broadening comparable to the vapor spectra is observed. Also the visible bands shift to the red while the Soret band shows no change.}, + Author = {L. Edwards and D.H. Dolphin and M. Gouterman and A.D. Adler}, + Date-Added = {2019-11-02 13:49:21 +0100}, + Date-Modified = {2019-11-02 13:49:46 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(71)90090-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {16--32}, + Title = {Porphyrins XVII. Vapor Absorption Spectra and Redox Reactions: Tetraphenylporphins and Porphin}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285271900907}, + Volume = {38}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285271900907}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(71)90090-7}} + +@article{Avi19, + Abstract = {Abstract We face the challenging description of the excited states responsible for one photon (OPA) and two photon (TPA) absorption in squaraine dyes, adopting both time-dependent density functional theory and a large variety of post Hartree Fock methods, including coupled cluster and adiabatic diagrammatic construction methods (ADC, to the second and third order), symmetry adapted cluster configuration interaction (CI), CASSCF including second-order perturbative corrections (PT2) with standard CASPT2 recipe and according to n-electron valence PT2 (NEVPT2) approach, and an additional multireference CI with PT2 corrections (CI-MRPT2). We selected a small prototypical symmetric squaraine dye for which these accurate computations are feasible and experimental data are available. We show that while all methods reasonably reproduce the OPA spectrum, an acceptable description and assignment of the states responsible for TPA is only possible through ADC(3) and multireference calculations, due to the strong involvement of double-excitations. The nature of ground state and OPA and TPA states is investigated with a rigorous reading of the CASSCF wavefunctions in terms of localized molecular orbitals on the donor and acceptor fragments, showing that these states arise from a balance of many different contributions including biradical configurations, local excitations and charge-transfer states where both side aromatic rings and the carbonyls of the squarylium moiety act as donors.}, + Author = {Avila-Ferrer, Francisco J. and Angeli, Celestino and Cerezo, Javier and Coriani, Sonia and Ferretti, Alessandro and Santoro, Fabrizio}, + Date-Added = {2019-11-01 17:31:50 +0100}, + Date-Modified = {2019-11-16 17:30:53 +0100}, + Doi = {10.1002/cptc.201900121}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cptc.201900121}, + Journal = {ChemPhotoChem}, + Keywords = {biradicaloid character, charge transfer, computational photochemistry, density functional calculations, vibronic spectra}, + Number = {9}, + Pages = {778--793}, + Title = {The Intriguing Case of the One-Photon and Two-Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave-Function Methods}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900121}, + Volume = {3}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900121}, + Bdsk-Url-2 = {https://doi.org/10.1002/cptc.201900121}} + +@article{Tik19, + Abstract = {The electronic structure and optical properties of the isomeric difluoroboron β-diketonates, 2,2-difluoro-4-methylnaphtho-[2,1-e]-1,3,2-dioxaborin (I) and 2,2-difluoro-4-methylnaphtho-[1,2-e]-1,3,2-dioxaborin (II), were studied by means of X-ray photoelectron, absorption and luminescence spectroscopies. The experimental results were interpreted using high-level ab initio quantum chemical computations, including the algebraic-diagrammatic construction method for the polarization propagator of the second and third orders (ADC(2) and ADC(3)), the outer-valence Green's function (OVGF) method, and the time-dependent density functional (TDDFT) approach. The X-ray photoelectron measurements were assigned in the entire energy range using the results of the Kohn-Sham orbital calculations which employed the B3LYP functional. Pronounced hypsochromic shift of crystal-state fluorescence was observed in I upon the lowering of temperature, which can be explained by the deterioration of the conditions for excimers formation. According to our results, remarkable feature of II, absent in I, is its phosphorescence at room temperature. Basing on our calculations, a decay mechanism for the S1 state was proposed, explaining the observed differences in the phosphorescence of I and II.}, + Author = {Sergey A. Tikhonov and Elena V. Fedorenko and Anatolii G. Mirochnik and Ivan S. Osmushko and Anna D. Skitnevskaya and Alexander B. Trofimov and Vitaliy I. Vovna}, + Date-Added = {2019-11-01 17:30:10 +0100}, + Date-Modified = {2019-11-01 17:30:45 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2019.02.002}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Luminophores, Boron difluoride β-diketonates, Electronic structure, Photoelectron spectroscopy, Luminescence, Phosphorescence, Intersystem crossing, Density functional theory, Polarization propagator, Algebraic-diagrammatic construction (ADC) method, Outer-valence Green's function (OVGF) method, Isomerism}, + Pages = {67--78}, + Title = {Spectroscopic and Quantum Chemical Study of Difluoroboron $\beta$-Diketonate Luminophores: Isomeric Acetylnaphtholate Chelates}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142519301118}, + Volume = {214}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142519301118}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2019.02.002}} + +@article{Srs18, + Abstract = {Criegee intermediates (CIs) are increasingly recognized as important intermediates in atmospheric and combustion chemistry. Modelling in these fields requires reliable characterization of the CI{'}s UV absorption cross sections. Different experimental approaches provided seemingly contradictory results both for the simplest CI as well as for higher analogues. To resolve these discrepancies{,} we model simultaneously the positions{,} widths{,} shapes and absolute intensities of the first absorption bands of CIs using the semiclassical reflection principle approach based on the path integral molecular dynamics. The UV spectra were efficiently processed via the kernel density estimation method. We show that the multireference character complicates the description of the system and the appropriate treatment of the electron correlation is vital. Multi-reference methods with dynamical correlation are problematic due to high sensitivity of the results with respect to the active space. Single-reference based methods become reliable once the triple excitations components are included. Interestingly{,} the very similar CC2 and ADC(2) methods provide highly conflicting results which are{,} however{,} reconciled at the CC3 and ADC(3) levels. To calculate the spectra of higher CIs{,} we introduce composite EOM-CCSD/T and CC2/3 methods providing excellent absorption cross sections at an acceptable computational cost. We provide the first absolute intensities for individual conformers of the CH3CHOO molecule.}, + Author = {Sr{\v s}e{\v n}, {\v S}. and Hollas, D. and Slav{\'\i}{\v c}ek, P.}, + Date-Added = {2019-11-01 17:26:23 +0100}, + Date-Modified = {2019-11-01 17:26:46 +0100}, + Doi = {10.1039/C8CP00199E}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6421--6430}, + Publisher = {The Royal Society of Chemistry}, + Title = {UV Absorption of Criegee Intermediates: Quantitative Cross Sections from High-level ab initio Theory}, + Url = {http://dx.doi.org/10.1039/C8CP00199E}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP00199E}} + +@article{Hol17b, + Author = {Holland,D. M. P. and Powis,I. and Trofimov,A. B. and Menzies,R. C. and Potts,A. W. and Karlsson,L. and Badsyuk,I. L. and Moskovskaya,T. E. and Gromov,E. V. and Schirmer,J.}, + Date-Added = {2019-11-01 17:23:29 +0100}, + Date-Modified = {2019-11-01 17:24:04 +0100}, + Doi = {10.1063/1.4999433}, + Eprint = {https://doi.org/10.1063/1.4999433}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164307}, + Title = {An Experimental and Theoretical Study of the Valence Shell Photoelectron Spectra of 2-Chloropyridine and 3-Chloropyridine}, + Url = {https://doi.org/10.1063/1.4999433}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4999433}} + +@article{Kni16, + Author = {Knippenberg, Stefan and Gieseking, Rebecca L. and Rehn, Dirk R. and Mukhopadhyay, Sukrit and Dreuw, Andreas and Br{\'e}das, Jean-Luc}, + Date-Added = {2019-11-01 17:21:20 +0100}, + Date-Modified = {2019-11-01 17:21:35 +0100}, + Doi = {10.1021/acs.jctc.6b00615}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00615}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5465--5476}, + Title = {Benchmarking Post-Hartree--Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches}, + Url = {https://doi.org/10.1021/acs.jctc.6b00615}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00615}} + +@article{Mew16, + Abstract = {Excitonic effects play a fundamental role in the photophysics of organic semiconductors such as poly(para phenylene vinylene) (PPV). The emergence of these effects is examined for PPV oligomers based on high level ab initio excited-state calculations. The computed many-body wavefunctions are subjected to our recently developed exciton analysis protocols to provide a qualitative and quantitative characterization of excitonic effects. The discussion is started by providing high-level benchmark calculations using the algebraic-diagrammatic construction for the polarization propagator in third order of perturbation theory (ADC(3)). These calculations support the general adequacy of the computationally more efficient ADC(2) method in the case of singly excited states but also reveal the existence of low-energy doubly excited states. In a next step{,} a series of oligomers with chains of two to eight phenyl rings is studied at the ADC(2) level showing that the confinement effects are dominant for small oligomers{,} while delocalized exciton bands emerge for larger systems. In the case of the largest oligomer{,} the first twenty singlet and triplet excited states are computed and a detailed analysis in terms of the Wannier and Frenkel models is presented. The presence of different Wannier bands becomes apparent{,} showing a general trend that exciton sizes are lowered with increasing quasi-momentum within the bands.}, + Author = {Mewes, Stefanie A. and Mewes, Jan-Michael and Dreuw, Andreas and Plasser, Felix}, + Date-Added = {2019-11-01 17:16:49 +0100}, + Date-Modified = {2019-11-01 17:17:10 +0100}, + Doi = {10.1039/C5CP07077E}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2548--2563}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excitons in Poly(para phenylene vinylene): a Quantum-Chemical Perspective Based on High-Level ab initio Calculations}, + Url = {http://dx.doi.org/10.1039/C5CP07077E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP07077E}} + +@article{Boh16, + Author = {Bohnwagner, Mercedes V. and Burghardt, Irene and Dreuw, Andreas}, + Date-Added = {2019-11-01 17:15:31 +0100}, + Date-Modified = {2019-11-01 17:15:46 +0100}, + Doi = {10.1021/acs.jpca.5b09115}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b09115}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {14--27}, + Title = {Solvent Polarity Tunes the Barrier Height for Twisted Intramolecular Charge Transfer in N-Pyrrolobenzonitrile (PBN)}, + Url = {https://doi.org/10.1021/acs.jpca.5b09115}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b09115}} + +@article{Prl16b, + Author = {Prlj, Antonio and Sandoval-Salinas, Mar{\'\i}a Eugenia and Casanova, David and Jacquemin, Denis and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2019-11-01 17:09:09 +0100}, + Date-Modified = {2019-11-21 14:57:31 +0100}, + Doi = {10.1021/acs.jctc.6b00245}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00245}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2652--2660}, + Title = {Low-Lying $\pi\pi^*$ States of Heteroaromatic Molecules: A Challenge for Excited State Methods}, + Url = {https://doi.org/10.1021/acs.jctc.6b00245}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00245}} + +@article{Ste11c, + Abstract = {The valence shell electronic states of pyrimidine and pyrazine have been studied experimentally and theoretically. The absolute photoabsorption cross sections have been measured between 4 and 40 eV, using synchrotron radiation, and are dominated by prominent bands associated with intravalence transitions. In contrast, the structure due to Rydberg excitations is weak, but series have been observed converging onto the or limits in pyrimidine and the or limits in pyrazine. A comparison between the photoabsorption spectrum of pyrazine-h4 and that for pyrazine-d4, together with calculated transition energies, has helped clarify the assignments of the 6ag→npb1u and npb2u Rydberg series. The vibrational progressions associated with these states have been assigned through analogy with those in the corresponding photoelectron band. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet--singlet valence transitions, and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. These theoretical results have allowed many of the experimentally observed bands to be assigned and provide a generally satisfactory description of the valence shell photoabsorption spectrum. Several of the prominent bands appearing above the ionization threshold can be correlated with predicted intense intravalence transitions.}, + Author = {M Stener and P Decleva and D M P Holland and D A Shaw}, + Date-Added = {2019-10-14 16:38:26 +0200}, + Date-Modified = {2019-10-14 16:39:17 +0200}, + Doi = {10.1088/0953-4075/44/7/075203}, + Journal = {J. Phys. B}, + Month = {mar}, + Number = {7}, + Pages = {075203}, + Publisher = {{IOP} Publishing}, + Title = {A Study of the Valence Shell Electronic States of Pyrimidine and Pyrazine by Photoabsorption Spectroscopy and Time-Dependent Density Functional Theory Calculations}, + Url = {https://doi.org/10.1088%2F0953-4075%2F44%2F7%2F075203}, + Volume = {44}, + Year = 2011, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-4075%2F44%2F7%2F075203}, + Bdsk-Url-2 = {https://doi.org/10.1088/0953-4075/44/7/075203}} + +@article{Oku90, + Abstract = {UV---IR fluorescence and phosphorescence dip spectroscopy have been applied for the observation of the second excited 1,3(n,Ï€*) states pyrazine in the vapor. The observed state energies agree very well with those of the ab initio calculation with DZCI.}, + Author = {Yasuo Okuzawa and Masaaki Fujii and Mitsuo Ito}, + Date-Added = {2019-10-14 16:28:43 +0200}, + Date-Modified = {2019-10-14 16:40:44 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(90)85374-L}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {341--346}, + Title = {Direct Observation of Second Excited $^{1,3} (n,\pi^\star)$ States of Pyrazine by UV-IR Double Resonance dip Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085374L}, + Volume = {171}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085374L}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(90)85374-L}} + +@article{Fis00, + Abstract = {The first singlet--singlet and singlet--triplet band systems of the absorption spectrum of pyridazine vapour are analysed using ab initio and vibronic coupling calculations. The lowest singlet--triplet absorption involves a comparatively unperturbed (π∗,n)3B1 state, and contrasts with the highly perturbed singlet--singlet spectrum. The major source of vibronic perturbation in the singlet--singlet absorption is attributed to coupling between near-resonant (π∗,n)1A2 and (π∗,n)1B1 states, with the former being slightly lower in energy. Many features of this complex and unusual spectrum, and its associated single vibronic level fluorescence spectrum, can be explained using a simple vibronic model. This provides experimental support for recent relaxed CASPT2 and EOM-CCSD calculations, but contrasts with earlier assignments of the spectrum. Theory and experiment suggest that the spacing between the lowest A2 and B1 states is larger in the triplet manifold, leading to a simpler spectrum.}, + Author = {Gad Fischer and Paul Wormell}, + Date-Added = {2019-10-08 09:37:52 +0200}, + Date-Modified = {2019-10-08 09:38:28 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(00)00137-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--20}, + Title = {Vibronic Analyses of the Lowest Singlet--Singlet and Singlet--Triplet Band Systems of Pyridazine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001373}, + Volume = {257}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001373}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00137-3}} + +@article{Lin16, + Abstract = {Electron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured toinvestigate electronic excitation in the energy range 3.5--10 eV. The applied wide range ofresidual electron energy and the scattering angle range from 10{\textdegree} to 180{\textdegree} enabled to differentiate betweenoptically-allowed and -forbidden transitions. These measurements have allowed verticalexcitation energies of the triplet excited states of pyridine to be determined andtentative assignments of these states to be proposed. Some of these states have not beenidentified in the previous works.}, + Author = {Linert, Ireneusz and Zubek, Mariusz}, + Date-Added = {2019-10-07 16:30:30 +0200}, + Date-Modified = {2019-10-07 16:30:52 +0200}, + Day = {05}, + Doi = {10.1140/epjd/e2016-60715-7}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Apr}, + Number = {4}, + Pages = {74}, + Title = {Electron Energy-Loss Spectroscopy of Excited States of the Pyridine Molecules}, + Url = {https://doi.org/10.1140/epjd/e2016-60715-7}, + Volume = {70}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2016-60715-7}} + +@article{Lin19, + Abstract = {Excitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states to be determined and tentative assignments for them to be obtained. Comparison of the available vertical excitation energies of the correlating triplet and singlet states of the diazine molecules, pyridazine, pyrimidine and pyrazine, allowed systematic trends in the energy shifts to be determined.}, + Author = {Ireneusz Linert and Mariusz Zubek}, + Date-Added = {2019-10-07 15:54:20 +0200}, + Date-Modified = {2019-10-07 16:27:06 +0200}, + Doi = {https://doi.org/10.1016/j.elspec.2019.04.003}, + Issn = {0368-2048}, + Journal = {J. Elec. Spect. Rel. Phen.}, + Keywords = {Electronic states, Pyridazine, Energy-loss, Excitation energy, Triplet states}, + Pages = {69--76}, + Title = {Electron Energy-loss Spectroscopy of Excited States of the Diazine Molecules: Pyridazine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0368204819300337}, + Volume = {233}, + Year = {2019}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxArLi4vLi4vLi4vLi4vRG93bmxvYWRzL1MwMDA5MjYxNDE1MDAwODU4LmJpYk8RAWQAAAAAAWQAAgAADE1hY2ludG9zaCBIRAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////xVTMDAwOTI2MTQxNTAwMDg1OC5iaWIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAAAAAAAAAAAAAAQAAgAACiBjdQAAAAAAAAAAAAAAAAAJRG93bmxvYWRzAAACAC0vOlVzZXJzOkRlbmlzOkRvd25sb2FkczpTMDAwOTI2MTQxNTAwMDg1OC5iaWIAAA4ALAAVAFMAMAAwADAAOQAyADYAMQA0ADEANQAwADAAMAA4ADUAOAAuAGIAaQBiAA8AGgAMAE0AYQBjAGkAbgB0AG8AcwBoACAASABEABIAK1VzZXJzL0RlbmlzL0Rvd25sb2Fkcy9TMDAwOTI2MTQxNTAwMDg1OC5iaWIAABMAAS8AABUAAgAM//8AAAAIAA0AGgAkAFIAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABug==}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0368204819300337}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.elspec.2019.04.003}} + +@article{Ful92, + Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.}, + Date-Added = {2019-10-07 15:30:34 +0200}, + Date-Modified = {2019-10-07 15:31:09 +0200}, + Doi = {10.1021/j100202a026}, + Eprint = {https://doi.org/10.1021/j100202a026}, + Journal = {J. Phys. Chem.}, + Number = {23}, + Pages = {9204--9212}, + Title = {Toward an Accurate Molecular Orbital Theory for Excited States: the Azabenzenes}, + Url = {https://doi.org/10.1021/j100202a026}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}} + +@article{Hod19, + Abstract = {Abstract Optical absorption and emission properties as well as fluorescence quenching via introduction of an additional unsaturated five-membered ring in some azaacenes are investigated computationally. It is shown that non-radiative decay via conical intersections or intersystem crossing is rather unlikely. Instead, the additional double bond alters the electronic structure of the first excited singlet state, turning it into a dark state with long lifetime and hence low fluorescence rate, that cannot be seen anymore with the naked eye.}, + Author = {Hodecker, Manuel and Ganschow, Michael and Abu-Odeh, Mahmud and Bunz, Uwe H. F. and Dreuw, Andreas}, + Date-Added = {2019-10-07 13:54:04 +0200}, + Date-Modified = {2019-10-07 13:54:08 +0200}, + Doi = {10.1002/cptc.201900135}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cptc.201900135}, + Journal = {ChemPhotoChem}, + Keywords = {computational photochemistry, conical intersections, fluorescence quenching, optical spectra, vibronic spectra}, + Number = {9}, + Pages = {755-762}, + Title = {Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five-Membered Rings}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900135}, + Volume = {3}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900135}, + Bdsk-Url-2 = {https://doi.org/10.1002/cptc.201900135}} + +@article{Jon17, + Author = {Jones,D. B. and Lim{\~a}o-Vieira,P. and Mendes,M. and Jones,N. C. and Hoffmann,S. V. and da Costa,R. F. and Varella,M. T. do N. and Bettega,M. H. F. and Blanco,F. and Garc{\'\i}a,G. and Ing{\'o}lfsson,O. and Lima,M. A. P. and Brunger,M. J.}, + Date-Added = {2019-10-05 16:48:22 +0200}, + Date-Modified = {2019-10-05 16:48:51 +0200}, + Doi = {10.1063/1.4982940}, + Eprint = {https://doi.org/10.1063/1.4982940}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184303}, + Title = {An Experimental and Theoretical Investigation into the Electronically Excited States of \emph{para}-Benzoquinone}, + Url = {https://doi.org/10.1063/1.4982940}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4982940}} + +@article{Cos18, + Author = {da Costa,R. F. and Ruivo,J. C. and Kossoski,F. and Varella,M. T. do N. and Bettega,M. H. F. and Jones,D. B. and Brunger,M. J. and Lima,M. A. P.}, + Date-Added = {2019-10-05 16:38:09 +0200}, + Date-Modified = {2019-10-05 16:38:39 +0200}, + Doi = {10.1063/1.5050622}, + Eprint = {https://doi.org/10.1063/1.5050622}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174308}, + Title = {An ab initio Investigation for Elastic and Electronically Inelastic Electron Scattering from \emph{para}-Nenzoquinone}, + Url = {https://doi.org/10.1063/1.5050622}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5050622}} + +@article{Pou99, + Author = {Pou-Am{\'e}rigo,Rosendo and Merch{\'a}n,Manuela and OrtıÌ,Enrique}, + Date-Added = {2019-10-05 16:21:01 +0200}, + Date-Modified = {2019-10-05 16:21:23 +0200}, + Doi = {10.1063/1.478918}, + Eprint = {https://doi.org/10.1063/1.478918}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9536--9546}, + Title = {Theoretical Study of the Electronic Spectrum of p-Benzoquinone}, + Url = {https://doi.org/10.1063/1.478918}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478918}} + +@article{Hon02, + Author = {Honda, Yasushi and Hada, Masahiko and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2019-10-05 16:16:30 +0200}, + Date-Modified = {2019-10-05 16:16:43 +0200}, + Doi = {10.1021/jp013166a}, + Eprint = {https://doi.org/10.1021/jp013166a}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3838--3849}, + Title = {Excited and Ionized States of p-Benzoquinone and Its Anion Radical:  SAC--CI Theoretical Study}, + Url = {https://doi.org/10.1021/jp013166a}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp013166a}} + +@article{Dev08, + Author = {Devarajan, Ajitha and Gaenko, Alexander V. and Khait, Yuri G. and Hoffmann, Mark R.}, + Date-Added = {2019-10-03 15:23:17 +0200}, + Date-Modified = {2019-10-03 15:23:30 +0200}, + Doi = {10.1021/jp077702w}, + Eprint = {https://doi.org/10.1021/jp077702w}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 18271567}, + Number = {12}, + Pages = {2677--2682}, + Title = {Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes}, + Url = {https://doi.org/10.1021/jp077702w}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp077702w}} + +@article{Noo00, + Author = {Nooijen, Marcel}, + Date-Added = {2019-10-03 14:44:51 +0200}, + Date-Modified = {2019-10-03 14:45:02 +0200}, + Doi = {10.1021/jp993983z}, + Eprint = {https://doi.org/10.1021/jp993983z}, + Journal = {J. Phys. Chem. A}, + Number = {19}, + Pages = {4553--4561}, + Title = {Electronic Excitation Spectrum of s-Tetrazine: An Extended-STEOM-CCSD Study}, + Url = {https://doi.org/10.1021/jp993983z}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}} + +@article{Pas18b, + Author = {Pastorczak, Ewa and Pernal, Katarzyna}, + Date-Added = {2019-10-03 14:43:20 +0200}, + Date-Modified = {2019-10-03 16:50:54 +0200}, + Doi = {10.1021/acs.jpclett.8b02391}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b02391}, + Journal = {J. Phys. Chem. Lett.}, + Number = {18}, + Pages = {5534--5538}, + Title = {Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions}, + Url = {https://doi.org/10.1021/acs.jpclett.8b02391}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02391}} + +@article{Hel19, + Author = {Helmich-Paris, Benjamin}, + Date-Added = {2019-10-03 14:41:29 +0200}, + Date-Modified = {2019-11-07 11:28:42 +0100}, + Doi = {10.1021/acs.jctc.9b00325}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b00325}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {4170--4179}, + Title = {Benchmarks for Electronically Excited States with CASSCF Methods}, + Url = {https://doi.org/10.1021/acs.jctc.9b00325}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00325}} + +@article{Joh76, + Author = {Johnson,Philip M.}, + Date-Added = {2019-10-03 13:39:59 +0200}, + Date-Modified = {2019-11-07 11:33:05 +0100}, + Doi = {10.1063/1.431983}, + Eprint = {https://doi.org/10.1063/1.431983}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4143--4148}, + Title = {The Multiphoton Ionization Spectrum of Benzene}, + Url = {https://doi.org/10.1063/1.431983}, + Volume = {64}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.431983}} + +@article{Fin00, + Author = {Finley,James P. and Witek,Henryk A.}, + Date-Added = {2019-10-03 13:38:42 +0200}, + Date-Modified = {2019-10-03 13:39:16 +0200}, + Doi = {10.1063/1.480947}, + Eprint = {https://doi.org/10.1063/1.480947}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {3958--3963}, + Title = {Diagrammatic Complete Active Space Perturbation Theory: Calculations on Benzene, N$_2$, and LiF}, + Url = {https://doi.org/10.1063/1.480947}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480947}} + +@article{Joh83, + Abstract = {A new 1E2u 3px,y Rydberg state is found in the three-photon spectrum of benzene at 56080 cm--1 near the previously known 1A2u state. The vibronic structure of these states is found to be intertwined and in e2g, vibration previously assigned to the 1A2u state is suggested to belong to 1E2u. This vibration is of such a frequency in both states as to indicate a considerable amount of valence character due to mixing with the nearby 1E1u valence state.}, + Author = {P.M. Johnson and G.M. Korenowski}, + Date-Added = {2019-10-03 13:35:48 +0200}, + Date-Modified = {2019-10-03 13:36:27 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(83)87182-6}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {53--56}, + Title = {The Discovery of a $3p$ Rydberg State in Benzene by Three-Photon Resonant Multiphoton Ionization Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483871826}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483871826}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87182-6}} + +@article{Lor95b, + Abstract = {The valence excited states and the 3s, 3p, and 3d (united atom) Rydberg states of benzene and phenol have been obtained by the CASPT2 method, which computes a second-order perturbation correction to complete active space self-consistent field (CASSCF) energies. All non-zero dipole oscillator strengths are also computed, at the CASSCF level. For benzene, 16 singlet and 16 triplet states with excitation energies up to ca. 7.86 eV (63 400 cm--1) are obtained. Of these, 12 singlet and three triplet energies are experimentally known well enough to allow meaningful comparison. The average error is around 0.1 eV. The highest of these singlet states (21 E2g) is the highest valence $\pi$$\pi$* state predicted by elementary $\pi$-electron theory. Its energy is then considerably lower than has been suggested from laser flash experiments, but in perfect agreement with a reinterpretation of that experiment. For phenol, 27 singlet states are obtained, in the range 4.53--7.84 eV (63 300 cm--1). Only the lowest has a well-known experimental energy, which agrees with the computed result within 0.03 eV. The ionization energy is in error by 0.05 eV.}, + Author = {Lorentzon, Johan and Malmqvist, Per-{\AA}ke and F{\"u}lscher, Markus and Roos, Bj{\"o}rn O.}, + Date-Added = {2019-10-03 13:25:10 +0200}, + Date-Modified = {2019-10-03 13:25:39 +0200}, + Day = {01}, + Doi = {10.1007/BF01113865}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Apr}, + Number = {1}, + Pages = {91--108}, + Title = {A CASPT2 Study of the Valence and Lowest Rydberg Electronic States of Benzene and Phenol}, + Url = {https://doi.org/10.1007/BF01113865}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01113865}} + +@article{Kle02, + Abstract = {Abstract During the past decade the one-center mean-field approximation has proven to be a very appropriate framework for the accurate description of spin-orbit effects at the correlated all-electron level. Here, a new efficient code, SPOCK, is introduced that calculates spin-orbit matrix elements in the one-center mean-field approximation for multireference CI wave functions. For the first time, the computation of spin-dependent interactions within a Kohn-Sham orbital based CI (DFT/MRCI) scheme1 is made possible. The latter approach is suitable for large scale systems with up to 100--200 valence electrons. Test calculations are performed on well-known diatomic molecules and the thiocarbonyl pyranthione. Spin-orbit matrix elements show good agreement with their Hartree-Fock orbital based counterparts but are obtained at considerably lower expense, thus demonstrating the power of the method. As an application singlet-triplet couplings in thiophene are investigated that are important for the photophysics and photochemistry. Spin-orbit matrix elements between all Ï€ → Ï€* excited states are found to be small. Considerably larger spin-orbit matrix elements are observed only for cases in which Ï€ → σ* excited configurations are involved. {\copyright} 2002 Wiley Periodicals, Inc. J Comput Chem 23: 824--833, 2002}, + Author = {Kleinschmidt, Martin and Tatchen, J{\"o}rg and Marian, Christel M.}, + Date-Added = {2019-10-03 11:24:07 +0200}, + Date-Modified = {2019-10-03 11:24:37 +0200}, + Doi = {10.1002/jcc.10064}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.10064}, + Journal = {J. Comput. Chem.}, + Keywords = {spin-orbit coupling, multireference configuration interaction, Kohn-Sham orbitals, program development, thiophene}, + Number = {8}, + Pages = {824--833}, + Title = {Spin-Orbit Coupling of DFT/MRCI Wavefunctions: Method, Test Calculations, and Application to Thiophene}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.10064}, + Volume = {23}, + Year = {2002}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.10064}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.10064}} + +@article{Chr98c, + Author = {Christiansen, Ove and J{\o}rgensen, Poul}, + Date-Added = {2019-10-03 08:48:23 +0200}, + Date-Modified = {2019-10-03 08:48:33 +0200}, + Doi = {10.1021/ja973437o}, + Eprint = {https://doi.org/10.1021/ja973437o}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {3423--3430}, + Title = {The Electronic Spectrum of Furan}, + Url = {https://doi.org/10.1021/ja973437o}, + Volume = {120}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja973437o}} + +@article{Pal03b, + Author = {Michael H. Palmer and Philip J. Wilson}, + Date-Added = {2019-10-02 21:57:32 +0200}, + Date-Modified = {2019-10-02 22:51:54 +0200}, + Doi = {10.1080/0026897031000108050}, + Eprint = {https://doi.org/10.1080/0026897031000108050}, + Journal = {Mol. Phys.}, + Number = {15}, + Pages = {2391--2408}, + Publisher = {Taylor & Francis}, + Title = {The Singlet Electronic States of Pyrrole: a Theoretical Study by Both ab initio Multi-Reference Configuration Interaction Methods and Time-Dependent Density Functional Theory and a Reconsideration of the Experimental VUV Spectral Data}, + Url = {https://doi.org/10.1080/0026897031000108050}, + Volume = {101}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1080/0026897031000108050}} + +@article{Pal98, + Abstract = {A reinvestigation and extension of the observed VUV and EEL spectrum of pyrrole has been carried out, and the spectra assigned by means of high level multi-reference multi-root CI studies. A similar reasssessment of the UV-photoelectron spectrum leads to the conclusion that our previous assignment of IP3 to ionisation of the inner Ï€-level (1b1) is correct and that most other assignments to ionisation of a σ-electron are incorrect. This is supported by the calculation of a wide range of Rydberg states derived from the five least bound orbitals, in the IP order: 1a2--1 < 2b1--1 < 1b1--1 < 9a1--1 < 6b2--1 < 5b2--1 < 8a1--1 < 7a1--1 < 4b2--1. It is concluded that each of the two strong absorption bands centred around 6 and 7.5 eV respectively owe their intensity to excitation of two 1ππ∗ states of symmetry 1A1 and 1B2. The range of calculated valence states of ππ∗-type has been extended to include those from 1b1.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest}, + Date-Added = {2019-10-02 21:46:40 +0200}, + Date-Modified = {2019-10-02 22:49:38 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(98)00285-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {179--199}, + Title = {The Electronic States of Pyrrole Studied by Optical (VUV) Absorption, Near-Threshold Electron Energy-Loss (EEL) Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010498002857}, + Volume = {238}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010498002857}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(98)00285-7}} + +@article{Nev14, + Author = {Neville,S. P. and Worth,G. A.}, + Date-Added = {2019-10-02 21:40:39 +0200}, + Date-Modified = {2019-10-02 22:52:25 +0200}, + Doi = {10.1063/1.4861223}, + Eprint = {https://doi.org/10.1063/1.4861223}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034317}, + Title = {A Reinterpretation of the Electronic Spectrum of Pyrrole: A Quantum Dynamics Study}, + Url = {https://doi.org/10.1063/1.4861223}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4861223}} + +@article{Hei19, + Abstract = {The photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2). Excitation at 200 nm into a high density of states region gives rise to ultrafast deactivation via internal conversion. The primary dissociation channel was found to be NH hydrogen abstraction, resulting in pyrrolyl radical formation. The associated time constant for hydrogen dissociation was determined to be 64 $\pm$ 13 fs, in good agreement with the experimental value of 52 $\pm$ 12 fs (Roberts et al., 2013). A total kinetic energy spectrum was also computed, that is in qualitative agreement with experiment. Radiationless decay via the ring-puckering crossing seam was identified as a minor deactivation channel.}, + Author = {Moritz Heindl and Leticia Gonz{\'a}lez}, + Date-Added = {2019-10-02 21:33:08 +0200}, + Date-Modified = {2019-10-02 22:52:45 +0200}, + Doi = {https://doi.org/10.1016/j.comptc.2019.03.012}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Pyrrole, Non-adiabatic dynamics, SHARC, CASPT2}, + Pages = {38--46}, + Title = {A XMS-CASPT2 non-Adiabatic Dynamics Study on Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X19300738}, + Volume = {1155}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X19300738}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.comptc.2019.03.012}} + +@article{Dev06, + Author = {Devine,Adam L. and Cronin,Br{\'\i}d and Nix,Michael G. D. and Ashfold,Michael N. R.}, + Date-Added = {2019-10-02 20:41:52 +0200}, + Date-Modified = {2019-10-02 22:48:35 +0200}, + Doi = {10.1063/1.2364504}, + Eprint = {https://doi.org/10.1063/1.2364504}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184302}, + Title = {High Resolution Photofragment Translational Spectroscopy Studies of the near Ultraviolet Photolysis of Imidazole}, + Url = {https://doi.org/10.1063/1.2364504}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2364504}} + +@article{Tro97b, + Abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest Ï€-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other Ï€-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.}, + Author = {A.B. Trofimov and J. Schirmer}, + Date-Added = {2019-10-02 17:51:29 +0200}, + Date-Modified = {2019-10-02 22:45:10 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00256-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {175--190}, + Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565}, + Volume = {224}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}} + +@article{Tro97, + Abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three Ï€-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.}, + Author = {A.B. Trofimov and J. Schirmer}, + Date-Added = {2019-10-02 17:50:55 +0200}, + Date-Modified = {2019-10-02 22:45:04 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00303-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {153--170}, + Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00303-5}} + +@article{Wan00b, + Author = {Wan,Jian and Ehara,Masahiro and Hada,Masahiko and Nakatsuji,Hiroshi}, + Date-Added = {2019-10-02 17:45:18 +0200}, + Date-Modified = {2019-10-02 22:41:21 +0200}, + Doi = {10.1063/1.1290004}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1290004}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5245--5252}, + Title = {Electronic Excitation and Ionization Spectra of Cyclopentadiene: Revisit by the Symmetry-Adapted Cluster--Configuration Interaction Method}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1290004}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1290004}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1290004}} + +@article{Nak96, + Author = {Nakano,Haruyuki and Tsuneda,Takao and Hashimoto,Tomohiro and Hirao,Kimihiko}, + Date-Added = {2019-10-02 17:41:31 +0200}, + Date-Modified = {2019-10-02 22:42:46 +0200}, + Doi = {10.1063/1.470926}, + Eprint = {https://doi.org/10.1063/1.470926}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2312--2320}, + Title = {Theoretical Study of the Excitation Spectra of Fiveâ€Membered Ring Compounds: Cyclopentadiene, Furan, and Pyrrole}, + Url = {https://doi.org/10.1063/1.470926}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.470926}} + +@article{Gro03, + Author = {Gromov,E. V. and Trofimov,A. B. and Vitkovskaya,N. M. and Schirmer,J. and K{\"o}ppel,H.}, + Date-Added = {2019-10-02 17:15:38 +0200}, + Date-Modified = {2019-10-02 22:46:31 +0200}, + Doi = {10.1063/1.1578051}, + Eprint = {https://doi.org/10.1063/1.1578051}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {737--753}, + Title = {Theoretical Study of the Low-Lying Excited Singlet States of Furan}, + Url = {https://doi.org/10.1063/1.1578051}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1578051}} + +@article{Lor95, + Abstract = {The electronic excitation spectra of pyridine and phosphabenzene have been studied using theoretical methods. The electronic states are described by wave functions derived from second-order perturbation theory based on multiconfigurational reference functions. The study includes singlet and triplet valences excited states as well as a number of Rydberg states. For both molecules the transition energies to the two lowest $\pi$ {\textrightarrow} $\pi$* excited singlet states are known from experiment and reproduced with an accuracy of 0.15 eV or better, while then {\textrightarrow} $\pi$* transition energies are predicted with a somewhat uncertain error of about 0.2 eV. The calculations suggest the lowestn {\textrightarrow} $\pi$* transition detected experimentally in pyridine corresponds to an adiabatic transition. 43 electronic states have been determined in each of the molecules.}, + Author = {Lorentzon, J. and F{\"u}lscher, M. P. and Roos, B. O.}, + Date-Added = {2019-09-28 07:49:08 +0200}, + Date-Modified = {2019-09-28 07:49:32 +0200}, + Day = {01}, + Doi = {10.1007/BF01134214}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Aug}, + Number = {2}, + Pages = {67--81}, + Title = {A Theoretical Study of the Electronic Spectra of Pyridine and Phosphabenzene}, + Url = {https://doi.org/10.1007/BF01134214}, + Volume = {92}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01134214}} + +@article{Wan01b, + Author = {Wan,Jian and Hada,Masahiko and Ehara,Masahiro and Nakatsuji,Hiroshi}, + Date-Added = {2019-09-28 07:37:33 +0200}, + Date-Modified = {2019-09-28 07:38:04 +0200}, + Doi = {10.1063/1.1351880}, + Eprint = {https://doi.org/10.1063/1.1351880}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5117--5123}, + Title = {Electronic Excitation and Ionization Spectra of Azabenzenes: Pyridine Revisited by the Symmetry-Adapted Cluster Configuration Interaction Method}, + Url = {https://doi.org/10.1063/1.1351880}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1351880}} + +@article{Lin15, + Abstract = {The electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15meV to 10eV and in the scattering angle range 0--180$\,^{\circ}$. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the triplet states were determined. The presently observed triplet states were tentatively assigned.}, + Author = {Ireneusz Linert and Mariusz Zubek}, + Date-Added = {2019-09-23 16:23:44 +0200}, + Date-Modified = {2019-11-07 11:35:09 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2015.02.005}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {1--5}, + Title = {A Study of the Electronic States of Pyrimidine by Electron Energy Loss Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261415000858}, + Volume = {624}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261415000858}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2015.02.005}} + +@article{Mal92, + Abstract = {Ab initio calculations of a number of singlet electronic states of pyrimidine are presented. In addition to the ground 1A1 state, ten valence excited states were studied: three 1A1 and three 1B2 states, which are ππ* excited states, and two 1B1 and two 1A2 states, which are nÏ€* excited. Rydberg states were encountered, but since these were irrelevant to the present study, the basis set employed was not designed to describe these states well, and their energy relative to the valence states will be incorrect. Such spurious states may perturb the valence states by accidental near-degeneracy, and care was taken to effectively remove them to prevent such perturbation. The calculation were performed by the CASSCF and MRCI methods, using a modest basis set (C, N: 3s3p1d; H: 2s; 116 basis functions) of ANO type. Energies, dipole and quadrupole moments, transition moments, and oscillator strengths are reported. All calculations were made using the experimental equilibrium geometry, and all excitation data are therefore vertical. The MRCI excitation energies, corrected for unlinked clusters, give results in good agreement with known experimental data. The error in the computed excitation energy is in no case larger than 0.4 eV. In some cases, alternative assignments of experimental energies are indicated.}, + Author = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Markus P. F{\"u}lscher and Alistair P. Rendell}, + Date-Added = {2019-09-23 16:20:30 +0200}, + Date-Modified = {2019-09-23 16:20:43 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(92)85012-J}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {359--367}, + Title = {An ab initio quantum chemical study of vertically excited singlet states of pyrimidine}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049285012J}, + Volume = {162}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049285012J}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(92)85012-J}} + +@article{Pal90, + Abstract = {The electronic states of pyrimidine have been investigated by VUV absorption and near-threshold electron energy-loss spectroscopy, together with ab initio multi-reference configuration interaction calculations. This approach has allowed the experimental assignment of all the low-lying valence-excited nÏ€* and ππ* singlet states. In contrast to ππ* excitations, some of which are difficult to compute within 0.5 eV, the nÏ€* states are more accurately calculated, as are the lowest Rydberg excited states. The experimental identification of many low-lying Rydberg states is not yet possible. The UV-photoelectron spectral assignments by large-scale CI are similar to earlier Green's function results, except for the inner Ï€ level (1b1) ionisation; many shake-up states are computed below 17 eV and it is clear that the TDA method, with the same basis set, leads to a much later onset.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest and Andrew Hopkirk}, + Date-Added = {2019-09-23 13:15:33 +0200}, + Date-Modified = {2019-11-07 11:34:46 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(90)85017-Q}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {19--33}, + Title = {The Electronic States of the Azines. iii. Pyrimidine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049085017Q}, + Volume = {147}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049085017Q}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(90)85017-Q}} + +@article{Ohr01, + Abstract = {Coupled cluster (CC) response theory is used to study the excited singlet states of pyrimidine. Both valence excitations (Ï€ → Ï€* and Ï€ → Ï€*) and excitations to the lowest = 3{,} 4 Rydberg states are calculated. The dependency of vertical excitation energies on several factors are investigated{,} such as (i) the effect of different molecular geometries on the vertical excitation energies; (ii) the dependency of the predictions on various features of the basis set (diffuseness{,} cardinal number in the correlation consistent series{,} inclusion of molecule centered functions and the position of such); and (iii) the level of electron correlation model (studied by a hierarchy of CC methods: CCS{,} CC2{,} CCSD and triple corrected CCSD by means of CCSDR(3)). Geometrical relaxation and zero-point vibrational motion in the excited states are accounted for by explicit calculations for the valence states and indirectly through studying ionized states for the Rydberg states. Best estimates of vertical and 0-0 transition energies are given and compared to previous calculations and experiments. Excellent agreement with available experimental 0-0 energies is obtained. For the lowest excited state we question a structure recently derived from experimental data{,} and argue that reasonable agreement with experiment is obtained with our structure.}, + Author = {{\"O}hrn, Anders and Christiansen, Ove}, + Date-Added = {2019-09-23 13:03:47 +0200}, + Date-Modified = {2019-11-07 11:33:58 +0100}, + Doi = {10.1039/B007949I}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {730--740}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Excitation Energies of Pyrimidine Studied using Coupled Cluster Response Theory}, + Url = {http://dx.doi.org/10.1039/B007949I}, + Volume = {3}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B007949I}} + +@article{Sce19, + Abstract = {Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very successfully to ground state properties but still remain generally less effective than other non-stochastic methods for electronically excited states. Nonetheless, we have recently reported accurate excitation energies for small organic molecules at the fixed-node diffusion Monte Carlo (FN-DMC) within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using the selected configuration interaction (sCI) algorithm known as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively). Albeit highly accurate, these all-electron calculations are computationally expensive due to the presence of core electrons. One very popular approach to remove these chemically-inert electrons from the QMC simulation is to introduce pseudopotentials (also known as effective core potentials). Taking the water molecule as an example, we investigate the influence of Burkatzki-Filippi-Dolg (BFD) pseudopotentials and their associated basis sets on vertical excitation energies obtained with sCI and FN-DMC methods. Although these pseudopotentials are known to be relatively safe for ground state properties, we evidence that special care may be required if one strives for highly accurate vertical transition energies. Indeed, comparing all-electron and valence-only calculations, we show that using pseudopotentials with the associated basis sets can induce differences of the order of 0.05 eV on the excitation energies. Fortunately, a reasonable estimate of this shift can be estimated at the sCI level.}, + Author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c c}ois Loos}, + Date-Added = {2019-09-07 12:10:14 +0200}, + Date-Modified = {2019-09-07 12:10:35 +0200}, + Doi = {https://doi.org/10.1016/j.rechem.2019.100002}, + Issn = {2211-7156}, + Journal = {Res. Chem.}, + Keywords = {Quantum Monte Carlo, Fixed-node error, Excited states, Pseudopotential, Effective core potential}, + Pages = {100002}, + Title = {Influence of Pseudopotentials on Excitation Energies from Selected Configuration Interaction and Diffusion Monte Carlo}, + Url = {http://www.sciencedirect.com/science/article/pii/S2211715619300025}, + Volume = {1}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2211715619300025}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.rechem.2019.100002}} + +@article{Gar19, + Annote = {doi: 10.1021/acs.jctc.9b00176}, + Author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'e}, Anthony and Paquier, Julien and Pradines, Barth{\'e}l{\'e}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'e}goire and Malrieu, Jean-Paul and V{\'e}ril, Micka{\"e}l and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois and Giner, Emmanuel and Scemama, Anthony}, + Booktitle = {Journal of Chemical Theory and Computation}, + Da = {2019/06/11}, + Date = {2019/06/11}, + Date-Added = {2019-09-07 12:08:27 +0200}, + Date-Modified = {2019-09-07 12:08:38 +0200}, + Doi = {10.1021/acs.jctc.9b00176}, + Isbn = {1549-9618}, + Journal = {J. Chem. Theory Comput.}, + Journal1 = {J. Chem. Theory Comput.}, + M3 = {doi: 10.1021/acs.jctc.9b00176}, + Month = {06}, + Number = {6}, + Pages = {3591--3609}, + Publisher = {American Chemical Society}, + Title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.jctc.9b00176}, + Volume = {15}, + Year = {2019}, + Year1 = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} + +@article{Con13b, + Abstract = {Benzo- and azino-fused bis(1,2,3-dithiazoles) were investigated computationally using density functional theory (DFT) in an attempt to relate structure to ground state multiplicity preference. Structural changes on the central arene by substitution with electron donating (EDG) and electron withdrawing groups (EWG) or replacement of the central arene by pyridino or pyrazino rings, were studied by optimizing the structures as singlet and triplet ground states. The aromaticity of each ring was probed using nucleus independent chemical shift (NICS) calculations. Molecular orbital analysis identified the substituent effects on the energy of the frontier orbitals. Calculations show that the ground state multiplicity can be effectively controlled with strategic substitutions. EWG directly attached on the negative cyanine of the central arene stabilize zwitterionic singlet states whereas EDG attached at the same position favor a triplet ground state. NICS calculations indicate that the central arenes sacrifice their aromaticity and become non-aromatic for molecules with zwitterionic ground states as an effective way to avoid their overall 4n Ï€ antiaromaticity.}, + Author = {Christos P. Constantinides and Theodosia A. Ioannou and Panayiotis A. Koutentis}, + Date-Added = {2019-08-26 15:04:09 +0200}, + Date-Modified = {2019-08-26 15:05:51 +0200}, + Doi = {https://doi.org/10.1016/j.poly.2013.03.054}, + Issn = {0277-5387}, + Journal = {Polyhedron}, + Pages = {172--180}, + Title = {Manipulating the singlet--triplet energy gaps of arene-fused bis(1,2,3-dithiazoles): A computational study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0277538713002647}, + Volume = {64}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0277538713002647}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.poly.2013.03.054}} + +@inbook{Con04, + Author = {Constantinides, Christos P. and Koutentis, Panayiotis A.}, + Date-Added = {2019-08-26 14:53:11 +0200}, + Date-Modified = {2019-08-26 14:55:14 +0200}, + Publisher = {University of Wollongong}, + Series = {Proceedings of the International Conference on the Science and Technology of Synthetic Metals (ICSM 2004)}, + Title = {Effects of substitution on the ground-state multiplicities of zwitterionic polyazaacenes: A DFT study combined with broken symmetry approach}, + Year = {2004}} + +@article{Wan04c, + Author = {Wanko,M. and Garavelli,M. and Bernardi,F. and Niehaus,T. A. and Frauenheim,T. and Elstner,M.}, + Date-Added = {2019-08-23 09:39:15 +0200}, + Date-Modified = {2019-08-23 18:11:56 +0200}, + Doi = {10.1063/1.1635798}, + Eprint = {https://doi.org/10.1063/1.1635798}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1674--1692}, + Title = {A Global Investigation of Excited State Surfaces Within Time-Dependent Density-Functional Response Theory}, + Url = {https://doi.org/10.1063/1.1635798}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1635798}} + +@article{Bun13, + Abstract = {Abstract Azaacenes have been known for a very long time, either as N,N′-dihydro compounds or in their oxidized form as 4 n+2Ï€ systems, but only recently have processable and charcterizable derivatives been sought. In the last three years synthetic routes to large N-heteroacenes have been developed. In particular, the Pd-catalyzed coupling of aromatic diamines with activated aromatic dihalogenides has enabled simple access to numerous new azaacenes. Since 2010, azapentacene and stabile oligoazahexacene have been synthesized, as well as a symmetrical tetraazapentacene, which acts as an excellent electron-transport material for thin-film transistors.}, + Author = {Bunz, Uwe H. F. and Engelhart, Jens U. and Lindner, Benjamin D. and Schaffroth, Manuel}, + Date-Added = {2019-08-20 20:57:54 +0200}, + Date-Modified = {2019-08-20 20:58:07 +0200}, + Doi = {10.1002/anie.201209479}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201209479}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {acenes, electron-transport materials, heteroacenes, polycyclic heteroarenes, nitrogen heterocycles}, + Number = {14}, + Pages = {3810--3821}, + Title = {Large N-Heteroacenes: New Tricks for Very Old Dogs?}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201209479}, + Volume = {52}, + Year = {2013}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201209479}, + Bdsk-Url-2 = {https://doi.org/10.1002/anie.201209479}} + +@article{Lia10, + Author = {Liang, Zhixiong and Tang, Qin and Liu, Jing and Li, Jinhua and Yan, Feng and Miao, Qian}, + Date-Added = {2019-08-20 20:55:59 +0200}, + Date-Modified = {2019-08-20 20:56:13 +0200}, + Doi = {10.1021/cm102681p}, + Eprint = {https://doi.org/10.1021/cm102681p}, + Journal = {Chem. Mater.}, + Number = {23}, + Pages = {6438--6443}, + Title = {N-Type Organic Semiconductors Based on Ï€-Deficient Pentacenequinones: Synthesis, Electronic Structures, Molecular Packing, and Thin Film Transistors}, + Url = {https://doi.org/10.1021/cm102681p}, + Volume = {22}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/cm102681p}} + +@article{Win07b, + Author = {Winkler, Michael and Houk, K. N.}, + Date-Added = {2019-08-20 20:53:22 +0200}, + Date-Modified = {2019-08-20 20:53:41 +0200}, + Doi = {10.1021/ja067087u}, + Eprint = {https://doi.org/10.1021/ja067087u}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 17249669}, + Number = {6}, + Pages = {1805--1815}, + Title = {Nitrogen-Rich Oligoacenes:  Candidates for n-Channel Organic Semiconductors}, + Url = {https://doi.org/10.1021/ja067087u}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja067087u}} + +@article{Lel14, + Author = {Lelaidier, Tony and Leoni, Thomas and Arumugam, Pandurangan and Ranguis, Alain and Becker, Conrad and Siri, Olivier}, + Date-Added = {2019-08-20 20:52:03 +0200}, + Date-Modified = {2019-08-20 20:52:12 +0200}, + Doi = {10.1021/la404214u}, + Eprint = {https://doi.org/10.1021/la404214u}, + Journal = {Langmuir}, + Note = {PMID: 24802168}, + Number = {20}, + Pages = {5700--5704}, + Title = {Highly Ordered Molecular Films on Au(111): The N-Heteroacene Approach}, + Url = {https://doi.org/10.1021/la404214u}, + Volume = {30}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/la404214u}} + +@article{Tho18, + Author = {Thomas, Anthony and Malone, Walter and Leoni, Thomas and Ranguis, Alain and Chen, Zhongrui and Siri, Olivier and Kara, Abdelkader and Zeppenfeld, Peter and Becker, Conrad}, + Date-Added = {2019-08-20 20:50:26 +0200}, + Date-Modified = {2019-08-20 20:50:40 +0200}, + Doi = {10.1021/acs.jpcc.8b01336}, + Eprint = {https://doi.org/10.1021/acs.jpcc.8b01336}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {10828--10834}, + Title = {Growth of Dihydrotetraazapentacene Layers on Cu(110)}, + Url = {https://doi.org/10.1021/acs.jpcc.8b01336}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.8b01336}} + +@article{Kol18, + Author = {Kollmann, Bernd and Chen, Zhongrui and L{\"u}ftner, Daniel and Siri, Olivier and Puschnig, Peter}, + Date-Added = {2019-08-20 20:49:32 +0200}, + Date-Modified = {2019-08-20 20:49:43 +0200}, + Doi = {10.1021/acs.jpcc.8b00985}, + Eprint = {https://doi.org/10.1021/acs.jpcc.8b00985}, + Journal = {J. Phys. Chem. C}, + Number = {11}, + Pages = {6475--6482}, + Title = {Synthesis and Combined Experimental and Theoretical Characterization of Dihydro-tetraaza-acenes}, + Url = {https://doi.org/10.1021/acs.jpcc.8b00985}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.8b00985}} + +@article{Liu10b, + Author = {Liu, Yi-Yang and Song, Cheng-Li and Zeng, Wei-Jing and Zhou, Kai-Ge and Shi, Zi-Fa and Ma, Chong-Bo and Yang, Feng and Zhang, Hao-Li and Gong, Xiong}, + Date-Added = {2019-08-20 20:48:21 +0200}, + Date-Modified = {2019-08-20 20:48:32 +0200}, + Doi = {10.1021/ja107046s}, + Eprint = {https://doi.org/10.1021/ja107046s}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 20979424}, + Number = {46}, + Pages = {16349--16351}, + Title = {High and Balanced Hole and Electron Mobilities from Ambipolar Thin-Film Transistors Based on Nitrogen-Containing Oligoacences}, + Url = {https://doi.org/10.1021/ja107046s}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja107046s}} + +@article{Wen09, + Author = {Weng, Shou-Zheng and Shukla, Paritosh and Kuo, Ming-Yu and Chang, Yu-Chang and Sheu, Hwo-Shuenn and Chao, Ito and Tao, Yu-Tai}, + Date-Added = {2019-08-20 20:46:57 +0200}, + Date-Modified = {2019-08-20 20:47:11 +0200}, + Doi = {10.1021/am9004418}, + Eprint = {https://doi.org/10.1021/am9004418}, + Journal = {ACS App. Mat. Int.}, + Note = {PMID: 20355835}, + Number = {9}, + Pages = {2071--2079}, + Title = {Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility}, + Url = {https://doi.org/10.1021/am9004418}, + Volume = {1}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/am9004418}} + +@book{Wol09, + Date-Added = {2019-08-20 20:43:03 +0200}, + Date-Modified = {2019-08-20 20:44:01 +0200}, + Editor = {W\"oll, C.}, + Publisher = {Wiley-VCH}, + Title = {Physical and Chemical Aspects of Organic Electronics: From Fundamentals to Functioning Devices}, + Year = {2009}} + +@book{Kla06, + Date-Added = {2019-08-20 20:40:36 +0200}, + Date-Modified = {2019-08-20 20:41:23 +0200}, + Editor = {Klauk, H.}, + Publisher = {WILEY-VCH Verlag GmbH}, + Title = {Organic Electronics: Materials, Manufacturing and Applications}, + Year = {2006}} + +@article{Bur02, + Abstract = {Excited states of furan and pyrrole were studied by time-dependent density functional theory. The effect of basis set and density functional on the vertical excitation energies was investigated. Energy gradients and dipole moments were evaluated analytically. Stationary points on the lowest excited states were determined. Harmonic frequencies and (v′=0â†v=0) excitation energies were evaluated. Many of the results agree well with the experimental values available as well as most recent theoretical ab initio values, but there remain discrepancies in the valence states. The dipole moments of many excited states show a large variation with the basis set and functional; this is due to the fact that the states have an extremely large polarisability.}, + Author = {Rudolf Burcl and Roger D. Amos and Nicholas C. Handy}, + Date-Added = {2019-08-19 13:44:26 +0200}, + Date-Modified = {2019-08-19 13:45:14 +0200}, + Doi = {https://doi.org/10.1016/S0009-2614(02)00122-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {8--18}, + Title = {Study of Excited States of Furan and Pyrrole by Time-Dependent Density Functional Theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Volume = {355}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(02)00122-7}} + +@article{Eha05, + Author = {Ehara,Masahiro and Ohtsuka,Yuhki and Nakatsuji,Hiroshi and Takahashi,Masahiko and Udagawa,Yasuo}, + Date-Added = {2019-08-19 13:41:38 +0200}, + Date-Modified = {2019-08-19 13:42:31 +0200}, + Doi = {10.1063/1.1929730}, + Eprint = {https://doi.org/10.1063/1.1929730}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234319}, + Title = {Theoretical Fine Spectroscopy with Symmetry-Adapted-Cluster Configuration-Interaction Method: Outer- and Inner-Valence Ionization Spectra of Furan, Pyrrole, and Thiophene}, + Url = {https://doi.org/10.1063/1.1929730}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1929730}} + +@article{Pas06c, + Abstract = {The vertical electronic spectrum of pyrrole is investigated by means of second and third order n-electron valence state perturbation theory. The three 1A1-, 1B2+ and 1A1+π→π∗ valence states, as well as the 3s, 3p and 3d Ï€- and σ-type Rydberg states, are considered. Particular attention is paid to the description of the valence states, where different active spaces of increasing size are used to improve the zero order wave function. For the Rydberg states and the covalent valence state (1A1-), the perturbative results show a coherent trend and are in accordance with those of the previous high-level studies. For the two ionic valence states (1B2+ and 1A1+), rather large active spaces are required to get satisfactory results.}, + Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia}, + Date-Added = {2019-08-19 13:34:21 +0200}, + Date-Modified = {2019-08-19 13:35:03 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2006.03.011}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {522--528}, + Title = {The Vertical Electronic Spectrum of Pyrrole: A second and Third Order $n$-Electron Valence State Perturbation Theory Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261406003411}, + Volume = {422}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406003411}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.03.011}} + +@article{Pas06b, + Abstract = {The vertical electronic spectrum of furan is investigated by second and third-order multireference perturbation theory (NEVPT). The excitation energies of the three lowest-energy valence states, as well as the 3l Rydberg states are reported. The effects of the size of the active space and the valence--Rydberg mixing are discussed. The application of the quasi-degenerate NEVPT approach has proved to be necessary in order to handle the consistent valence--Rydberg interactions occurring for the two 1A1+and1B2+ valence states. For the three valence states and the low-lying Rydberg states, the computed excitation energies agree with those computed in the more recent high-level theoretical studies.}, + Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia}, + Date-Added = {2019-08-19 13:26:38 +0200}, + Date-Modified = {2019-08-19 13:27:46 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2006.06.009}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {445--451}, + Title = {An Application of Second and Third-Order $n$-Electron Valence State Perturbation Theory to the Calculation of the Vertical Electronic Spectrum of Furan}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140600827X}, + Volume = {426}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140600827X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.06.009}} + +@article{Var82, + Abstract = {High resolution and temperature dependence measurements have been recorded for the lowest energy u.v transition of thiophen. Based on the new observations of the hot bands the vibronic fine structure has been reassigned. The new assignment can be fitted well to the spectra of deuteriated derivatives. The first band system of the u.v. spectrum is assigned to the () transition. This conclusion is supported by a comparison of the ionization potentials and transition energies of some five-membered heterocycles.}, + Author = {Vars{\'a}nyi, Gy{\"o}rgy and Nyul{\'a}szi, L{\'a}szl{\'o} and Veszpr{\'e}mi, Tam{\'a}s and Narisawa, Takatoshi}, + Date-Added = {2019-08-02 17:43:48 +0200}, + Date-Modified = {2019-08-02 17:44:09 +0200}, + Doi = {10.1039/P29820000761}, + Issue = {7}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 2}, + Pages = {761--765}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vibronic Analysis and Symmetry of the Lowest Energy Ultraviolet Transition of Thiophen}, + Url = {http://dx.doi.org/10.1039/P29820000761}, + Year = {1982}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P29820000761}} + +@article{DiL72, + Abstract = {The electronic absorption spectra of thiophen and of some deuterated thiophens have been studied in the range 2500--1400 {\AA}. Three electronic transitions{,} with origins at 41 595{,} 48 330 and 53 270 cm in CHS and two Rydberg series leading to the limit 71 570 cm were analyzed. The broadness of the bands prevents the identification of the symmetry of the upper states by analysis of band contours. Only progressions of totally-symmetric vibrations appear in the vibrational structure of the first three transitions{,} indicating that they are allowed. From the small changes of the vibrations in respect to the ground state{,} and from the intensity distribution in the vibrational structure{,} it can be concluded that the geometry of the Rydberg states is close to that of the ground state.}, + Author = {Di Lonardo, G. and Galloni, G. and Trombetti, A. and Zauli, C.}, + Date-Added = {2019-08-02 17:39:27 +0200}, + Date-Modified = {2019-08-02 17:39:45 +0200}, + Doi = {10.1039/F29726802009}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {2009--2016}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Spectrum of Thiophen and Some Deuterated Thiophens}, + Url = {http://dx.doi.org/10.1039/F29726802009}, + Volume = {68}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29726802009}} + +@article{Hab03, + Abstract = {High-resolution electron-energy-loss spectra of thiophene and bithiophene have been measured in the range of the low-lying singlet--triplet excitations. In combination with ab-initio calculations the observed vibrational structure within the S0 → T1 and S0 → T2 bands of thiophene is assigned and adiabatic transition energies are determined. The study of bithiophene aimed at the search for the S0 → T2 band. This transition has not been unambiguously located. The adiabatic S0 → T1 energy of thiophene{,} together with previous results from literature{,} yields a consistent set of solid phase data that can be used to model the chain length dependence of S0 → T1 excitation energies in oligothiophenes. Based on this data set and others{,} currently used extrapolation procedures aiming at a prediction of polymer excitation energies are evaluated. In addition{,} it is shown that recent semiempirical calculations do not correctly describe the convergence of the S0 → T1 energies towards infinite chain length. It is therefore advisable to apply suitable modern ab-initio methods to this problem.}, + Author = {Haberkern, Helge and Asmis, Knut R. and Allan, Michael and Swiderek, Petra}, + Date-Added = {2019-08-02 17:34:09 +0200}, + Date-Modified = {2019-08-02 17:34:36 +0200}, + Doi = {10.1039/B210845C}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {827--833}, + Publisher = {The Royal Society of Chemistry}, + Title = {Triplet States in Oligomeric Materials: Electron Energy Loss Spectroscopy of Thiophene and Bithiophene and Extrapolation to the Polymer}, + Url = {http://dx.doi.org/10.1039/B210845C}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B210845C}} + +@article{Pal99, + Abstract = {A reinvestigation and extension of the observed VUV and EEL spectrum of thiophene has been carried out, and the spectra assigned by means of high level multi-reference multi-root CI studies. It is concluded that each of two strong absorption bands centred around 5.5 and 7.0 eV respectively owe their intensity to excitation of two 1ππ∗ states, one each of symmetry 1A1 and 1B2. The range of calculated valence states of ππ∗-type has been extended to include those from both 3b1 and 2b1. A wide range of Rydberg states derived from the five least bound orbitals has been obtained. The adiabatic IPs for the lowest series of cationic states with C2v symmetry, obtained by open shell SCF/CI studies, occur in the order: 1a2--1< 3b1--1< 11a1--1< 7b2--1< 2b1--1. The equilibrium structures for the cations, when compared with the ground state under the same procedures, show that the order of the bond lengths C2C3 < C3C4 is reversed in the 2A2 cation, while the SC bond length is markedly increased in the 2B2 and 2B1 (2b1--1) cations. Significant distortions of the ring skeleton in the higher ions suggest that lower symmetry states are formed on ionisation. The present Green's function, TDA and CI calculations all lead to the same order of vertical IPs for the first nine IPs.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest}, + Date-Added = {2019-08-02 16:51:10 +0200}, + Date-Modified = {2019-08-02 16:51:56 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(98)00425-X}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {275--296}, + Title = {The Electronic States of Thiophene Studied by Optical (VUV) Absorption, Near-Threshold Electron Energy-Loss (EEL) Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S030101049800425X}, + Volume = {241}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S030101049800425X}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(98)00425-X}} + +@article{Pas07, + Abstract = {The vertical electronic spectrum of the thiophene molecule is investigated by means of second and third order multireference perturbation theory (NEVPT). Single-state and quasi-degenerate NEVPT calculations of more than 25 singlet excited states have been performed. The study is addressed to the theoretical characterization of the four lowest-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states, as well as the 3s, 3p and 3d Rydberg states. In addition, the excitation energies of two {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}and {\$}{\$}{\{}n{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states are also reported. For almost all the excited states, coupled cluster calculations (CCSD and CCSDR(3)) have been also carried out, using the same geometry and basis set used for the NEVPT ones, in order to make the comparison between the results of the two methods meaningful. A remarkable accordance between the NEVPT and CC excitation energies is found. The present results, over all, confirm the experimental assignments but, above all, represent an important contribution to the assignments of some low-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}states, valence and Rydberg, for which a firm interpretation is not available in the literature.}, + Author = {Pastore, Mariachiara and Angeli, Celestino and Cimiraglia, Renzo}, + Date-Added = {2019-08-02 16:19:45 +0200}, + Date-Modified = {2019-08-02 16:20:08 +0200}, + Day = {01}, + Doi = {10.1007/s00214-006-0239-5}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Jul}, + Number = {1}, + Pages = {35--46}, + Title = {A Multireference Perturbation Theory Study on the Vertical Electronic Spectrum of Thiophene}, + Url = {https://doi.org/10.1007/s00214-006-0239-5}, + Volume = {118}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-006-0239-5}} + +@article{Wan01, + Author = {Wan,Jian and Hada,Masahiko and Ehara,Masahiro and Nakatsuji,Hiroshi}, + Date-Added = {2019-08-02 15:54:51 +0200}, + Date-Modified = {2019-08-02 15:57:37 +0200}, + Doi = {10.1063/1.1332118}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1332118}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {842--850}, + Title = {Electronic Excitation Spectrum of Thiophene Studied by Symmetry-Adapted Cluster Configuration Interaction Method}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1332118}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1332118}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1332118}} + +@article{Ser93c, + Abstract = {The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-Ï€* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respectively.}, + Author = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos}, + Date-Added = {2019-08-02 15:45:58 +0200}, + Date-Modified = {2019-08-02 15:46:21 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(93)80061-S}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {125--134}, + Title = {A Theoretical Study of the Electronic Spectrum of Thiophene}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149380061S}, + Volume = {211}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149380061S}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)80061-S}} + +@article{Hoy08, + Abstract = {The n→π∗ and π→π∗ vertical electronic transitions of acetone with two and four H2O which correspond to a first solvation shell are considered. By using localized orbitals, and thanks to the MRCI approach which permits to know the wave function, the role of the various solvent molecules is analysed in details. Distinguishing the solvent molecules allows one to consider them at different calculation levels. The methodology is to compare the spectra obtained with four H2O, with two H2O either in the acetone plane or in a perpendicular plane and when they are completely or partly frozen.}, + Author = {S. Hoyau and N. Ben Amor and S. Borini and S. Evangelisti and D. Maynau}, + Date-Added = {2019-07-31 11:53:53 +0200}, + Date-Modified = {2019-07-31 11:54:42 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2007.11.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {141--146}, + Title = {Acetone-Water Complexes at MRCI Level Using Localized Orbitals: $n\rightarrow\pi^\star$ and $\pi\rightarrow\pi^\star$ Electronic Transitions}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261407015953}, + Volume = {451}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261407015953}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2007.11.073}} + +@article{Pas19, + Author = {Pascal, Simon and Lavaud, Lucien and Azarias, Clo{\'e} and Varlot, Alexandre and Canard, Gabriel and Giorgi, Michel and Jacquemin, Denis and Siri, Olivier}, + Date-Added = {2019-07-23 14:38:39 +0200}, + Date-Modified = {2019-07-23 14:38:49 +0200}, + Doi = {10.1021/acs.joc.8b02847}, + Eprint = {https://doi.org/10.1021/acs.joc.8b02847}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {1387--1397}, + Title = {Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles}, + Url = {https://doi.org/10.1021/acs.joc.8b02847}, + Volume = {84}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.8b02847}} + +@unpublished{zzz-p1, + Date-Added = {2019-07-23 10:11:17 +0200}, + Date-Modified = {2019-08-29 14:31:33 +0200}, + Note = {For \textbf{2}, the computed $\lambda_{\mathrm{max}}$ are 671 and 642 nm with and without the phenyl rings (experimental value: 683 nm). For \textbf{3}, the computed $\lambda_{\mathrm{max}}$ are 805 and 761 nm with and without the phenyl rings (experimental value: 775 nm).}} + +@article{Zis18b, + Author = {Zissimou, Georgia A and Kourtellaris, Andreas and Koutentis, Panayiotis A}, + Date-Added = {2019-07-22 10:49:00 +0200}, + Date-Modified = {2019-07-22 10:49:05 +0200}, + Journal = {Org. Lett}, + Number = {3}, + Pages = {844--847}, + Publisher = {ACS Publications}, + Title = {Oxidation of Isodiphenylfluorindine: Routes to 13-Oxoisodiphenylfluorindinium Perchlorate and Fluorindine Cruciform Dimers}, + Volume = {20}, + Year = {2018}} + +@article{Zis16, + Author = {Zissimou, Georgia A and Constantinides, Christos P and Manoli, Maria and Pieridou, Galatia K and Hayes, Sophia C and Koutentis, Panayiotis A}, + Date-Added = {2019-07-22 10:48:39 +0200}, + Date-Modified = {2019-07-22 10:48:48 +0200}, + Journal = {Org. Lett}, + Number = {5}, + Pages = {1116--1119}, + Publisher = {ACS Publications}, + Title = {Oxidation of Tetraphenylhexaazaanthracene: Accessing a Scissor Dimer of a 16$\pi$ Biscyanine}, + Volume = {18}, + Year = {2016}} + +@article{Gan17, + Author = {Ganschow, Michael and Koser, Silke and Hahn, Sebastian and Rominger, Frank and Freudenberg, Jan and Bunz, Uwe HF}, + Date-Added = {2019-07-22 10:44:24 +0200}, + Date-Modified = {2019-07-22 10:44:38 +0200}, + Journal = {Chem. Eur. J.}, + Number = {18}, + Pages = {4415--4421}, + Publisher = {Wiley Online Library}, + Title = {Dibenzobarrelene-Based Azaacenes: Emitters in Organic Light-Emitting Diodes}, + Volume = {23}, + Year = {2017}} + +@article{Gu16, + Author = {Gu, Pei-Yang and Wang, Zilong and Zhang, Qichun}, + Date-Added = {2019-07-22 10:43:44 +0200}, + Date-Modified = {2019-07-22 10:44:07 +0200}, + Journal = {J. Mater. Chem B}, + Number = {44}, + Pages = {7060--7074}, + Publisher = {Royal Society of Chemistry}, + Title = {Azaacenes as Active Elements for Sensing and Bio Applications}, + Volume = {4}, + Year = {2016}} + +@article{Mia14, + Author = {Miao, Qian}, + Date-Added = {2019-07-22 10:43:17 +0200}, + Date-Modified = {2019-07-22 10:43:26 +0200}, + Journal = {Adv. Mater.}, + Number = {31}, + Pages = {5541--5549}, + Publisher = {Wiley Online Library}, + Title = {Ten Years of N-Heteropentacenes as Semiconductors for Organic Thin-Film Transistors}, + Volume = {26}, + Year = {2014}} + +@article{Pan18, + Author = {Pan, Huahang and Song, Tingting and Yin, Xiaomeng and Jin, Pengcheng and Xiao, Jinchong}, + Date-Added = {2019-07-22 10:42:50 +0200}, + Date-Modified = {2019-07-22 10:42:59 +0200}, + Journal = {Chem. Eur. J.}, + Number = {25}, + Pages = {6572--6579}, + Publisher = {Wiley Online Library}, + Title = {Synthesis, Crystal Analysis, and Optoelectronic Properties of Diazole-Functionalized Acenes and Azaacenes}, + Volume = {24}, + Year = {2018}} + +@article{Li15b, + Author = {Li, Junbo and Zhang, Qichun}, + Date-Added = {2019-07-22 10:42:06 +0200}, + Date-Modified = {2019-07-22 10:42:37 +0200}, + Journal = {ACS. Appli. Surf Int}, + Number = {51}, + Pages = {28049--28062}, + Publisher = {ACS Publications}, + Title = {Linearly Fused Azaacenes: Novel Approaches and new Applications Beyond Field-Effect Transistors (Fets)}, + Volume = {7}, + Year = {2015}} + +@article{Bun15, + Author = {Bunz, Uwe HF}, + Date-Added = {2019-07-22 10:41:23 +0200}, + Date-Modified = {2019-07-22 10:41:39 +0200}, + Journal = {Acc. Chem. Res}, + Number = {6}, + Pages = {1676--1686}, + Publisher = {ACS Publications}, + Title = {The Larger Linear N-heteroacenes}, + Volume = {48}, + Year = {2015}} + +@article{Zis18, + Annote = {doi: 10.1021/acs.joc.8b00554}, + Author = {Zissimou, Georgia A. and Kourtellaris, Andreas and Koutentis, Panayiotis A.}, + Da = {2018/04/20}, + Date = {2018/04/20}, + Date-Added = {2019-07-22 09:34:30 +0200}, + Date-Modified = {2019-07-22 09:34:55 +0200}, + Doi = {10.1021/acs.joc.8b00554}, + Isbn = {0022-3263}, + Journal = {J. Org. Chem.}, + Journal1 = {J. Org. Chem.}, + M3 = {doi: 10.1021/acs.joc.8b00554}, + Month = {04}, + Number = {8}, + Pages = {4754--4761}, + Publisher = {American Chemical Society}, + Title = {Synthesis and Characterization of Isodiphenylfluorindone and Isodiphenylfluorindinone}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.joc.8b00554}, + Volume = {83}, + Year = {2018}, + Year1 = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.8b00554}} + +@article{Chr98b, + Author = {Christiansen,Ove and Halkier,Asger and Koch,Henrik and Jorgensen,Poul and Helgaker,Trygve}, + Date-Added = {2019-07-17 16:40:29 +0200}, + Date-Modified = {2019-10-02 22:45:50 +0200}, + Doi = {10.1063/1.475671}, + Eprint = {https://doi.org/10.1063/1.475671}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {2801--2816}, + Title = {Integral-Direct Coupled Cluster Calculations of Frequency-Dependent Polarizabilities, Transition Probabilities and Excited-State Properties}, + Url = {https://doi.org/10.1063/1.475671}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475671}} + +@article{Ise13, + Author = {Isegawa,Miho and Truhlar,Donald G.}, + Date-Added = {2019-07-15 14:30:46 +0200}, + Date-Modified = {2019-08-19 14:03:07 +0200}, + Doi = {10.1063/1.4798402}, + Eprint = {https://doi.org/10.1063/1.4798402}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134111}, + Title = {Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation}, + Url = {https://doi.org/10.1063/1.4798402}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4798402}} + +@article{Cop18, + Author = {Copan, Andreas V. and Sokolov, Alexander Yu.}, + Date-Added = {2019-07-15 14:19:10 +0200}, + Date-Modified = {2019-07-15 14:19:26 +0200}, + Doi = {10.1021/acs.jctc.8b00326}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00326}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {4097--4108}, + Title = {Linear-Response Density Cumulant Theory for Excited Electronic States}, + Url = {https://doi.org/10.1021/acs.jctc.8b00326}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00326}} + +@article{Tra19, + Author = {Tran, Thierry and Segarra-Mart{\'\i}, Javier and Bearpark, Michael J. and Robb, Michael A.}, + Date-Added = {2019-07-15 14:14:02 +0200}, + Date-Modified = {2019-07-15 14:14:19 +0200}, + Doi = {10.1021/acs.jpca.9b03715}, + Eprint = {https://doi.org/10.1021/acs.jpca.9b03715}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {5223--5230}, + Title = {Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States}, + Url = {https://doi.org/10.1021/acs.jpca.9b03715}, + Volume = {123}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.9b03715}} + +@article{Sta97b, + Abstract = {The equation-of-motion coupled cluster method for excitation energies in the singles and doubles approximation (EOMEE-CCSD) is applied to an investigation of the structure and harmonic frequencies of planar conformers of glyoxal in their first excited singlet states. For the trans-isomer, agreement between calculated harmonic frequencies and observed fundamentals is generally satisfactory, although the theoretical values are slightly more than 10% too high for the carbonyl stretching modes. Parallel calculations of the corresponding ground state properties allow for an empirical prediction of the excited state frequencies in which calculated differences in normal-mode frequencies are simply added to the ground state fundamentals. Estimates made by this procedure are within 20 cm--1 of the actual positions for all modes except the carbonyl stretches and the in-phase CH stretch, for which the experimental assignment is uncertain. For the cis isomer, the results presented here should be useful in analysis of future experiments. Significantly, the experimentally inferred dipole moment of 4.8 Debye for this isomer appears to be in error.}, + Author = {John F. Stanton and J{\"u}rgen Gauss}, + Date-Added = {2019-07-15 14:09:47 +0200}, + Date-Modified = {2019-08-19 14:04:23 +0200}, + Doi = {https://doi.org/10.1016/S1386-1425(96)01866-5}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Carbonyl stretching modes, Force fields, Harmonic frequencies}, + Number = {8}, + Pages = {1153--1162}, + Title = {Theoretical Study of Electronically Excited cis- and trans-Glyoxal}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Volume = {53}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Bdsk-Url-2 = {https://doi.org/10.1016/S1386-1425(96)01866-5}} + +@article{Bat17, + Abstract = {The optimization of geometrical parameters and calculation of the force fields of trans-acrolein (CH2CHCHO) in the ground S0 and lowest excited triplet (T1) and singlet (S1) electronic states are performed at the CASPT2/def2-TZVPP theoretical level. Co-assignments of the vibrational frequencies calculated from the corresponding force fields are validated by calculations of the analogs of the Duschinsky matrix for the pairs of the (S0, T1) and (S0, S1) electronic states. The results obtained by comparing the vibrational frequencies calculated from the scaled force fields with the experimental vibrational frequencies made it possible to corroborate some details of the molecular structure in these electronic states.}, + Author = {V.A. Bataev and Yu.N. Panchenko and A.V. Abramenkov}, + Date-Added = {2019-07-15 14:05:49 +0200}, + Date-Modified = {2019-07-15 14:07:13 +0200}, + Doi = {https://doi.org/10.1016/j.molstruc.2017.01.007}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {-Acrolein, Lowest excited electronic states, Vibrational frequencies, Analog of Duschinsky matrix, Scaled force fields}, + Pages = {15--19}, + Title = {A Quantum-Mechanical Analysis of trans-Acrolein Vibrational Spectra in the Ground $S_0$ and Excited $T_1$ and $S_1$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286017300078}, + Volume = {1135}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286017300078}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2017.01.007}} + +@article{Poo14, + Abstract = {The second-order approximate coupled-cluster (CC2) method was performed to investigate the excited state hydrogen-bonding properties of Glyoxal (C2H2O2, Gl) dimers. Since the strengthening and weakening of hydrogen bonds can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states, the infrared spectra of the hydrogen-bonded GlGl complexes in both of the ground state and the S1 electronically excited state are calculated using the MP2/CC2 methods respectively. We demonstrated that the intermolecular hydrogen bond CO⋯HC between two glyoxal molecules is significantly strengthened in the electronically excited S1 state upon photoexcitation of the hydrogen-bonded GlGl complexes.}, + Author = {Hamidreza Poorabdollah and Reza Omidyan and Mohammad Solimannejad and Gholamhasan Azimi}, + Date-Added = {2019-07-15 13:58:59 +0200}, + Date-Modified = {2019-08-19 14:05:03 +0200}, + Doi = {https://doi.org/10.1016/j.saa.2013.11.034}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {Excited state, MP2 and CC2 methods, Glyoxal, Red shift}, + Pages = {337--342}, + Title = {Hydrogen Bond Strengthening of cis--trans Glyoxal Dimers in Electronic Excited States: A Theoretical Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513013516}, + Volume = {122}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513013516}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2013.11.034}} + +@article{Shu17, + Annote = {doi: 10.1021/jacs.7b06283}, + Author = {Shu, Yinan and Truhlar, Donald G.}, + Booktitle = {Journal of the American Chemical Society}, + Da = {2017/10/04}, + Date = {2017/10/04}, + Date-Added = {2019-07-15 11:26:11 +0200}, + Date-Modified = {2019-07-15 11:26:39 +0200}, + Doi = {10.1021/jacs.7b06283}, + Isbn = {0002-7863}, + Journal = {J. Am. Chem. Soc.}, + Journal1 = {J. Am. Chem. Soc.}, + M3 = {doi: 10.1021/jacs.7b06283}, + Month = {10}, + Number = {39}, + Pages = {13770--13778}, + Publisher = {American Chemical Society}, + Title = {Doubly Excited Character or Static Correlation of the Reference State in the Controversial 2$^1A_g$ State of trans-Butadiene?}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jacs.7b06283}, + Volume = {139}, + Year = {2017}, + Year1 = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b06283}} + +@article{Dad14, + Abstract = {Abstract We present a detailed analysis of our recently proposed wavefunction in density functional theory method to include differential polarization effects through state-specific embedding potentials. We study methylenecyclopropene and acrolein in water by using several wavefunction approaches to validate the supermolecular reference and to assess their response to embedding. We find that quantum Monte Carlo, complete-active space second-order perturbation theory, and coupled cluster methods give very consistent solvatochromic shifts and a similar response to embedding. Our scheme corrects the excitation energies produced with a frozen environment, but the values are often overshot. To ameliorate the problem, one needs to use wavefunction densities to polarize the environment. The choice of the exchange-correlation functional in the construction of the potential has little effect on the excitation, whereas the approximate kinetic-energy functional appears to be the largest source of error.}, + Author = {Daday, Csaba and K{\"o}nig, Carolin and Neugebauer, Johannes and Filippi, Claudia}, + Date-Added = {2019-07-15 10:25:45 +0200}, + Date-Modified = {2019-07-15 10:25:53 +0200}, + Doi = {10.1002/cphc.201402459}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201402459}, + Journal = {ChemPhysChem}, + Keywords = {density functional calculations, differential polarization effects, embedding, excited states, solvent effects}, + Number = {15}, + Pages = {3205--3217}, + Title = {Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201402459}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201402459}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.201402459}} + +@article{Bre72, + Author = {Breslow, Ronald and Oda, Masaji}, + Date-Added = {2019-07-15 10:09:17 +0200}, + Date-Modified = {2019-07-15 10:09:38 +0200}, + Doi = {10.1021/ja00768a089}, + Eprint = {https://doi.org/10.1021/ja00768a089}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {4787--4788}, + Title = {Isolation and Characterization of Pure Cyclopropenone}, + Url = {https://doi.org/10.1021/ja00768a089}, + Volume = {94}, + Year = {1972}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00768a089}} + +@article{Liu14b, + Author = {Liu, Lihong and Xia, Shuhua and Fang, Wei-Hai}, + Date-Added = {2019-07-15 10:03:06 +0200}, + Date-Modified = {2019-07-15 10:03:22 +0200}, + Doi = {10.1021/jp5019923}, + Eprint = {https://doi.org/10.1021/jp5019923}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {8977--8985}, + Title = {Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation}, + Url = {https://doi.org/10.1021/jp5019923}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp5019923}} + +@article{Pat06, + Author = {Paterson,Martin J. and Christiansen,Ove and Paw{\l}owski,Filip and J{\o}rgensen,Poul and H{\"a}ttig,Christof and Helgaker,Trygve and Sa{\l}ek,Pawe{\l}}, + Date-Added = {2019-07-15 09:54:29 +0200}, + Date-Modified = {2019-11-07 11:29:13 +0100}, + Doi = {10.1063/1.2163874}, + Eprint = {https://doi.org/10.1063/1.2163874}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {054322}, + Title = {Benchmarking Two-Photon Absorption with CC3 Quadratic Response Theory, and Comparison with Density-Functional Response Theory}, + Url = {https://doi.org/10.1063/1.2163874}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}} + +@article{Ree58, + Author = {Reed, Rowland I. and Thornley, Margaret B.}, + Date-Added = {2019-07-14 21:47:59 +0200}, + Date-Modified = {2019-07-14 21:48:21 +0200}, + Doi = {10.1039/TF9585400949}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {949--953}, + Publisher = {The Royal Society of Chemistry}, + Title = {Studies in Electron Impact Methods. Part 5.---Acetaldehyde{,} Acrolein{,} Benzaldehyde{,} and Propionaldehyde}, + Url = {http://dx.doi.org/10.1039/TF9585400949}, + Volume = {54}, + Year = {1958}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9585400949}} + +@article{Bec70, + Author = {Becker,Ralph S. and Inuzuka,Kozo and King,Jimmie}, + Date-Added = {2019-07-14 21:44:15 +0200}, + Date-Modified = {2019-07-14 21:44:32 +0200}, + Doi = {10.1063/1.1672755}, + Eprint = {https://doi.org/10.1063/1.1672755}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5164--5170}, + Title = {Acrolein: Spectroscopy, Photoisomerization, and Theoretical Considerations}, + Url = {https://doi.org/10.1063/1.1672755}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1672755}} + +@article{Har74, + Author = {Harshbarger,W. R. and Kuebler,N. A. and Robin,M. B.}, + Date-Added = {2019-07-14 18:33:34 +0200}, + Date-Modified = {2019-07-14 18:34:03 +0200}, + Doi = {10.1063/1.1681049}, + Eprint = {https://doi.org/10.1063/1.1681049}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {345--350}, + Title = {Electronic Structure and Spectra of Small Rings. V Photoelectron and Electron Impact Spectra of Cyclopropenone}, + Url = {https://doi.org/10.1063/1.1681049}, + Volume = {60}, + Year = {1974}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1681049}} + +@article{Rub99, + Author = {Mercedes Rubio and Bjorn O. Roos}, + Date-Added = {2019-07-14 11:57:32 +0200}, + Date-Modified = {2019-11-07 11:33:38 +0100}, + Doi = {10.1080/00268979909482997}, + Eprint = {https://doi.org/10.1080/00268979909482997}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {603--615}, + Publisher = {Taylor & Francis}, + Title = {A Theoretical Study of the Electronic Spectrum of $s$-Tetrazine}, + Url = {https://doi.org/10.1080/00268979909482997}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}} + +@article{Toz99b, + Author = {David J. Tozer and Roger D. Amos and Nicholas C. Handy and Bjorn O. Roos and Luis Serrano-Andr{\'e}s}, + Date-Added = {2019-07-14 11:49:15 +0200}, + Date-Modified = {2019-08-19 13:22:03 +0200}, + Doi = {10.1080/00268979909482888}, + Eprint = {https://doi.org/10.1080/00268979909482888}, + Journal = {Mol. Phys.}, + Number = {7}, + Pages = {859--868}, + Publisher = {Taylor & Francis}, + Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?}, + Url = {https://doi.org/10.1080/00268979909482888}, + Volume = {97}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}} + +@article{Pet13, + Author = {Petraglia, Riccardo and Corminboeuf, Clemence}, + Date-Added = {2019-07-10 09:07:11 +0200}, + Date-Modified = {2019-07-10 09:07:30 +0200}, + Doi = {10.1021/ct4003948}, + Eprint = {https://doi.org/10.1021/ct4003948}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3020---3025}, + Title = {A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms}, + Url = {https://doi.org/10.1021/ct4003948}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct4003948}} + +@article{Pet15, + Abstract = {Organic electronic materials remarkably illustrate the importance of the ``weak'' dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC that is compatible with the most recent variant of self-consistent charge density functional tight binding (SCC-DFTB). The emphasis is placed on improving the description of Ï€-Ï€ stacked motifs featuring sulfur-containing molecules that are known to be especially challenging for DFTB. Our scheme relies upon the use of Mulliken charges using minimal basis set that are readily available from the DFTB computations at no additional cost. The performance and efficiency of the dDMC correction are validated on examples targeting energies, geometries, and molecular dynamic trajectories. {\copyright} 2014 Wiley Periodicals, Inc.}, + Author = {Petraglia, Riccardo and Steinmann, Stephan N. and Corminboeuf, Clemence}, + Date-Added = {2019-07-10 09:05:23 +0200}, + Date-Modified = {2019-07-10 09:05:48 +0200}, + Doi = {10.1002/qua.24887}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24887}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {non covalent interactions, organic electronic materials, density functional tight binding}, + Number = {18}, + Pages = {1265--1272}, + Title = {A Fast Charge-Dependent Atom-Pairwise Dispersion Correction for DFTB3}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24887}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24887}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.24887}} + +@article{Sue19, + Author = {Suellen, Cinthia and Garcia Freitas, Renato and Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-07-10 07:39:16 +0200}, + Date-Modified = {2019-10-02 22:40:45 +0200}, + Doi = {10.1021/acs.jctc.9b00446}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b00446}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4581--4590}, + Title = {Cross Comparisons Between Experiment, TD-DFT, CC, and ADC for Transition Energies}, + Url = {https://doi.org/10.1021/acs.jctc.9b00446}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00446}} + +@article{Nis15, + Author = {Nishimoto,Yoshio}, + Date-Added = {2019-07-09 17:21:55 +0200}, + Date-Modified = {2019-07-10 08:23:56 +0200}, + Doi = {10.1063/1.4929926}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094108}, + Title = {Time-Dependent Density-Functional Tight-Binding Method with the Third-Order Expansion of Electron Density}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4929926}} + +@article{Hum15, + Author = {Alexander Humeniuk and Roland Mitri\'c}, + Date-Added = {2019-07-09 16:46:16 +0200}, + Date-Modified = {2019-07-10 08:24:05 +0200}, + Doi = {10.1063/1.4931179}, + Eprint = {http://aip.scitation.org/doi/pdf/10.1063/1.4931179}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134120}, + Title = {Long-Range Correction for Tight-Binding TD-DFT}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4931179}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4931179}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.4931179}} + +@article{Kra17, + Author = {Kranz, Julian J. and Elstner, Marcus and Aradi, B\'alint and Frauenheim, Thomas and Lutsker, Vitalij and Garcia, Adriel Dominguez and Niehaus, Thomas A.}, + Date-Added = {2019-07-09 16:45:46 +0200}, + Date-Modified = {2019-07-09 16:45:56 +0200}, + Doi = {10.1021/acs.jctc.6b01243}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1737--1747}, + Title = {Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01243}} + +@article{Ara07, + Author = {Aradi, B. and Hourahine, B. and Frauenheim, T.}, + Date-Added = {2019-07-09 16:30:45 +0200}, + Date-Modified = {2019-07-09 16:31:35 +0200}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {5678--5684}, + Title = {DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method}, + Volume = {111}, + Year = {2007}} + +@article{Yan07, + Author = {Yang and Yu, Haibo and York, Darrin and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 16:27:48 +0200}, + Date-Modified = {2019-07-09 16:27:56 +0200}, + Doi = {10.1021/jp074167r}, + Journal = {J. Phys. Chem. A}, + Number = {42}, + Pages = {10861--10873}, + Title = {Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp074167r}} + +@article{Nis16, + Author = {Nishimoto, Yoshio}, + Date-Added = {2019-07-09 16:14:28 +0200}, + Date-Modified = {2019-07-09 16:17:37 +0200}, + Doi = {10.1021/acs.jpca.5b10732}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.5b10732}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 26761635}, + Number = {5}, + Pages = {771--784}, + Title = {DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces}, + Url = {http://dx.doi.org/10.1021/acs.jpca.5b10732}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.5b10732}} + +@article{Rap15, + Author = {Rapacioli, Mathias and Simon, Aude and Marshall, Charlotte C. M. and Cuny, J\'er\^ome and Kokkin, Damian and Spiegelman, Fernand and Joblin, Christine}, + Date-Added = {2019-07-09 16:13:50 +0200}, + Date-Modified = {2019-07-09 16:13:59 +0200}, + Doi = {10.1021/acs.jpca.5b09494}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {12845--12854}, + Title = {Cationic Methylene--Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b09494}} + +@article{Xu18, + Author = {Fan, Guohong and Zhu, Sheng and Xu, Hong}, + Date-Added = {2019-07-09 16:13:23 +0200}, + Date-Modified = {2019-07-09 16:13:27 +0200}, + Doi = {10.1002/qua.25514}, + Journal = {Int. J. Quantum Chem.}, + Number = {7}, + Pages = {e25514}, + Title = {Density-Functional Theory Study of the Interaction Mechanism and Optical Properties of Flavonols on the Boron Nitride Nanotubes}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.25514}} + +@article{Her07, + Author = {Heringer, D. and Niehaus, T. A. and Wanko, M. and Frauenheim, TH.}, + Date-Added = {2019-07-09 16:11:10 +0200}, + Date-Modified = {2019-07-09 16:11:41 +0200}, + Doi = {10.1002/jcc.20697}, + Journal = {J. Comput. Chem.}, + Number = {16}, + Pages = {2589--2601}, + Title = {Analytical Excited State Forces for the Time-Dependent Density-Functional Tight-Binding Method}, + Volume = {28}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.20697}} + +@article{Nis19, + Author = {Nishimoto, Yoshio}, + Date-Added = {2019-07-09 16:07:57 +0200}, + Date-Modified = {2019-07-09 16:08:06 +0200}, + Doi = {10.1021/acs.jpca.9b03713}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {5649--565}, + Title = {Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model}, + Volume = {123}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.9b03713}} + +@article{Bar13b, + Author = {Barone, Vincenzo and Carnimeo, Ivan and Scalmani, Giovanni}, + Date-Added = {2019-07-09 16:07:11 +0200}, + Date-Modified = {2019-07-09 16:07:22 +0200}, + Doi = {10.1021/ct301050x}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {2052--2071}, + Title = {Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct301050x}} + +@article{Els01, + Author = {Elstner,Marcus and Hobza,Pavel and Frauenheim,Thomas and Suhai,S\'andor and Kaxiras,Efthimios}, + Date-Added = {2019-07-09 16:06:02 +0200}, + Date-Modified = {2019-07-09 16:06:20 +0200}, + Doi = {10.1063/1.1329889}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5149--5155}, + Title = {Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1329889}} + +@article{Nie01b, + Author = {Niehaus, T. A. and Suhai, S. and Della Sala, F. and Lugli, P. and Elstner, M. and Seifert, G. and Frauenheim, Th.}, + Date-Added = {2019-07-09 16:05:25 +0200}, + Date-Modified = {2019-07-09 16:05:36 +0200}, + Doi = {10.1103/PhysRevB.63.085108}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {9}, + Pages = {085108}, + Publisher = {American Physical Society}, + Title = {Tight-Binding Approach to Time-Dependent Density-Functional Response Theory}, + Volume = {63}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.63.085108}} + +@article{Kub15, + Author = {Kubillus, Maximilian and Kuba\v{r}, Tom\'a\v{s} and Gaus, Michael and {\v R}ez\'a\v{c}, Jan and Elstner, Marcus}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-09 16:00:33 +0200}, + Doi = {10.1021/ct5009137}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {332-342}, + Title = {Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct5009137}} + +@article{Gau14b, + Author = {Gaus, Michael and Lu, Xiya and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-10 08:23:05 +0200}, + Doi = {10.1021/ct401002w}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1518--1537}, + Title = {Parameterization of DFTB3/\emph{3ob} for Sulfur and Phosphorus for Chemical and Biological Applications}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct401002w}} + +@article{Lu15, + Author = {Lu, Xiya and Gaus, Michael and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-10 08:23:11 +0200}, + Doi = {10.1021/jp506557r}, + Journal = {J. Phys. Chem. B}, + Number = {3}, + Pages = {1062--1082}, + Title = {Parametrization of DFTB3/\emph{3ob} for Magnesium and Zinc for Chemical and Biological Applications}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp506557r}} + +@article{Gem10, + Author = {Gemming, Sibylle and Enyashin, Andrey N. and Frenzel, Johannes and Seifert, Gotthard}, + Date-Added = {2019-07-09 15:58:29 +0200}, + Date-Modified = {2019-07-09 15:59:46 +0200}, + Doi = {10.3139/146.110337}, + Journal = {Int. J. Mater. Res.}, + Number = {6}, + Pages = {758--764}, + Title = {Adsorption of Nucleotides on the Rutile (110) Surface}, + Volume = {101}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.3139/146.110337}} + +@article{Luk10, + Author = {Lukose, Binit and Kuc, Agnieszka and Frenzel, Johannes and Heine, Thomas}, + Date-Added = {2019-07-09 15:58:29 +0200}, + Date-Modified = {2019-07-09 15:58:42 +0200}, + Doi = {10.3762/bjnano.1.8}, + Journal = {Beilstein J. Nanotechnol.}, + Pages = {60--70}, + Title = {On the Reticular Construction Concept of Covalent Organic Frameworks}, + Volume = {1}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.3762/bjnano.1.8}} + +@article{Kub13b, + Author = {Kubar, Tom\'as and Bodrog, Zolt{\'a}n and Gaus, Michael and K\"ohler, Christof and Aradi, B\'alint and Frauenheim, Thomas and Elstner, Marcus}, + Date-Added = {2019-07-09 15:57:22 +0200}, + Date-Modified = {2019-07-09 15:57:35 +0200}, + Doi = {10.1021/ct4001922}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {2939--2949}, + Title = {Parametrization of the SCC-DFTB Method for Halogens}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct4001922}} + +@article{Yan08, + Author = {Yang, Yang and Yu, Haibo and York, Darrin and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 15:55:37 +0200}, + Date-Modified = {2019-07-09 15:55:47 +0200}, + Doi = {10.1021/ct800330d}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {2067--2084}, + Title = {Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization}, + Volume = {4}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct800330d}} + +@article{Nie01, + Author = {T.A. Niehaus and M. Elstner and Th. Frauenheim and S. Suhai}, + Date-Added = {2019-07-09 15:55:15 +0200}, + Date-Modified = {2019-07-09 15:55:25 +0200}, + Doi = {http://dx.doi.org/10.1016/S0166-1280(00)00762-4}, + Journal = {J. Mol. Struct.: THEOCHEM}, + Keywords = {SCC-DFTB}, + Number = {1--3}, + Pages = {185--194}, + Title = {Application of an Approximate Density-Functional Method to Sulfur Containing Compounds}, + Volume = {541}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0166-1280(00)00762-4}} + +@article{Gau14, + Author = {Gaus, Michael and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 15:54:47 +0200}, + Date-Modified = {2019-07-09 15:54:55 +0200}, + Doi = {10.1002/wcms.1156}, + Journal = {Wiley Interdiscip. Rev.: Comput. Mol. Sci.}, + Number = {1}, + Pages = {49--61}, + Title = {Density Functional Tight Binding: Application to Organic and Biological Molecules}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1156}} + +@article{Kru05, + Author = {Kr\"uger, Thomas and Elstner, Marcus and Schiffels, Peter and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:54:06 +0200}, + Date-Modified = {2019-07-09 15:54:12 +0200}, + Doi = {10.1063/1.1871913}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114110}, + Title = {Validation of the Density-Functional Based Tight-Binding Approximation Method for the Calculation of Reaction Energies and Other Data}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1871913}} + +@article{Dol10, + Author = {Dolgonos, Grygoriy and Aradi, B\'alint and Moreira, Ney H. and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:53:36 +0200}, + Date-Modified = {2019-07-09 15:53:45 +0200}, + Doi = {10.1021/ct900422c}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {266--278}, + Title = {An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct900422c}} + +@article{Fih15, + Author = {Fihey, Arnaud and Hettich, Christian and Touzeau, J\'er\'emy and Maurel, Fran\c{c}ois and Perrier, Aur\'elie and K\"ohler, Christof and Aradi, B\'alint and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:52:57 +0200}, + Date-Modified = {2019-07-09 15:53:18 +0200}, + Doi = {10.1002/jcc.24046}, + Journal = {J. Comput. Chem.}, + Number = {27}, + Pages = {2075--2087}, + Title = {SCC-DFTB Parameters for Simulating Hybrid Gold-Thiolates Compounds}, + Volume = {36}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24046}} + +@article{Lou12, + Author = {Louren\c{c}o, Maicon P. and de Oliveira, Claudio and Oliveira, Augusto F. and Guimar\~as, Luciana and Duarte, H\'elio A.}, + Date-Added = {2019-07-09 15:52:30 +0200}, + Date-Modified = {2019-07-09 15:52:39 +0200}, + Doi = {10.1021/jp301048p}, + Journal = {J. Phys. Chem. C}, + Number = {17}, + Pages = {9405--9411}, + Title = {Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp301048p}} + +@article{Wu14, + Author = {Wu, Tien-Lin and Chou, Ho-Hsiu and Huang, Pei-Yun and Cheng, Chien-Hong and Liu, Rai-Shung}, + Date-Added = {2019-07-09 15:52:18 +0200}, + Date-Modified = {2019-07-09 15:52:18 +0200}, + Doi = {10.1021/jo402429q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402429q}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {267-274}, + Title = {3,6,9,12-Tetrasubstituted Chrysenes: Synthesis, Photophysical Properties, and Application as Blue Fluorescent OLED}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402429q}} + +@article{Sie03, + Author = {Sieck, A. and Frauenheim, Th. and Jackson, K. A.}, + Date-Added = {2019-07-09 15:50:53 +0200}, + Date-Modified = {2019-07-09 15:51:53 +0200}, + Doi = {10.1002/pssb.200301886}, + Journal = {Phys. Status Solidi B}, + Keywords = {36.40.Cg, 36.40.Qv, 61.46.+w}, + Number = {3}, + Pages = {537--548}, + Title = {Shape Transition of Medium-Sized Neutral Silicon Clusters}, + Volume = {240}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1002/pssb.200301886}} + +@article{Gau13, + Author = {Gaus, Michael and Goez, Albrecht and Elstner, Marcus}, + Date-Added = {2019-07-09 15:46:06 +0200}, + Date-Modified = {2019-07-09 15:46:17 +0200}, + Doi = {10.1021/ct300849w}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {338--354}, + Title = {Parametrization and Benchmark of DFTB3 for Organic Molecules}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300849w}} + +@article{Gau11, + Author = {Gaus, Michael and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 15:46:06 +0200}, + Date-Modified = {2019-07-09 15:46:50 +0200}, + Doi = {10.1021/ct100684s}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {931--948}, + Title = {DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct100684s}} + +@article{Sei12, + Author = {Seifert, Gotthard and Joswig, Jan-Ole}, + Date-Added = {2019-07-09 15:43:51 +0200}, + Date-Modified = {2019-07-09 15:44:08 +0200}, + Doi = {10.1002/wcms.1094}, + Issn = {1759-0884}, + Journal = {Wiley Interdiscip. Rev.: Comput. Mol. Sci.}, + Number = {3}, + Pages = {456--465}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Density-Functional Tight Binding -- An Approximate Density-Functional Theory Method}, + Url = {http://dx.doi.org/10.1002/wcms.1094}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1094}} + +@article{Por95, + Author = {Porezag, D. and Frauenheim, Th. and K\"ohler, Th. and Seifert, G. and Kaschner, R.}, + Date-Added = {2019-07-09 15:38:54 +0200}, + Date-Modified = {2019-07-09 15:39:58 +0200}, + Doi = {10.1103/PhysRevB.51.12947}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Numpages = {0}, + Pages = {12947--12957}, + Title = {Construction of Tight-Binding-Like Potentials on the Basis of Density-Functional Theory: Application to Carbon}, + Volume = {51}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.51.12947}} + +@article{Sei96, + Author = {Seifert, G. and Porezag, D. and Frauenheim, Th.}, + Date-Added = {2019-07-09 15:38:54 +0200}, + Date-Modified = {2019-07-09 15:39:29 +0200}, + Doi = {10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {185--192}, + Title = {Calculations of Molecules, Clusters, and Solids with a Simplified LCAO-DFT-LDA Scheme}, + Volume = {58}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1996)58:2%3C185::AID-QUA7%3E3.0.CO;2-U}} + +@article{Oli05, + Author = {Oliva, Josep M. and Azenha, M. Emilia D. G. and Burrows, Hugh D. and Coimbra, Rita and Seixas de Melo, J. Serxio and Canle L., Mois{\'e}s and Fern{\'a}ndez, M. Isabel and Santaballa, J. Arturo and Serrano-Andr{\'e}s, Luis}, + Date-Added = {2019-06-15 18:22:02 +0200}, + Date-Modified = {2019-06-15 18:22:02 +0200}, + Doi = {10.1002/cphc.200400349}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200400349}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, fluorescence, herbicides, luminescence, triazines}, + Number = {2}, + Pages = {306--314}, + Title = {On the Low-Lying Excited States of sym-Triazine-Based Herbicides}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200400349}, + Volume = {6}, + Year = {2005}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200400349}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.200400349}} + +@article{Sha19, + Author = {Sharma, Prachi and Bernales, Varinia and Truhlar, Donald G. and Gagliardi, Laura}, + Date-Added = {2019-06-14 15:27:22 +0200}, + Date-Modified = {2019-11-07 11:31:26 +0100}, + Doi = {10.1021/acs.jpclett.8b03277}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b03277}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {75--81}, + Title = {Valence $\pi\pi^\star$ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory}, + Url = {https://doi.org/10.1021/acs.jpclett.8b03277}, + Volume = {10}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b03277}} + +@article{Wor96, + Author = {Worth,G. A. and Meyer,H.â€D. and Cederbaum,L. S.}, + Date-Added = {2019-06-14 14:49:24 +0200}, + Date-Modified = {2019-06-14 14:49:36 +0200}, + Doi = {10.1063/1.472327}, + Eprint = {https://doi.org/10.1063/1.472327}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4412--4426}, + Title = {The effect of a model environment on the S2 absorption spectrum of pyrazine: A wave packet study treating all 24 vibrational modes}, + Url = {https://doi.org/10.1063/1.472327}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472327}} + +@article{Woy10, + Abstract = {The description of Rydberg states by the complete active space self-consistent field (CASSCF) electronic structure method is known to be a difficult topic. In particular, two problems are frequently encountered: (a) the simultaneous presence of valence and Rydberg excited states in the same energy region can potentially lead to artificial valence--Rydberg mixing in the electronic wave functions. (b) Rydberg states have a tendency to be difficult to converge. We have implemented an approach for the consistent description of both valence and Rydberg excited states within the CASSCF electronic structure model. By employing the multiconfigurational second- and third-order perturbation theory (CASPT2/3) methods based on CASSCF reference wave functions, the procedure is verified by comparison with spectroscopic results for the example molecule pyrazine. Vertical excitation energies and other properties have been calculated for various electronic states. Basis sets and active spaces were selected to provide accurate results. Two combinations of aug-cc-pVTZ level basis sets complemented by Rydberg functions have been employed to calculate estimates for the properties of 19 singlet excited states of pyrazine. While many of the assignments made in previous studies could be confirmed, there are also several new aspects emerging from the present investigation.}, + Author = {Woywod, Clemens and Papp, Attila and Hal{\'a}sz, G{\'a}bor J. and Vib{\'o}k, {\'A}gnes}, + Date-Added = {2019-06-14 14:38:04 +0200}, + Date-Modified = {2019-11-07 11:31:51 +0100}, + Day = {01}, + Doi = {10.1007/s00214-009-0678-x}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Mar}, + Number = {3}, + Pages = {521--533}, + Title = {Theoretical Investigation of the Electronic Spectrum of Pyrazine}, + Url = {https://doi.org/10.1007/s00214-009-0678-x}, + Volume = {125}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-009-0678-x}} + +@article{Shi13c, + Abstract = {We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al.{,} J. Chem. Phys.{,} 2011{,} 135{,} 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine{,} while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing point of two reference potential energy surfaces. The XMS-CASPT2 method is based on the extended multi-configuration quasi-degenerate perturbation theory proposed earlier by Granovsky [J. Chem. Phys.{,} 2011{,} 134{,} 214113]. We show that the conical intersection at the XMS-CASPT2 level can be described without artifacts if the entire method is invariant with respect to any unitary rotations of the reference functions. The photoabsorption spectra of the 11B3u and 11B2u states of pyrazine are simulated{,} based on a vibronic-coupling model Hamiltonian. The XMS-CASPT2 spectrum of the 11B3u band is found to be comparable to the one computed by a more expensive multireference configuration interaction (MRCI) method{,} while the XMS-CASPT2 simulation of the 11B2u band is slightly inferior to the MRCI one.}, + Author = {Shiozaki, Toru and Woywod, Clemens and Werner, Hans-Joachim}, + Date-Added = {2019-06-14 14:30:46 +0200}, + Date-Modified = {2019-06-14 14:32:48 +0200}, + Doi = {10.1039/C2CP43381H}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {262--269}, + Publisher = {The Royal Society of Chemistry}, + Title = {Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method}, + Url = {http://dx.doi.org/10.1039/C2CP43381H}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP43381H}} + +@article{Nak80, + Author = {Nakashima,Nobuaki and Inoue,Haruo and Sumitani,Minoru and Yoshihara,Keitaro}, + Date-Added = {2019-06-14 11:25:50 +0200}, + Date-Modified = {2019-11-07 19:47:08 +0100}, + Doi = {10.1063/1.440131}, + Eprint = {https://doi.org/10.1063/1.440131}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5976--5980}, + Title = {Laser Flash Photolysis of Benzene. iii. $S_n \leftarrow S_1$ Absorption of Gaseous Benzene}, + Url = {https://doi.org/10.1063/1.440131}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.440131}} + +@article{Doe69, + Author = {Doering,John P.}, + Date-Added = {2019-06-14 11:14:18 +0200}, + Date-Modified = {2019-06-14 11:14:33 +0200}, + Doi = {10.1063/1.1672424}, + Eprint = {https://doi.org/10.1063/1.1672424}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {2866--2870}, + Title = {Lowâ€Energy Electronâ€Impact Study of the First, Second, and Third Triplet States of Benzene}, + Url = {https://doi.org/10.1063/1.1672424}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1672424}} + +@article{Hal02, + Author = {Hald,Kasper and J{\o}rgensen,Poul and Christiansen,Ove and Koch,Henrik}, + Date-Added = {2019-06-14 11:11:24 +0200}, + Date-Modified = {2019-10-03 13:43:04 +0200}, + Doi = {10.1063/1.1457431}, + Eprint = {https://doi.org/10.1063/1.1457431}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {5963--5970}, + Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections}, + Url = {https://doi.org/10.1063/1.1457431}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}} + +@article{Chr96c, + Author = {Christiansen,Ove and Koch,Henrik and Halkier,Asger and Jorgensen,Poul and Helgaker,Trygve and S{\'a}nchez de Mer{\'a}s,Alfredo}, + Date-Added = {2019-06-14 11:10:25 +0200}, + Date-Modified = {2019-10-14 14:59:24 +0200}, + Doi = {10.1063/1.471985}, + Eprint = {https://doi.org/10.1063/1.471985}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {6921--6939}, + Title = {LargeSscale Calculations of Excitation Energies in Coupled Cluster Theory: The Singlet Excited States of Benzene}, + Url = {https://doi.org/10.1063/1.471985}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471985}} + +@article{Mai14, + Author = {Mai,Sebastian and M{\"u}ller,Thomas and Plasser,Felix and Marquetand,Philipp and Lischka,Hans and Gonz{\'a}lez,Leticia}, + Date-Added = {2019-06-14 10:53:26 +0200}, + Date-Modified = {2019-08-19 14:01:35 +0200}, + Doi = {10.1063/1.4892060}, + Eprint = {https://doi.org/10.1063/1.4892060}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074105}, + Title = {Perturbational Treatment of Spin-Orbit Coupling for Generally Applicable High-Level Multi-Reference Methods}, + Url = {https://doi.org/10.1063/1.4892060}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4892060}} + +@article{Wal92, + Abstract = {The results of large-scale ab initio CI calculations on the electronic states of 1,3,5-triazine, using a multi-reference multi-root CI (MRD-CI) method are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. Vertical transition energies are computed to within 0.6 eV for all and 0.3 eV for most of the low-lying electronic states. The computations are extended to cationic states and to the evaluation of ground state molecular electronic properties of the molecule.}, + Author = {Isobel C. Walker and Michael H. Palmer and Charles C. Ballard}, + Date-Added = {2019-06-14 10:42:01 +0200}, + Date-Modified = {2019-11-07 11:35:52 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(92)80023-O}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {61--75}, + Title = {The Electronic States of the Azines. VI. 1,3,5-Triazine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049280023O}, + Volume = {167}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049280023O}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(92)80023-O}} + +@article{Noo99, + Abstract = {The recently developed similarity transformed equation-of-motion coupled-cluster method (STEOM-CC) is applied to calculate the vertical excitation spectra and various 0-0 transitions of selected azabenzenes. The primary purpose of these studies is to gain further experience with the STEOM-CCSD approach, and to gauge its accuracy. It is shown that the accuracy of the method exceeds the accuracy of EOM-CCSD, and that results for valence excited states are often close to EOM-CCSD(T̃). A number of low lying 0-0 transitions are determined in pyridine and the diazines. The geometries and vibrational frequencies of excited states are determined at the CI singles level, while final electronic energies are calculated through single point STEOM-CCSD. The manifold of excited states, ionized and electron attached states are analyzed as the geometries are distorted from the ground state equilibrium structures.}, + Author = {Marcel Nooijen}, + Date-Added = {2019-06-14 10:32:07 +0200}, + Date-Modified = {2019-11-07 11:31:05 +0100}, + Doi = {https://doi.org/10.1016/S1386-1425(98)00261-3}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Equation of motion, Coupled-cluster, Azabenzenes}, + Number = {3}, + Pages = {539--559}, + Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142598002613}, + Volume = {55}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142598002613}, + Bdsk-Url-2 = {https://doi.org/10.1016/S1386-1425(98)00261-3}} + +@article{Bol84, + Abstract = {Absolute extinction coefficient and oscillator strength of pyridine, pyrimidine, pyrazine, and s-triazine were recorded with moderate resolution in the region of 3.5--9.5 eV. Analogous to 1A1g → 1B2u, 1B1u, 1E1u Ï€ → π∗ transitions of benzene, several n → π∗ and Rydberg transitions are presented and discussed.}, + Author = {A. Bolovinos and P. Tsekeris and J. Philis and E. Pantos and G. Andritsopoulos}, + Date-Added = {2019-06-14 10:28:21 +0200}, + Date-Modified = {2019-11-07 11:32:07 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(84)90051-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {240--256}, + Title = {Absolute Vacuum Ultraviolet Absorption Spectra of Some Gaseous Azabenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284900511}, + Volume = {103}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284900511}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90051-1}} + +@article{Lis18, + Author = {Lischka, Hans and Nachtigallov{\'a}, Dana and Aquino, Ad{\'e}lia J. A. and Szalay, P{\'e}ter G. and Plasser, Felix and Machado, Francisco B. C. and Barbatti, Mario}, + Date-Added = {2019-05-08 07:18:51 +0200}, + Date-Modified = {2019-05-08 07:21:05 +0200}, + Doi = {10.1021/acs.chemrev.8b00244}, + Eprint = {https://doi.org/10.1021/acs.chemrev.8b00244}, + Journal = {Chem. Rev.}, + Number = {15}, + Pages = {7293--7361}, + Title = {Multireference Approaches for Excited States of Molecules}, + Url = {https://doi.org/10.1021/acs.chemrev.8b00244}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00244}} + +@article{Gho18, + Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.}, + Date-Added = {2019-05-08 07:17:25 +0200}, + Date-Modified = {2019-05-08 07:17:38 +0200}, + Doi = {10.1021/acs.chemrev.8b00193}, + Eprint = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Journal = {Chem. Rev.}, + Number = {15}, + Pages = {7249--7292}, + Title = {Combining Wave Function Methods with Density Functional Theory for Excited States}, + Url = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}} + +@article{Loo19c, + Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + Date-Added = {2019-05-06 16:05:24 +0200}, + Date-Modified = {2019-05-06 16:05:40 +0200}, + Doi = {10.1021/acs.jctc.8b01205}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b01205}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1939--1956}, + Title = {Reference Energies for Double Excitations}, + Url = {https://doi.org/10.1021/acs.jctc.8b01205}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} + +@article{Gui19, + Author = {Guido, Ciro A. and Caprasecca, Stefano}, + Date-Added = {2019-05-02 12:57:55 +0200}, + Date-Modified = {2019-05-02 12:58:27 +0200}, + Doi = {10.1002/qua.25711}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25711}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited states, linear response, polarizable continuum model, polarizable molecular mechanics, state specific}, + Number = {1}, + Pages = {e25711}, + Title = {On the Description of the Environment Polarization Response to Electronic Transitions}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25711}, + Volume = {119}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25711}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.25711}} + +@article{Kla93, + Abstract = {Starting from the screening in conductors{,} an algorithm for the accurate calculation of dielectric screening effects in solvents is presented{,} which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.}, + Author = {Klamt, A. and Sch{\"u}{\"u}rmann, G.}, + Date-Added = {2019-05-02 11:33:10 +0200}, + Date-Modified = {2019-05-02 11:33:50 +0200}, + Doi = {10.1039/P29930000799}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 2}, + Pages = {799--805}, + Publisher = {The Royal Society of Chemistry}, + Title = {COSMO: a new Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient}, + Url = {http://dx.doi.org/10.1039/P29930000799}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P29930000799}} + +@article{Loo19b, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-04-02 10:03:00 +0200}, + Date-Modified = {2019-11-07 11:28:26 +0100}, + Journal = {ChemPhotoChem}, + Pages = {684--696}, + Title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review}, + Volume = {3}, + Year = {2019}} + +@article{Lou18, + Author = {Louant, Orian and Champagne, Beno{\^\i}t and Li{\'e}geois, Vincent}, + Date-Added = {2019-03-28 18:24:48 +0100}, + Date-Modified = {2019-05-08 07:22:55 +0200}, + Doi = {10.1021/acs.jpca.7b10881}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b10881}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {972--984}, + Title = {Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study}, + Url = {https://doi.org/10.1021/acs.jpca.7b10881}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b10881}} + +@article{Gra19, + Author = {Grabarek, Dawid and Andruni{\'o}w, Tadeusz}, + Date-Added = {2019-03-28 18:15:47 +0100}, + Date-Modified = {2019-03-28 18:15:58 +0100}, + Doi = {10.1021/acs.jctc.8b00769}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00769}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {490--508}, + Title = {Assessment of Functionals for TDDFT Calculations of One- and Two-Photon Absorption Properties of Neutral and Anionic Fluorescent Proteins Chromophores}, + Url = {https://doi.org/10.1021/acs.jctc.8b00769}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00769}} + +@article{Ach18, + Author = {Acharya, Atanu and Chaudhuri, Subhajyoti and Batista, Victor S.}, + Date-Added = {2019-03-28 18:11:12 +0100}, + Date-Modified = {2019-06-22 11:38:07 +0200}, + Doi = {10.1021/acs.jctc.7b01101}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b01101}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {867--876}, + Title = {Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD}, + Url = {https://doi.org/10.1021/acs.jctc.7b01101}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01101}} + +@article{Sav17, + Author = {Savarese, Marika and Raucci, Umberto and Fukuda, Ryoichi and Adamo, Carlo and Ehara, Masahiro and Rega, Nadia and Ciofini, Ilaria}, + Date-Added = {2019-03-28 17:15:44 +0100}, + Date-Modified = {2019-06-22 11:38:54 +0200}, + Doi = {10.1002/jcc.24780}, + Journal = {J. Comput. Chem.}, + Keywords = {excited state proton transfer, functional performance, excited state polarity, TD-DFT}, + Number = {14}, + Pages = {1084--1092}, + Title = {Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surfaces: An Excited State Proton Transfer Reaction as Case Study}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24780}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24780}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.24780}} + +@article{Bee18, + Author = {Beerepoot, Maarten T. P. and Alam, Md. Mehboob and Bednarska, Joanna and Bartkowiak, Wojciech and Ruud, Kenneth and Zale{\'s}ny, Robert}, + Date-Added = {2019-03-28 17:10:50 +0100}, + Date-Modified = {2019-05-08 07:22:42 +0200}, + Doi = {10.1021/acs.jctc.8b00245}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00245}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3677--3685}, + Title = {Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths}, + Url = {https://doi.org/10.1021/acs.jctc.8b00245}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00245}} + +@article{Bed17, + Author = {Bednarska, Joanna and Zale{\'s}ny, Robert and Bartkowiak, Wojciech and O{\'s}mia{\l}owski, Borys and Medved', Miroslav and Jacquemin, Denis}, + Date-Added = {2019-03-28 17:09:30 +0100}, + Date-Modified = {2019-05-08 07:22:28 +0200}, + Doi = {10.1021/acs.jctc.7b00469}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00469}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4347--4356}, + Title = {Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples}, + Url = {https://doi.org/10.1021/acs.jctc.7b00469}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00469}} + +@article{Jac16d, + Author = {Jacquemin, Denis}, + Date-Added = {2019-03-28 17:04:18 +0100}, + Date-Modified = {2019-06-22 11:37:47 +0200}, + Doi = {10.1021/acs.jctc.6b00498}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00498}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3993--4003}, + Title = {Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2}, + Url = {https://doi.org/10.1021/acs.jctc.6b00498}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00498}} + +@article{Ser02, + Author = {Serrano-Andr{\'e}s,Luis and Pou-Am{\'e}rigo,Rosendo and F{\"u}lscher,Markus P. and Borin,Antonio Carlos}, + Date-Added = {2019-03-14 14:01:45 +0100}, + Date-Modified = {2019-11-07 11:29:50 +0100}, + Doi = {10.1063/1.1482706}, + Eprint = {https://doi.org/10.1063/1.1482706}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1649--1659}, + Title = {Electronic Excited States of Conjugated Cyclic Ketones and Thioketones: A Theoretical Study}, + Url = {https://doi.org/10.1063/1.1482706}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1482706}} + +@article{Ser96b, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P. and Roos, Bj{\"o}rn O. and Merch{\'a}n, Manuela}, + Date-Added = {2019-03-07 08:08:05 +0100}, + Date-Modified = {2019-03-07 08:08:16 +0100}, + Doi = {10.1021/jp952809h}, + Eprint = {https://doi.org/10.1021/jp952809h}, + Journal = {J. Phys. Chem.}, + Number = {16}, + Pages = {6484--6491}, + Title = {Theoretical Study of the Electronic Spectrum of Imidazole}, + Url = {https://doi.org/10.1021/jp952809h}, + Volume = {100}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp952809h}} + +@article{Bre17, + Author = {Br\'emond, Eric and Savarese, Marika and Perez-Jimenez, Angel Jose and Sancho-Garcia, Juan Carlos and Adamo, Carlo}, + Date-Added = {2019-03-04 20:14:37 +0100}, + Date-Modified = {2019-03-05 08:54:38 +0100}, + Doi = {10.1021/acs.jctc.7b00627}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00627}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5539--5551}, + Title = {Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases}, + Url = {https://doi.org/10.1021/acs.jctc.7b00627}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00627}} + +@article{Cas00, + Author = {Casida, Mark E. and Salahub, Dennis R.}, + Date-Added = {2019-03-04 10:46:43 +0100}, + Date-Modified = {2019-03-04 10:46:49 +0100}, + Doi = {10.1063/1.1319649}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {8918-8935}, + Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials}, + Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}} + +@article{Lev06b, + Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'inez, Todd J.}, + Date-Added = {2019-03-04 09:20:32 +0100}, + Date-Modified = {2019-03-04 09:20:40 +0100}, + Doi = {10.1080/00268970500417762}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = mar, + Number = {5-7}, + Pages = {1039-1051}, + Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}} + +@article{Ell11, + Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.}, + Date-Added = {2019-03-04 09:20:10 +0100}, + Date-Modified = {2019-03-04 09:20:25 +0100}, + Doi = {10.1016/j.chemphys.2011.03.020}, + File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1}, + Pages = {110-119}, + Title = {Perspectives on Double-Excitations in {{TDDFT}}}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Toz98, + Author = {Tozer, David J. and Handy, Nicholas C.}, + Date-Added = {2019-03-04 09:18:24 +0100}, + Date-Modified = {2019-03-04 09:18:30 +0100}, + Doi = {10.1063/1.477711}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {10180-10189}, + Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues}, + Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities}, + Volume = {109}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}} + +@article{Sob03, + Author = {Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2019-03-04 09:16:56 +0100}, + Date-Modified = {2019-03-04 09:17:01 +0100}, + Doi = {10.1016/S0301-0104(03)00388-4}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {1}, + Pages = {73-83}, + Title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer}, + Volume = {294}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}} + +@article{Loo19a, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-02-28 14:41:12 +0100}, + Date-Modified = {2019-05-08 07:23:16 +0200}, + Doi = {10.1021/acs.jctc.8b01103}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2481--2491}, + Title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Aza18, + Author = {Azarias, Clo{\'e} and Ponce-Vargas, Miguel and Navizet, Isabelle and Fleurat-Lessard, Paul and Romieu, Anthony and Le Guennic, Boris and Richard, Jean-Alexandre and Jacquemin, Denis}, + Date-Added = {2019-02-27 20:49:17 +0100}, + Date-Modified = {2019-02-27 20:49:17 +0100}, + Doi = {10.1039/C8CP01587B}, + Issue = {17}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {12120-12128}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools}, + Url = {http://dx.doi.org/10.1039/C8CP01587B}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP01587B}} + +@article{Bar14e, + Author = {Barton,Dennis and K{\"o}nig,Carolin and Neugebauer,Johannes}, + Date-Added = {2019-02-27 20:43:19 +0100}, + Date-Modified = {2019-02-27 20:43:30 +0100}, + Doi = {10.1063/1.4898665}, + Eprint = {https://doi.org/10.1063/1.4898665}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164115}, + Title = {Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations}, + Url = {https://doi.org/10.1063/1.4898665}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4898665}} + +@article{Kam11, + Author = {Kamarchik, Eugene and Krylov, Anna I.}, + Date-Added = {2019-02-27 20:33:17 +0100}, + Date-Modified = {2019-02-27 20:33:32 +0100}, + Doi = {10.1021/jz101616g}, + Eprint = {https://doi.org/10.1021/jz101616g}, + Journal = {J. Phys. Chem. Lett.}, + Number = {5}, + Pages = {488--492}, + Title = {Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein}, + Url = {https://doi.org/10.1021/jz101616g}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/jz101616g}} + +@article{Ovc14, + Author = {Ovchinnikov, Vasily A. and Sundholm, Dage}, + Date-Added = {2019-02-27 16:25:21 +0100}, + Date-Modified = {2019-02-27 16:25:21 +0100}, + Doi = {10.1039/C3CP55080J}, + Issue = {15}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6931-6941}, + Publisher = {The Royal Society of Chemistry}, + Title = {Coupled-cluster and density functional theory studies of the electronic 0--0 transitions of the DNA bases}, + Url = {http://dx.doi.org/10.1039/C3CP55080J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP55080J}} + +@article{Fuj92, + Author = {Fujita, Keiko and Fujiwara, Takashige and Matsunaga, Kentaro and Ono, Fuminobu and Nakajima, Atsushi and Watanabe, Hironao and Koguchi, Tomohisa and Suzuka, Isamu and Matsuzawa, Hidenori and}, + Date-Added = {2019-02-21 15:47:02 +0100}, + Date-Modified = {2019-02-21 15:47:15 +0100}, + Doi = {10.1021/j100205a023}, + Eprint = {https://doi.org/10.1021/j100205a023}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10693--10697}, + Title = {Electronic spectra of p-dicyanobenzene (p-DCNB), p-DCNB-H2O complex, and p-DCNB dimer in a supersonic jet}, + Url = {https://doi.org/10.1021/j100205a023}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100205a023}} + +@article{Hol15, + Abstract = {The photoabsorption spectra of C4H4O and C4D4O have been measured between ∼5.5 and 17.7eV using a synchrotron radiation-based Fourier transform spectrometer. In addition to several broad bands due to transitions into valence states, the spectra exhibit numerous sharp bands associated with Rydberg states belonging to series converging onto the X̃2A2 or the {\~A}2B1 state limits. Vertical excitation energies and oscillator strengths have been computed using the second- and third-order algebraic-diagrammic construction polarisation propagator methods (ADC(2) and ADC(3)), and the equation-of-motion coupled-cluster method at the level of singles and doubles model (EOM-CCSD). Adiabatic excitation energies have been estimated using previously computed corrections. The theoretical predictions have allowed assignments to be proposed for the Rydberg series observed in the present single-photon absorption spectra and for some additional series, mainly of A2 symmetry, reported in previous multiphoton excitation studies. The assignments of some of the Rydberg series converging onto the {\~A}2B1 state limit have been revised and, guided by our calculations, the principal series is ascribed to the 2b1→nda2 1B2 and 2b1→ndb1 1A1 transitions. f-type Rydberg series, previously observed only in the multiphoton absorption spectrum of furan, have been observed and assigned. Such f-type series, converging onto either the X̃2A2 or the {\~A}2B1 state thresholds, contribute significantly to the single-photon absorption spectrum. Many of the absorption bands associated with Rydberg states display vibrational progressions which resemble those in the corresponding photoelectron band. It appears that some of the structure associated with the 1a2→3pb2 1B1 and 1a2→3pb1 1B2 transitions involves excitation of non-totally symmetric vibrational modes.}, + Author = {D.M.P. Holland and E.A. Seddon and A.B. Trofimov and E.V. Gromov and M. Wormit and A. Dreuw and T. Korona and N. de Oliveira and L.E. Archer and D. Joyeux}, + Date-Added = {2019-02-19 21:41:26 +0100}, + Date-Modified = {2019-10-02 22:48:02 +0200}, + Doi = {https://doi.org/10.1016/j.jms.2015.03.002}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Photoabsorption, Synchrotron radiation, Rydberg states, Ab initio excitation energies, Vibrational progressions}, + Pages = {184--195}, + Title = {A Study of the Excited Electronic States of Normal and Fully Deuterated Furan by Photoabsorption Spectroscopy and High-Level ab initio Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285215000533}, + Volume = {315}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285215000533}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2015.03.002}} + +@article{Rhe09, + Author = {Rhee, Young Min and Casanova, David and Head-Gordon, Martin}, + Date-Added = {2019-02-19 19:58:00 +0100}, + Date-Modified = {2019-03-05 08:53:08 +0100}, + Doi = {10.1021/jp903659u}, + Eprint = {https://doi.org/10.1021/jp903659u}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {10564--10576}, + Title = {Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene}, + Url = {https://doi.org/10.1021/jp903659u}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp903659u}} + +@article{Ang01, + Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.}, + Date-Added = {2019-02-18 17:41:24 +0100}, + Date-Modified = {2019-02-18 17:41:32 +0100}, + Doi = {10.1063/1.1361246}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {23}, + Pages = {10252--10264}, + Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}} + +@inbook{Roo96, + Author = {Roos, B. O. and Andersson, K. and Fulscher, M. P. and Malmqvist, P.-A. and {Serrano-Andr\'es}, L.}, + Date-Added = {2019-02-18 11:03:35 +0100}, + Date-Modified = {2019-08-19 13:16:34 +0200}, + Editor = {I. Prigogine and S. A. Rice}, + Pages = {219--331}, + Publisher = {Wiley, New York}, + Title = {Adv. Chem. Phys.}, + Volume = {XCIII}, + Year = {1996}} + +@article{Oku86, + Author = {Okuyama, Katsuhiko and Kakinuma, Takeo and Fujii, Masaaki and Mikami, Naohiko and Ito, Mitsuo}, + Date-Added = {2019-02-11 15:36:12 +0100}, + Date-Modified = {2019-02-11 15:36:24 +0100}, + Doi = {10.1021/j100408a025}, + Eprint = {https://doi.org/10.1021/j100408a025}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {3948--3952}, + Title = {Electronic spectra of 1,2,4,5-tetrafluorobenzene in a supersonic jet: butterfly tunneling in the excited state}, + Url = {https://doi.org/10.1021/j100408a025}, + Volume = {90}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100408a025}} + +@article{Fuj02, + Author = {Fujita, Keiko and Fujiwara, Takashige and Matsunaga, Kentaro and Ono, Fuminobu and Nakajima, Atsushi and Watanabe, Hironao and Koguchi, Tomohisa and Suzuka, Isamu and Matsuzawa, Hidenori and}, + Date-Added = {2019-02-11 15:16:58 +0100}, + Date-Modified = {2019-02-11 15:17:17 +0100}, + Doi = {10.1021/j100205a023}, + Eprint = {https://doi.org/10.1021/j100205a023}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10693--10697}, + Title = {Electronic spectra of p-dicyanobenzene (p-DCNB), p-DCNB-H2O complex, and p-DCNB dimer in a supersonic jet}, + Url = {https://doi.org/10.1021/j100205a023}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100205a023}} + +@article{Meh15, + Author = {Mehta-Hurt, Deepali N. and Korn, Joseph A. and Gutberlet, Anna K. and Zwier, Timothy S.}, + Date-Added = {2019-02-11 15:12:37 +0100}, + Date-Modified = {2019-02-11 15:12:54 +0100}, + Doi = {10.1021/acs.jpca.5b00099}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b00099}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25699407}, + Number = {12}, + Pages = {2863--2877}, + Title = {Vibronic Spectroscopy of a Nitrile/Isonitrile Isoelectronic Pair: para-Diisocyanobenzene and para-Isocyanobenzonitrile}, + Url = {https://doi.org/10.1021/acs.jpca.5b00099}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b00099}} + +@article{Ste03, + Author = {Stearns, Jaime A. and Zwier, Timothy S.}, + Date-Added = {2019-02-11 13:47:02 +0100}, + Date-Modified = {2019-02-11 13:47:14 +0100}, + Doi = {10.1021/jp035168w}, + Eprint = {https://doi.org/10.1021/jp035168w}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10717--10724}, + Title = {Infrared and Ultraviolet Spectroscopy of Jet-Cooled ortho-, meta-, and para-Diethynylbenzene}, + Url = {https://doi.org/10.1021/jp035168w}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp035168w}} + +@article{Hum93, + Author = {Humphrey,Susan J. and Pratt,David W.}, + Date-Added = {2019-02-11 13:25:37 +0100}, + Date-Modified = {2019-02-11 13:26:46 +0100}, + Doi = {10.1063/1.466008}, + Eprint = {https://doi.org/10.1063/1.466008}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {5078--5086}, + Title = {High Resolution $S_1 \leftarrow S_0$ Fluorescence Excitation Spectra of Hydroquinone. Distinguishing the \emph{cis} and \emph{trans} Rotamers by their Nuclear Spin Statistical Weights}, + Url = {https://doi.org/10.1063/1.466008}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.466008}} + +@article{Li07b, + Author = {Li, Yongjian and Wan, Jian and Xu, Xin}, + Date-Added = {2019-01-28 16:20:23 +0100}, + Date-Modified = {2019-01-28 16:21:25 +0100}, + Doi = {10.1002/jcc.20555}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20555}, + Journal = {J. Comput. Chem.}, + Keywords = {SAC-CI, excited states, benzene, pyrimidine, pyrazine}, + Number = {10}, + Pages = {1658--1667}, + Title = {Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster---Configuration interaction method}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20555}, + Volume = {28}, + Year = {2007}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20555}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.20555}} + +@article{Sin96, + Author = {Sinclair,Wayne E. and Pratt,David W.}, + Date-Added = {2019-01-18 16:46:04 +0100}, + Date-Modified = {2019-01-18 16:46:18 +0100}, + Doi = {10.1063/1.472710}, + Eprint = {https://doi.org/10.1063/1.472710}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {7942--7956}, + Title = {Structure and vibrational dynamics of aniline and aniline--Ar from high resolution electronic spectroscopy in the gas phase}, + Url = {https://doi.org/10.1063/1.472710}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472710}} + +@article{Ohm88, + Author = {Ohmori, Nobuaki and Suzuki, Toshinori and Ito, Mitsuo}, + Date-Added = {2019-01-15 14:30:12 +0100}, + Date-Modified = {2019-01-15 14:30:30 +0100}, + Doi = {10.1021/j100316a019}, + Eprint = {https://doi.org/10.1021/j100316a019}, + Journal = {J. Phys. Chem.}, + Number = {5}, + Pages = {1086--1093}, + Title = {Why does intersystem crossing occur in isolated molecules of benzaldehyde, acetophenone, and benzophenone?}, + Url = {https://doi.org/10.1021/j100316a019}, + Volume = {92}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100316a019}} + +@article{McD91b, + Author = {McDiarmid, Ruth and Sabljic, A.}, + Date-Added = {2019-01-05 12:45:46 +0100}, + Date-Modified = {2019-10-02 18:07:03 +0200}, + Doi = {10.1021/j100170a014}, + Eprint = {https://doi.org/10.1021/j100170a014}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {6455--6462}, + Title = {Analysis of the Absorption Spectrum of the 195-nm Region of Cyclopentadiene}, + Url = {https://doi.org/10.1021/j100170a014}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100170a014}} + +@article{Sab92, + Author = {Sabljic, A. and McDiarmid, Ruth and Gedanken, Aharon}, + Date-Added = {2019-01-05 12:37:01 +0100}, + Date-Modified = {2019-01-05 12:37:48 +0100}, + Doi = {10.1021/j100185a011}, + Eprint = {https://doi.org/10.1021/j100185a011}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {2442--2448}, + Title = {A Two-Photon Resonant Multiphoton Ionization Study of the 3p-Rydberg $\leftarrow \tilde{X}$ Transitions of Cyclopentadiene}, + Url = {https://doi.org/10.1021/j100185a011}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100185a011}} + +@article{McD85, + Author = {McDiarmid,R. and Sablji{\'c},A. and Doering,J. P.}, + Date-Added = {2019-01-05 12:19:07 +0100}, + Date-Modified = {2019-10-02 22:44:36 +0200}, + Doi = {10.1063/1.449304}, + Eprint = {https://doi.org/10.1063/1.449304}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2147--2152}, + Title = {Valence Transitions in 1,3-Cyclopentadiene, 1,3-Cyclohexadiene, and 1,3-Cycloheptadiene}, + Url = {https://doi.org/10.1063/1.449304}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}} + +@article{Fru79, + Author = {Frueholz,Robert P. and Flicker,Wayne M. and Mosher,Oren A. and Kuppermann,Aron}, + Date-Added = {2019-01-05 12:07:09 +0100}, + Date-Modified = {2019-10-02 22:44:17 +0200}, + Doi = {10.1063/1.437626}, + Eprint = {https://doi.org/10.1063/1.437626}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {2003--2013}, + Title = {Electronic Spectroscopy of 1,3-Cyclopentadiene, 1,3-Cyclohexadiene and 1,3-Cycloheptadiene by Electron Impact}, + Url = {https://doi.org/10.1063/1.437626}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.437626}} + +@article{Joh79, + Author = {Johnson,Kenneth E. and Johnston, David B. and Lipsky, Sanford}, + Date-Added = {2019-01-05 11:31:07 +0100}, + Date-Modified = {2019-01-05 11:31:47 +0100}, + Doi = {10.1063/1.437935}, + Eprint = {https://doi.org/10.1063/1.437935}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3844--3858}, + Title = {The Electron Impact Spectra of Some Monoâ€Olefinic Hydrocarbons}, + Url = {https://doi.org/10.1063/1.437935}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.437935}} + +@article{Pal87, + Abstract = {VUV (6.2--9 eV) and electron scattering spectra (1--9 eV) have been recorded for 2-methylpropene (isobutene). Also, electronic states of the molecule, including the ground state and cationic states, have been investigated using ab initio multi-reference configuration interaction calculations. Some Koopmans-type in the UV photoelectron spectrum are reassigned and a number of shake-up states computed. In the electronic spectrum, Rydberg excited have been assigned and a second valence excited state (σ Ï€*) located within about 1 eV of the V(ππ*) state. The experiments show, and theory confirms, that the Rydberg R(Ï€3s) state has a positive electron affinity. Some interesting correlations between ionisation energies, energies of shake-up state electronic excitation energies are identified.}, + Author = {Michael H. Palmer and Allan J. Beveridge and Isobel C. Walker and Taher M. Abuain}, + Date-Added = {2019-01-05 11:22:26 +0100}, + Date-Modified = {2019-08-19 14:07:59 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(87)80096-4}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {51--63}, + Title = {Electronic and Cationic States of 2-Methylpropene (Isobutene) Studied by VUV Absorption, Scattered Electron Spectroscopy and ab Initio Multireference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010487800964}, + Volume = {117}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010487800964}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(87)80096-4}} + +@article{Kar93b, + Abstract = {The laser-induced fluorescence spectrum of SiCl2 in the near-ultraviolet has been recorded using the pyrolysis jet technique. Pyrolysis of SiHCl3 has been shown to be an effective method of producing SiCl2 for spectroscopic studies. The spectra show resolved rotational subband structure and chlorine isotope effects. The fundamental vibrational frequencies are ν″1 = 521.6 cm--1, ν″2 = 200.6 cm--1, ν′1 = 428.9 cm--1 and ν′2 = 149.8 cm--1, and the band origin is at 30013.5 cm--1. By comparing with the analogous spectra of CCl2 and GeCl2, the band system is assigned to the {\~A} 1B1-X1A1 electronic transition.}, + Author = {J. Karolczak and Dennis J. Clouthier}, + Date-Added = {2018-12-24 13:51:24 +0100}, + Date-Modified = {2020-01-08 17:11:49 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(93)85093-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {409--415}, + Title = {Pyrolysis Jet Spectroscopy of Dichlorosilylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261493850934}, + Volume = {201}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261493850934}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)85093-4}} + +@article{Kar93, + Author = {Karolczak,J. and Joo,D. L. and Clouthier,Dennis J.}, + Date-Added = {2018-12-24 13:39:05 +0100}, + Date-Modified = {2020-01-08 14:55:44 +0100}, + Doi = {10.1063/1.465313}, + Eprint = {https://doi.org/10.1063/1.465313}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1447--1456}, + Title = {The Electronic Spectrum of Chlorofluorocarbene}, + Url = {https://doi.org/10.1063/1.465313}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465313}} + +@article{Har95, + Author = {Harper,Warren W. and Karolczak,J. and Clouthier,Dennis J. and Ross,Stephen C.}, + Date-Added = {2018-12-24 12:40:09 +0100}, + Date-Modified = {2018-12-24 12:40:34 +0100}, + Doi = {10.1063/1.469789}, + Eprint = {https://doi.org/10.1063/1.469789}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {883--891}, + Title = {Chemical reaction jet spectroscopy, molecular structure, and the bending potential of the $\tilde{A} ^1A^"$ state of monofluorosilylene (HSiF)}, + Url = {https://doi.org/10.1063/1.469789}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469789}} + +@article{Yan19, + Abstract = {2-(2-Hydroxyphenyl) benzothiazole molecule was synthesized in experiment (Xu et al., 2017), under solvent environments molecular photophysical phenomena were observed, while this experimental work failed to qualitatively unveil the effect of solvent environments on photophysical and photochemical properties. For the first time the mechanism of excited-state intramolecular proton transfer and solvatochromic effect were in depth investigated based on time-dependent density functional theory methods in this research. Calculated absorption and emission spectra peaks were very agreement with the relative values that observed in experiment. Upon photo-excitation process the frontier molecular orbitals and charge-transfer excitation degree were portrayed and analyzed in different solvents, unraveling the solvatochromic effect on spectral properties. Optimal normal HBT-H, isomer HBT-T and anion HBT-A structures were calculated in different solvents, the decreasing order of intramolecular hydrogen bond strength (PhMe > CH3Cl > CH2Cl2 > ACN > DMF) under different solvents were obtained by comparing the bond parameters of hydrogen bond and corresponding infrared vibrational frequencies. More importantly, calculated Hirshfeld charges of donor and acceptor atoms essentially explained the effect of solvent polarities on excited-state intramolecular hydrogen-bond intensity. Because hydrogen bond interaction offered driving force for proton transfer reactions, the effect of solvent polarities on excited state intramolecular proton transfer reaction mechanism was further explained by calculating reactive activation energies.}, + Author = {Yunfan Yang and Yunpeng Chen and Yu Zhao and Wei Shi and Fengcai Ma and Yongqing Li}, + Date-Added = {2018-12-10 16:30:30 +0100}, + Date-Modified = {2018-12-10 16:30:43 +0100}, + Doi = {https://doi.org/10.1016/j.jlumin.2018.10.077}, + Issn = {0022-2313}, + Journal = {J. Luminesc.}, + Keywords = {Excited state hydrogen bond, Excited state intramolecular proton transfer, Solvatochromic effect, Photophysical properties}, + Pages = {326--334}, + Title = {Under different solvents excited-state intramolecular proton transfer mechanism and solvatochromic effect of 2-(2-hydroxyphenyl) benzothiazole molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231318316235}, + Volume = {206}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231318316235}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jlumin.2018.10.077}} + +@article{Li18, + Author = {Li, Yongqing and Ma, Yanzhen and Yang, Yunfan and Shi, Wei and Lan, Ruifang and Guo, Qiang}, + Date-Added = {2018-12-10 16:28:51 +0100}, + Date-Modified = {2018-12-10 16:28:58 +0100}, + Doi = {10.1039/C7CP06987A}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4208--4215}, + Publisher = {The Royal Society of Chemistry}, + Title = {Effects of different substituents of methyl 5-R-salicylates on the excited state intramolecular proton transfer process}, + Url = {http://dx.doi.org/10.1039/C7CP06987A}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP06987A}} + +@article{Ma17, + Author = {Ma, Yanzhen and Yang, Yunfan and Lan, Ruifang and Li, Yongqing}, + Date-Added = {2018-12-10 16:26:52 +0100}, + Date-Modified = {2018-12-10 16:27:07 +0100}, + Doi = {10.1021/acs.jpcc.7b01726}, + Eprint = {https://doi.org/10.1021/acs.jpcc.7b01726}, + Journal = {J. Phys. Chem. C}, + Number = {27}, + Pages = {14779--14786}, + Title = {Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons}, + Url = {https://doi.org/10.1021/acs.jpcc.7b01726}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.7b01726}} + +@article{Hor79, + Abstract = {The vibronic nÏ€* singlet spectra of p-benzoquinone-h4 and p-benzoquinone-d4 have been observed in a supersonic jet and some as yet unknown excited state fundamentals in the vapor phase have been assigned. The electric dipole forbidden, magnetic dipole allowed origin of the 1B1g ↠1Ag transition is observed at 20045 cm--1. The origin of the1Au ↠1Ag, transition has been indirectly determined at 19991 cm--1 from the vibronic excitation spectra. Neither shows a deuterium shift.}, + Author = {Gerard Ter Horst and Jan Kommandeur}, + Date-Added = {2018-11-28 14:13:07 +0100}, + Date-Modified = {2018-11-28 14:13:21 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(79)80126-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {287--293}, + Title = {The singlet nÏ€* states of para-benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Volume = {44}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(79)80126-3}} + +@article{Kni88, + Author = {Knight,Alan E. W. and Kable,Scott H.}, + Date-Added = {2018-11-28 10:42:07 +0100}, + Date-Modified = {2020-01-02 08:23:57 +0100}, + Doi = {10.1063/1.455292}, + Eprint = {https://doi.org/10.1063/1.455292}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7139--7160}, + Title = {The $S_1 - S_0 (^1B_{2u} - ^1Ag)$ transition of pâ€difluorobenzene cooled in a supersonic free jet expansion. Excitation and dispersed fluorescence spectra, vibrational assignments, Fermi resonances, and forbidden transitions}, + Url = {https://doi.org/10.1063/1.455292}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455292}} + +@article{But07, + Author = {Butler,Phillip and Moss,David B. and Yin,Hongming and Schmidt,Timothy W. and Kable,Scott H.}, + Date-Added = {2018-11-28 10:39:59 +0100}, + Date-Modified = {2018-11-28 10:40:42 +0100}, + Doi = {10.1063/1.2759931}, + Eprint = {https://doi.org/10.1063/1.2759931}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094303}, + Title = {Spectroscopy of the $\tilde{A}(^1B_2)--\tilde{X}(^1A_1)$ transition of jet-cooled fluorobenzene: Laser-induced fluorescence, dispersed fluorescence, and pathological Fermi resonances}, + Url = {https://doi.org/10.1063/1.2759931}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2759931}} + +@article{Nib03, + Author = {Nibu, Yoshinori and Okabe, Chie and Shimada, Hiroko}, + Date-Added = {2018-11-28 10:18:58 +0100}, + Date-Modified = {2018-11-28 10:19:12 +0100}, + Doi = {10.1021/jp021897k}, + Eprint = {https://doi.org/10.1021/jp021897k}, + Journal = {J. Phys. Chem. A}, + Number = {12}, + Pages = {1945--1954}, + Title = {Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine--Water Clusters}, + Url = {https://doi.org/10.1021/jp021897k}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp021897k}} + +@article{Hor67, + Abstract = {The ultraviolet absorption spectra of furan, thiophene and pyrrole were investigated in order to clarify the origin of the long wavelength absorptions. In all three cases it could be shown that they are brought about by impurities. The remaining very low intensity long wavelength shoulder should be ascribed to singlet-triplet transitions. An interpretation of the electronic spectra of the five-membered heterocyclic compounds is given. These compounds may be divided into two groups having cyclopentadiene or furan like spectra respectively, according to the position of the Ï€ → Ï€* transitions depending on the electron affinities of the hetero atoms.}, + Author = {G. Horv{\`a}th and {\'A}.I. Kiss}, + Date-Added = {2018-11-26 15:52:15 +0100}, + Date-Modified = {2019-10-02 22:53:11 +0200}, + Doi = {https://doi.org/10.1016/0584-8539(67)80018-7}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {4}, + Pages = {921--924}, + Title = {The Electronic Spectra of Five-membered Heterocyclic Compounds}, + Url = {http://www.sciencedirect.com/science/article/pii/0584853967800187}, + Volume = {23}, + Year = {1967}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0584853967800187}, + Bdsk-Url-2 = {https://doi.org/10.1016/0584-8539(67)80018-7}} + +@article{Bav76, + Author = {Mario Bavia and Franco Bertinelli and Carlo Taliani and Carlo Zauli}, + Date-Added = {2018-11-26 15:47:14 +0100}, + Date-Modified = {2019-10-02 22:53:39 +0200}, + Doi = {10.1080/00268977600100361}, + Eprint = {https://doi.org/10.1080/00268977600100361}, + Journal = {Mol. Phys.}, + Number = {2}, + Pages = {479--489}, + Publisher = {Taylor & Francis}, + Title = {The Electronic Spectrum of Pyrrole in the Vapour and Crystal}, + Url = {https://doi.org/10.1080/00268977600100361}, + Volume = {31}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977600100361}} + +@article{Fli76b, + Abstract = {Low-lying triplet electronic states have been detected in furan, thiophene, and pyrrole by the method of variable-angle, electron-impact spectroscopy. Singlet → triplet transitions occur with maximum intensity at 3.99 eV and 5.22 eV in furan, 3.75 eV and 4.62 eV in thiophene, and 4.21 eV in pyrrole. A weak transition at 5.22 eV in pyrrole is assigned as the lowest observed singlet → singlet excitation in that molecule.}, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2018-11-26 15:45:23 +0100}, + Date-Modified = {2019-10-02 22:35:07 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(76)80023-1}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {489--492}, + Title = {Triplet States of Furan, Thiophene, and Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476800231}, + Volume = {38}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476800231}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)80023-1}} + +@article{Bar09c, + Author = {Barbatti, Mario and Aquino, Ad{\'e}lia J. A. and Lischka, Hans and Schriever, Christian and Lochbrunner, Stefan and Riedle, Eberhard}, + Date-Added = {2018-11-23 10:08:46 +0100}, + Date-Modified = {2018-11-23 10:08:46 +0100}, + Doi = {10.1039/B814255F}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1406-1415}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems}, + Url = {http://dx.doi.org/10.1039/B814255F}, + Volume = {11}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B814255F}} + +@article{Bud18, + Author = {Budz{\'a}k, {\v S}imon and Jacquemin, Denis}, + Date-Added = {2018-11-23 10:01:23 +0100}, + Date-Modified = {2018-11-23 10:01:23 +0100}, + Doi = {10.1039/C8CP04356F}, + Issue = {38}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {25031-25038}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study}, + Url = {http://dx.doi.org/10.1039/C8CP04356F}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP04356F}} + +@article{Cam99b, + Author = {Cammi,Roberto and Mennucci,Benedetta}, + Date-Added = {2018-11-19 18:11:45 +0100}, + Date-Modified = {2018-11-19 18:11:58 +0100}, + Doi = {10.1063/1.478861}, + Eprint = {https://doi.org/10.1063/1.478861}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {9877--9886}, + Title = {Linear response theory for the polarizable continuum model}, + Url = {https://doi.org/10.1063/1.478861}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478861}} + +@article{Cos01, + Author = {Cossi,Maurizio and Barone,Vincenzo}, + Date-Added = {2018-11-19 18:10:53 +0100}, + Date-Modified = {2018-11-19 18:11:11 +0100}, + Doi = {10.1063/1.1394921}, + Eprint = {https://doi.org/10.1063/1.1394921}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4708--4717}, + Title = {Time-dependent density functional theory for molecules in liquid solutions}, + Url = {https://doi.org/10.1063/1.1394921}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1394921}} + +@article{Car06, + Author = {Caricato,Marco and Mennucci,Benedetta and Tomasi,Jacopo and Ingrosso,Francesca and Cammi,Roberto and Corni,Stefano and Scalmani,Giovanni}, + Date-Added = {2018-11-19 18:09:44 +0100}, + Date-Modified = {2018-11-19 18:09:57 +0100}, + Doi = {10.1063/1.2183309}, + Eprint = {https://doi.org/10.1063/1.2183309}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124520}, + Title = {Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory}, + Url = {https://doi.org/10.1063/1.2183309}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2183309}} + +@article{Jac12a, + Abstract = {We investigate the efficiency of several partial atomic charge models (Mulliken{,} Hirshfeld{,} Bader{,} Natural{,} Merz--Kollman and ChelpG) for investigating the through-space charge-transfer in push--pull organic compounds with Time-Dependent Density Functional Theory approaches. The results of these models are compared to benchmark values obtained by determining the difference of total densities between the ground and excited states. Both model push--pull oligomers and two classes of ``real-life'' organic dyes (indoline and diketopyrrolopyrrole) used as sensitisers in solar cell applications have been considered. Though the difference of dipole moments between the ground and excited states is reproduced by most approaches{,} no atomic charge model is fully satisfactory for reproducing the distance and amount of charge transferred that are provided by the density picture. Overall{,} the partitioning schemes fitting the electrostatic potential (e.g. Merz--Kollman) stand as the most consistent compromises in the framework of simulating through-space charge-transfer{,} whereas the other models tend to yield qualitatively inconsis}, + Author = {Jacquemin, Denis and Bahers, Tangui Le and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2018-11-19 18:09:10 +0100}, + Date-Modified = {2018-11-19 18:09:18 +0100}, + Doi = {10.1039/C2CP40261K}, + Issue = {16}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5383--5388}, + Publisher = {The Royal Society of Chemistry}, + Title = {What is the ``best'' atomic charge model to describe through-space charge-transfer excitations?}, + Url = {http://dx.doi.org/10.1039/C2CP40261K}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP40261K}} + +@article{Leb11c, + Author = {Le Bahers, Tangui and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2018-11-19 18:06:56 +0100}, + Date-Modified = {2018-11-19 18:07:22 +0100}, + Doi = {10.1021/ct200308m}, + Eprint = {https://doi.org/10.1021/ct200308m}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 26606624}, + Number = {8}, + Pages = {2498--2506}, + Title = {A Qualitative Index of Spatial Extent in Charge-Transfer Excitations}, + Url = {https://doi.org/10.1021/ct200308m}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct200308m}} + +@article{Win13, + Abstract = {In the present study a benchmark set of medium-sized and large aromatic organic molecules with 10--78 atoms is presented. For this test set 0--0 transition energies measured in supersonic jets are compared to those calculated with DFT and the B3LYP functional{,} ADC(2){,} CC2 and the spin-scaled CC2 variants SOS-CC2 and SCS-CC2. Geometries of the ground and excited states have been optimized with these methods in polarized triple zeta basis sets. Zero-point vibrational corrections have been calculated with the same methods and basis sets. In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec}, + Author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H{\"a}ttig, Christof}, + Date-Added = {2018-11-19 18:06:38 +0100}, + Date-Modified = {2019-06-22 11:36:03 +0200}, + Doi = {10.1039/C2CP42694C}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6623-6630}, + Publisher = {The Royal Society of Chemistry}, + Title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP{,} ADC(2){,} CC2{,} SOS-CC2 and SCS-CC2 Compared to High-resolution Gas-Phase Data}, + Url = {http://dx.doi.org/10.1039/C2CP42694C}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP42694C}} + +@article{Tom05, + Author = {Tomasi, Jacopo and Mennucci, Benedetta and Cammi, Roberto}, + Date-Added = {2018-11-19 18:04:36 +0100}, + Date-Modified = {2018-11-19 18:04:47 +0100}, + Doi = {10.1021/cr9904009}, + Eprint = {https://doi.org/10.1021/cr9904009}, + Journal = {Chem. Rev.}, + Note = {PMID: 16092826}, + Number = {8}, + Pages = {2999--3094}, + Title = {Quantum Mechanical Continuum Solvation Models}, + Url = {https://doi.org/10.1021/cr9904009}, + Volume = {105}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr9904009}} + +@article{Jac15b, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2018-11-19 18:03:42 +0100}, + Date-Modified = {2019-03-05 12:28:28 +0100}, + Doi = {10.1021/acs.jctc.5b00619}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b00619}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5340--5359}, + Title = {0--0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, + Url = {https://doi.org/10.1021/acs.jctc.5b00619}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00619}} + +@article{Zha08, + Author = {Zhao, Yan and Truhlar, Donald G.}, + Date-Added = {2018-11-19 18:01:47 +0100}, + Date-Modified = {2018-11-19 18:01:58 +0100}, + Doi = {10.1021/ar700111a}, + Eprint = {https://doi.org/10.1021/ar700111a}, + Journal = {Acc. Chem. Res.}, + Note = {PMID: 18186612}, + Number = {2}, + Pages = {157--167}, + Title = {Density Functionals with Broad Applicability in Chemistry}, + Url = {https://doi.org/10.1021/ar700111a}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/ar700111a}} + +@article{Lau14b, + Abstract = {Recently{,} the spectroscopic signatures of amino-substituted benzothiadiazoles were investigated by complementary experimental and theoretical approaches [Neto et al.{,} RSC Adv.{,} 2012{,} 2{,} 1524--1532]. It was concluded that these molecules were exhibiting excited-state intramolecular proton transfer. In this communication{,} we revisit these results using a state-of-the-art time-dependent density functional theory approach which provides a complete explanation to the spectroscopic observations.}, + Author = {Laurent, Ad\`ele D. and Houari, Ym\`ene and Carvalho, Pedro H. P. R. and Neto, Brenno A. D. and Jacquemin, Denis}, + Date-Added = {2018-11-19 17:59:56 +0100}, + Date-Modified = {2018-11-19 17:59:56 +0100}, + Doi = {10.1039/C4RA00991F}, + Issue = {27}, + Journal = {RSC Adv.}, + Pages = {14189--14192}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT or not ESIPT? Revisiting Recent Results on 2{,}1{,}3-benzothiadiazole Under the TD-DFT Light}, + Url = {http://dx.doi.org/10.1039/C4RA00991F}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA00991F}} + +@article{Aqu05, + Author = {Aquino, Adelia J. A. and Lischka, Hans and H{\"a}ttig, Christof}, + Date-Added = {2018-11-19 17:56:01 +0100}, + Date-Modified = {2018-11-19 17:56:17 +0100}, + Doi = {10.1021/jp050288k}, + Eprint = {https://doi.org/10.1021/jp050288k}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 16833649}, + Number = {14}, + Pages = {3201--3208}, + Title = {Excited-State Intramolecular Proton Transfer:  A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/jp050288k}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp050288k}} + +@article{Ben14, + Abstract = {Abstract The synthesis, structural, and photophysical properties of a new series of original dyes based on 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) is reported. Upon photoexcitation, these dyes exhibit intense dual fluorescence with contribution from the enol (E*) and the keto (K*) emission, with K* being formed through excited-state intramolecular proton transfer (ESIPT). We show that the ratio of emission intensity E*/K* can be fine-tuned by judiciously decorating the molecular core with electron-donating or -attracting substituents. Push--pull dyes 9 and 10 functionalized by a strong donor (nNBu2) and a strong acceptor group (CF3 and CN, respectively) exhibit intense dual emission, particularly in apolar solvents such as cyclohexane in which the maximum wavelength of the two bands is the more strongly separated. Moreover, all dyes exhibit strong solid-state dual emission in a KBr matrix and polymer films with enhanced quantum yields reaching up to 54 \%. A wise selection of substituents led to white emission both in solution and in the solid state. Finally, these experimental results were analyzed by time-dependent density functional theory (TD-DFT) calculations, which confirm that, on the one hand, only E* and K* emission are present (no rotamer) and, on the other hand, the relative free energies of the two tautomers in the excited state guide the ratio of the E*/K* emission intensities.}, + Author = {Benelhadj, Karima and Muzuzu, Wenziz and Massue, Julien and Retailleau, Pascal and Charaf-Eddin, Azzam and Laurent, Ad{\`e}le D. and Jacquemin, Denis and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2018-11-19 17:53:08 +0100}, + Date-Modified = {2018-11-19 17:53:45 +0100}, + Doi = {10.1002/chem.201402717}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.201402717}, + Journal = {Chem. Eur. J.}, + Keywords = {density functional calculations, fluorescence, heterocycles, luminescence, white emitters}, + Number = {40}, + Pages = {12843--12857}, + Title = {White Emitters by Tuning the Excited-State Intramolecular Proton-Transfer Fluorescence Emission in 2-(2′-Hydroxybenzofuran)benzoxazole Dyes}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201402717}, + Volume = {20}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201402717}, + Bdsk-Url-2 = {https://doi.org/10.1002/chem.201402717}} + +@article{Wel56, + Abstract = {Abstract Die Salizyls{\"a}ure und ihr Methylester zeigen --- im Gegensatz zu den entsprechenden Methoxyverbindungen --- eine ungew{\"o}hnlich gro{\ss}e Stokessche Verschiebung der Fluoreszenz. In unpolaren L{\"o}sungsmitteln tritt au{\ss}erdem noch eine kurzwellige Komponente mit normaler Stokesscher Verschiebung auf. Diese Erscheinungen werden durch einen innermolekularen Protonen{\"u}bergang im angeregten Zustand als Folge der ver{\"a}nderten Elektronenstruktur gedeutet. Die Bedeutung dieses Vorgangs, der auch bei ---180 $\,^{\circ}$C noch stattfindet, wird diskutiert.}, + Author = {Weller, Albert}, + Date-Added = {2018-11-19 17:50:01 +0100}, + Date-Modified = {2018-11-19 17:53:53 +0100}, + Doi = {10.1002/bbpc.19560600938}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/bbpc.19560600938}, + Journal = {Z.Elektrochem.}, + Number = {9â€-10}, + Pages = {1144--1147}, + Title = {Innermolekularer Protonenubergang im angeregten Zustand}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/bbpc.19560600938}, + Volume = {60}, + Year = {1956}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/bbpc.19560600938}, + Bdsk-Url-2 = {https://doi.org/10.1002/bbpc.19560600938}} + +@article{Spr09, + Author = {Springer, Mitchell G. and Hlavacek, Nikolaus C. and Jagusch, Sydney P. and Johnson, Andrew R. and Drucker, Stephen}, + Date-Added = {2018-11-18 00:17:43 +0100}, + Date-Modified = {2018-11-18 00:18:16 +0100}, + Doi = {10.1021/jp9041364}, + Eprint = {https://doi.org/10.1021/jp9041364}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19735120}, + Number = {47}, + Pages = {13318--13326}, + Title = {Cavity Ringdown Spectrum of the $T_1(n,\pi^\star) \rightarrow S_0$ Transition of 4-Cyclopentene-1,3-dione}, + Url = {https://doi.org/10.1021/jp9041364}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp9041364}} + +@article{Fis03b, + Author = {Fischer, Gad and Cai, Zheng-Li and Reimers, Jeffrey R. and Wormell, Paul}, + Date-Added = {2018-11-14 23:08:05 +0100}, + Date-Modified = {2018-11-14 23:08:26 +0100}, + Doi = {10.1021/jp0221385}, + Eprint = {https://doi.org/10.1021/jp0221385}, + Journal = {J. Phys. Chem. A}, + Number = {17}, + Pages = {3093--3106}, + Title = {Singlet and Triplet Valence Excited States of Pyrimidine}, + Url = {https://doi.org/10.1021/jp0221385}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0221385}} + +@article{Rib99, + Author = {Ribblett,Jason W. and Borst,David R. and Pratt,David W.}, + Date-Added = {2018-11-13 12:18:36 +0100}, + Date-Modified = {2018-11-13 12:18:56 +0100}, + Doi = {10.1063/1.480186}, + Eprint = {https://doi.org/10.1063/1.480186}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {8454--8461}, + Title = {Styrene and phenylacetylene: Electronic effects of conjugating substituents ``off'' and ``on'' the axis of a benzene ring}, + Url = {https://doi.org/10.1063/1.480186}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480186}} + +@article{Ott95, + Author = {Ottinger, Ch. and Vilesov, A. F.}, + Date-Added = {2018-11-10 09:48:47 +0100}, + Date-Modified = {2018-11-10 09:50:30 +0100}, + Journal = {Z. Phys. Chem.}, + Number = {1-2}, + Pages = {111-117}, + Title = {Collision-Induced Vibrational Relaxation of Pyrazine $T_1$ Observed in Spectrally Resolved Phosphorescence from a Beam}, + Volume = {188}, + Year = {1995}} + +@article{Oht83, + Abstract = {The phosphorescence of s-triazine vapor has been observed by means of time-resolved emission spectroscopy. The phosphorescence spectrum is diffuse with a faint vibronic structure in the shorter-wavelength region. The phosphorescence quantum yield is 3.0 × 10--5 for excitation at the 620 absorption band of the S0 → S1 transition, and the lifetime is 7.1 × 10--6 s.}, + Author = {Nobuhiro Ohta and Masahisa Fujita and Takeshi Takemura and Yoshio Shindo and Hiroaki Baba}, + Date-Added = {2018-11-10 09:32:25 +0100}, + Date-Modified = {2018-11-10 09:32:45 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(83)87188-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {81--84}, + Title = {Phosphorescence of $s$-Triazine Vapor}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483871887}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483871887}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87188-7}} + +@article{Koy71, + Author = {M. Koyanagi and Y. Kogo and Y. Kanda}, + Date-Added = {2018-11-08 14:24:09 +0100}, + Date-Modified = {2018-11-08 14:24:41 +0100}, + Doi = {10.1080/00268977100100711}, + Eprint = {https://doi.org/10.1080/00268977100100711}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {747--750}, + Publisher = {Taylor & Francis}, + Title = {Phosphorescence from the two Triplet States of $p$-Benzoquinone and Toluquinone Vapour}, + Url = {https://doi.org/10.1080/00268977100100711}, + Volume = {20}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977100100711}} + +@article{Mot99, + Author = {Motylewski,Tomasz and Vaizert,Olga and Giesen,Thomas F. and Linnartz,Harold and Maier,John P.}, + Date-Added = {2018-11-02 20:50:07 +0100}, + Date-Modified = {2018-11-02 20:50:57 +0100}, + Doi = {10.1063/1.479918}, + Eprint = {https://doi.org/10.1063/1.479918}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {6161--6163}, + Title = {The $^1\Pi_u \leftarrow X ^1\Sigma_g^+$ Electronic Spectrum of C$_5$ in the Gas Phase}, + Url = {https://doi.org/10.1063/1.479918}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479918}} + +@article{Sta12, + Author = {Stanton,John F. and Garand,Etienne and Kim,Jongjin and Yacovitch,Tara I. and Hock,Christian and Case,Amanda S. and Miller,Elisa M. and Lu,Yu-Ju and Vogelhuber,Kristen M. and Wren,Scott W. and Ichino,Takatoshi and Maier,John P. and McMahon,Robert J. and Osborn,David L. and Neumark,Daniel M. and Lineberger,W. Carl}, + Date-Added = {2018-11-02 11:09:56 +0100}, + Date-Modified = {2018-11-02 11:10:36 +0100}, + Doi = {10.1063/1.3696896}, + Eprint = {https://doi.org/10.1063/1.3696896}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134312}, + Title = {Ground and Low-Lying Excited States of Propadienylidene (H$_2$C=C=C:) Obtained by Negative Ion Photoelectron Spectroscopy}, + Url = {https://doi.org/10.1063/1.3696896}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3696896}} + +@article{Sce18b, + Author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos}, + Date-Added = {2018-10-30 17:01:23 +0100}, + Date-Modified = {2018-10-30 17:01:48 +0100}, + Doi = {10.1063/1.5041327}, + Journal = {J. Chem. Phys.}, + Pages = {034108}, + Title = {Excitation Energies from Diffusion Monte Carlo Using Selected Configuration Interaction Nodes}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5041327}} + +@article{Gar18, + Author = {Garniron, Yann and Scemama, Anthony and Giner, Emmanuel and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-10-30 17:01:03 +0100}, + Date-Modified = {2018-10-30 17:01:16 +0100}, + Doi = {10.1063/1.5044503}, + Journal = {J. Chem. Phys.}, + Pages = {064103}, + Publisher = {AIP Publishing}, + Title = {Selected Configuration Interaction Dressed by Perturbation}, + Url = {https://doi.org/10.1063/1.5044503}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Rut02, + Author = {A.A. Ruth and T. Fernholz and R.P. Brint and M.W.D. Mansfield}, + Date-Added = {2018-10-28 08:39:42 +0100}, + Date-Modified = {2018-10-28 08:40:12 +0100}, + Doi = {https://doi.org/10.1006/jmsp.2002.8578}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {80--86}, + Title = {The $T_1 \leftarrow S_0$ Absorption Spectrum of Gaseous 4H-Pyran-4-thione}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285202985784}, + Volume = {214}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285202985784}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.2002.8578}} + +@article{Gor93, + Author = {Gordon, Robert D. and Park, William K.C.}, + Date-Added = {2018-10-28 07:59:39 +0100}, + Date-Modified = {2018-10-28 08:00:22 +0100}, + Doi = {10.1139/v93-208}, + Eprint = {https://doi.org/10.1139/v93-208}, + Journal = {Can. J. Chem.}, + Number = {10}, + Pages = {1672--1675}, + Title = {The 353 nm $n\pi^\star$ Transition of 4$H$-pyran-4-one and a Deuterated Derivative}, + Url = {https://doi.org/10.1139/v93-208}, + Volume = {71}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1139/v93-208}} + +@article{Hof08, + Author = {Hoffelt,Laura M. and Springer,Mitchell G. and Drucker,Stephen}, + Date-Added = {2018-10-28 07:43:46 +0100}, + Date-Modified = {2018-10-28 07:44:33 +0100}, + Doi = {10.1063/1.2834922}, + Eprint = {https://doi.org/10.1063/1.2834922}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104312}, + Title = {Phosphorescence Excitation Spectrum of the $T_1(n,\pi^\star) \leftarrow S_0$ Transition of 4$H$-pyran-4-one}, + Url = {https://doi.org/10.1063/1.2834922}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2834922}} + +@article{Nak07b, + Author = {Nakajima,Masakazu and Miyoshi,Akira and Sumiyoshi,Yoshihiro and Endo,Yasuki}, + Date-Added = {2018-10-27 08:53:47 +0200}, + Date-Modified = {2018-10-27 08:54:31 +0200}, + Doi = {10.1063/1.2431365}, + Eprint = {https://doi.org/10.1063/1.2431365}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044307}, + Title = {Laser-Induced Fluorescence and Pure Rotational Spectroscopy of the CH$_2$CHS (Vinylthio) Radical}, + Url = {https://doi.org/10.1063/1.2431365}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2431365}} + +@article{Fel99, + Author = {Feller,David and Peterson,Kirk A.}, + Date-Added = {2018-10-25 09:48:55 +0200}, + Date-Modified = {2018-10-25 09:49:26 +0200}, + Doi = {10.1063/1.478747}, + Eprint = {https://doi.org/10.1063/1.478747}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {8384--8396}, + Title = {Re-examination of Atomization Energies for the Gaussian-2 set of Molecules}, + Url = {https://doi.org/10.1063/1.478747}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478747}} + +@article{Liu89, + Author = {Liu, X. and Damo, C. P. and Lin, T. Y. D. and Foster, Stephen C. and Misra, Prabhakar and Yu, Lian and Miller, Terry A.}, + Date-Added = {2018-10-24 08:11:04 +0200}, + Date-Modified = {2018-10-24 17:18:25 +0200}, + Doi = {10.1021/j100343a016}, + Eprint = {https://doi.org/10.1021/j100343a016}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {2266--2275}, + Title = {Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy Radical. 2. Rotational Analysis of the $\tilde{A}^2A_1 - \tilde{X}^2E$ Electronic Transition}, + Url = {https://doi.org/10.1021/j100343a016}, + Volume = {93}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100343a016}} + +@article{Bro86, + Author = {Brossard,S. D. and Carrick,P. G. and Chappell,E. L. and Hulegaard,S. C. and Engelking,P. C.}, + Date-Added = {2018-10-24 07:57:16 +0200}, + Date-Modified = {2018-10-24 07:58:05 +0200}, + Doi = {10.1063/1.450364}, + Eprint = {https://doi.org/10.1063/1.450364}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2459--2465}, + Title = {The $^2A-1--$2E$ Electronic Spectrum of Methoxy, CH3$_3$O: Vibrational Progressions, and Spinâ€orbit and Jahn--Teller Couplings}, + Url = {https://doi.org/10.1063/1.450364}, + Volume = {84}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.450364}} + +@article{Fos88, + Author = {Foster, Stephen C. and Misra, Prabhakar and Lin, Tai Yuan D. and Damo, Cristino P. and Carter, Christopher C. and Miller, Terry A.}, + Date-Added = {2018-10-24 07:40:56 +0200}, + Date-Modified = {2018-10-24 07:41:50 +0200}, + Doi = {10.1021/j100332a014}, + Eprint = {https://doi.org/10.1021/j100332a014}, + Journal = {J. Phys. Chem.}, + Number = {21}, + Pages = {5914--5921}, + Title = {Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy. 1. Vibronic Analysis of the $\tilde{A}$ and $\tilde{X}$ States}, + Url = {https://doi.org/10.1021/j100332a014}, + Volume = {92}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100332a014}} + +@article{Fuj06, + Author = {Fujiwara,Takashige and Lim,Edward C. and Judge,Richard H. and Moule,David C.}, + Date-Added = {2018-10-22 17:07:25 +0200}, + Date-Modified = {2018-10-22 17:07:59 +0200}, + Doi = {10.1063/1.2181983}, + Eprint = {https://doi.org/10.1063/1.2181983}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124301}, + Title = {An Optical-Optical Double Resonance Probe of the Lowest Triplet State of Jet-Cooled Thiophosgene: Rovibronic Structures and Electronic Relaxation}, + Url = {https://doi.org/10.1063/1.2181983}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2181983}} + +@article{Ram83b, + Author = {D.A. Ramsay and M. Winnewisser}, + Date-Added = {2018-10-10 07:28:28 +0200}, + Date-Modified = {2018-10-10 07:29:04 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(83)80740-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {502--504}, + Title = {The Electronic Absorption Spectrum of the CNO Free Radical in the Gas Phase}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483807404}, + Volume = {96}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483807404}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)80740-4}} + +@article{Bol75, + Abstract = {The A2Σ+ -X2II1(a) absorption system of the NCO free radical has been re-investigated with higher resolving power than in the earlier work of Dixon (i960). Particular emphasis has been directed to the rotational analyses of bands involving the three vibronic levels, μ2Σ(+), 2Δi-(a) and k2Σ(-), associated with the first level of the bending vibration in the ground state. A misassignment in the earlier work has been corrected and a new value for the Renner parameter determined, namely ε = -0.144 {\textpm} 0.001. This revised value removes the discrepancy noted in the earlier electron resonance results.}, + Author = {Bolman, P. S. H. and Brown, J. M. and Carrington, A. and Kopp, I. and Ramsay, D. A.}, + Date-Added = {2018-10-09 13:59:36 +0200}, + Date-Modified = {2019-10-25 10:06:14 +0200}, + Doi = {10.1098/rspa.1975.0050}, + Eprint = {http://rspa.royalsocietypublishing.org/content/343/1632/17.full.pdf}, + Issn = {0080-4630}, + Journal = {Proc. R. Soc. Lond. A}, + Number = {1632}, + Pages = {17--44}, + Publisher = {The Royal Society}, + Title = {A Re-investigation of the $\tilde{A}$ $^{2}\Sigma ^{+}$ -$\tilde{X}$ $^{2}\Pi _{\text{i}}$ Band System of NCO}, + Url = {http://rspa.royalsocietypublishing.org/content/343/1632/17}, + Volume = {343}, + Year = {1975}, + Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/343/1632/17}, + Bdsk-Url-2 = {https://doi.org/10.1098/rspa.1975.0050}} + +@article{Mat67, + Author = {Mathews, C. Weldon}, + Date-Added = {2018-10-06 16:36:34 +0200}, + Date-Modified = {2018-10-06 16:36:53 +0200}, + Doi = {10.1139/p67-188}, + Eprint = {https://doi.org/10.1139/p67-188}, + Journal = {Can. J. Phys.}, + Number = {7}, + Pages = {2355--2374}, + Title = {The Absorption Spectrum of CF$_2$}, + Url = {https://doi.org/10.1139/p67-188}, + Volume = {45}, + Year = {1967}, + Bdsk-Url-1 = {https://doi.org/10.1139/p67-188}} + +@article{Com85, + Author = {F.J Comes and D.A Ramsay}, + Date-Added = {2018-10-06 14:36:32 +0200}, + Date-Modified = {2018-10-06 14:37:36 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(85)90285-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {495--499}, + Title = {Rotational Analysis of the 000-040 Band of the $\tilde{A} ^1B_1 - \tilde{X} ^1A_1$ System of CF$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285902851}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285902851}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(85)90285-1}} + +@article{Bro75, + Author = {Brown, J. M. and Ramsay, D. A.}, + Date-Added = {2018-10-05 16:22:41 +0200}, + Date-Modified = {2018-10-05 16:23:36 +0200}, + Doi = {10.1139/p75-269}, + Eprint = {https://doi.org/10.1139/p75-269}, + Journal = {Can. J. Phys.}, + Number = {19}, + Pages = {2232--2241}, + Title = {Axis Switching in the $\tilde{A} ^2A^" - \tilde{X} ^2A^'$ Transition of HCO: Determination of Molecular Geometry}, + Url = {https://doi.org/10.1139/p75-269}, + Volume = {53}, + Year = {1975}, + Bdsk-Url-1 = {https://doi.org/10.1139/p75-269}} + +@article{Fin97, + Author = {E.H. Fink and D.A. Ramsay}, + Date-Added = {2018-10-05 08:01:47 +0200}, + Date-Modified = {2018-10-24 17:20:16 +0200}, + Doi = {https://doi.org/10.1006/jmsp.1997.7401}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {hydroperoxyl radical, Fourier-transform spectrometry, electric and magnetic dipole transitions, perturbations}, + Number = {2}, + Pages = {304--324}, + Title = {High-Resolution Study of the $\tilde{A} ^2A' \rightarrow X ^2A"$ Transition of HO$_2$: Analysis of the 000--000 Band}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285297974014}, + Volume = {185}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285297974014}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.1997.7401}} + +@article{Jud84c, + Author = {R.H. Judge and D.C. Moule}, + Date-Added = {2018-10-05 06:54:39 +0200}, + Date-Modified = {2018-10-16 10:08:54 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(84)90118-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {248--252}, + Title = {A Vibronic Analysis of the Lower $\tilde{A}^1A^" \leftarrow \tilde{X}^1A'$ Singlet-Singlet and$\tilde{a}^3A^" \leftarrow \tilde{X}^1A'$ Triplet-Singlet Band Systems of Thiopropynal}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284901188}, + Volume = {104}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284901188}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90118-8}} + +@article{Bir73, + Author = {Birss, F. W. and Dong, Ronald Y. and Ramsay, D. A.}, + Date-Added = {2018-10-05 06:42:24 +0200}, + Date-Modified = {2018-10-05 06:42:54 +0200}, + Doi = {10.1139/p73-240}, + Eprint = {https://doi.org/10.1139/p73-240}, + Journal = {Can. J. Phys.}, + Number = {17}, + Pages = {1810--1814}, + Title = {The Band System of Propynal: Rotational Analysis of the 0--0 Band Near 4145 \AA}, + Url = {https://doi.org/10.1139/p73-240}, + Volume = {51}, + Year = {1973}, + Bdsk-Url-1 = {https://doi.org/10.1139/p73-240}} + +@article{Hua00, + Author = {Cheng-Liang Huang and Shan-Shan Ju and I-Chia Chen and Anthony J. Merer and Chi-Kung Ni and A.H. Kung}, + Date-Added = {2018-10-03 21:51:47 +0200}, + Date-Modified = {2018-10-03 21:53:25 +0200}, + Doi = {https://doi.org/10.1006/jmsp.2000.8151}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {sulfur dioxide}, + Number = {1}, + Pages = {151 --157}, + Title = {High-Resolution Spectroscopy of Jet-Cooled $^{32}$SO$_2$ and $^{34}$SO$_2$: The $\tilde{a}^3B_1--\tilde{X}^1A_1$, $2^1_0$ and $1^1_0$ Bands}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285200981517}, + Volume = {203}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285200981517}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.2000.8151}} + +@article{Bou98, + Author = {A.J. Bouvier and D. Inard and V. Veyret and B. Bussery and R. Bacis and S. Churassy and J. Brion and J. Malicet and R.H. Judge}, + Date-Added = {2018-10-03 17:56:43 +0200}, + Date-Modified = {2018-10-22 17:18:52 +0200}, + Doi = {https://doi.org/10.1006/jmsp.1998.7578}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {189--197}, + Title = {Contribution to the Analysis of the $^3A_2 \leftarrow \tilde{X} ^1A_1$ ''Wulf'' Transition of Ozone by High-Resolution Fourier Transform Spectrometry}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285298975786}, + Volume = {190}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285298975786}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.1998.7578}} + +@article{Duc18, + Author = {Duchemin, Ivan and Guido, Ciro A. and Jacquemin, Denis and Blase, Xavier}, + Date-Added = {2018-10-03 17:44:34 +0200}, + Date-Modified = {2018-10-03 17:44:34 +0200}, + Doi = {10.1039/C8SC00529J}, + Issue = {19}, + Journal = {Chem. Sci.}, + Pages = {4430-4443}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe--Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features}, + Url = {http://dx.doi.org/10.1039/C8SC00529J}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00529J}} + +@article{Kar95, + Author = {Karolczak, J. and Judge, R. H. and Clouthier, Dennis J.}, + Date-Added = {2018-10-03 17:10:45 +0200}, + Date-Modified = {2018-10-03 17:11:01 +0200}, + Doi = {10.1021/ja00142a020}, + Eprint = {https://doi.org/10.1021/ja00142a020}, + Journal = {J. Am. Chem. Soc.}, + Number = {37}, + Pages = {9523--9528}, + Title = {Experimental Determination of the Structure of SiF$_2$ in Its Excited Triplet State}, + Url = {https://doi.org/10.1021/ja00142a020}, + Volume = {117}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00142a020}} + +@article{Tao08b, + Author = {Tao,Chong and Mukarakate,Calvin and Terranova,Zack and Ebben,Carlena and Judge,Richard H. and Reid,Scott A.}, + Date-Added = {2018-10-03 15:06:02 +0200}, + Date-Modified = {2018-10-03 15:07:03 +0200}, + Doi = {10.1063/1.2977686}, + Eprint = {https://doi.org/10.1063/1.2977686}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104309}, + Title = {High Resolution Study of Spin-Orbit Mixing and the Singlet-Triplet Gap in Chlorocarbene: Stimulated Emission Pumping Spectroscopy of CH$_{35}$Cl and CD$_{35}$Cl}, + Url = {https://doi.org/10.1063/1.2977686}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2977686}} + +@article{She00, + Author = {Sherrill,C. David and Byrd,Edward F. C. and Head-Gordon,Martin}, + Date-Added = {2018-10-03 10:26:23 +0200}, + Date-Modified = {2018-10-25 09:54:37 +0200}, + Doi = {10.1063/1.481956}, + Eprint = {https://doi.org/10.1063/1.481956}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1447--1454}, + Title = {Complete Basis Set Extrapolations for Low-Lying Triplet Electronic States of Acetylene and Vinylidene}, + Url = {https://doi.org/10.1063/1.481956}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481956}} + +@article{Hir95, + Author = {Eizi Hirota and Masao Kakimoto}, + Date-Added = {2018-10-02 10:29:19 +0200}, + Date-Modified = {2018-10-02 10:30:42 +0200}, + Doi = {https://doi.org/10.1016/0022-2860(94)08513-H}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Note = {Molecular Structure and Spectroscopy}, + Pages = {379--387}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of the PH$_2$ Radical: the $\tilde{A}^2A_1(000)-\tilde{X}^2B_1(000)$ Band}, + Url = {http://www.sciencedirect.com/science/article/pii/002228609408513H}, + Volume = {352--353}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228609408513H}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2860(94)08513-H}} + +@article{Zhu94, + Author = {Zhuo,Q. and Karolczak,J. and Clouthier,Dennis J.}, + Date-Added = {2018-10-01 20:55:16 +0200}, + Date-Modified = {2018-10-01 20:55:44 +0200}, + Doi = {10.1063/1.467074}, + Eprint = {https://doi.org/10.1063/1.467074}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {6113--6121}, + Title = {Spectroscopic Detection and Characterization of the FS$_2$ Free Radical}, + Url = {https://doi.org/10.1063/1.467074}, + Volume = {100}, + Year = {1994}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.467074}} + +@article{Psi4, + Author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David}, + Date-Added = {2018-10-01 14:00:02 +0200}, + Date-Modified = {2020-03-05 15:00:09 +0100}, + Doi = {10.1021/acs.jctc.7b00174}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00174}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3185--3197}, + Title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability}, + Url = {https://doi.org/10.1021/acs.jctc.7b00174}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}} + +@article{Loo18b, + Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis}, + Date-Added = {2018-10-01 10:29:49 +0200}, + Date-Modified = {2018-10-01 16:24:16 +0200}, + Doi = {10.1021/acs.jpclett.8b02058}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b02058}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {4646--4651}, + Title = {Theoretical 0--0 Energies with Chemical Accuracy}, + Url = {https://doi.org/10.1021/acs.jpclett.8b02058}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}} + +@article{Tuc79, + Author = {R.P. Tuckett and P.A. Freedman and W.J. Jones}, + Date-Added = {2018-09-30 18:29:24 +0200}, + Date-Modified = {2018-09-30 18:29:47 +0200}, + Doi = {10.1080/00268977900100331}, + Eprint = {https://doi.org/10.1080/00268977900100331}, + Journal = {Mol. Phys.}, + Number = {2}, + Pages = {379--401}, + Publisher = {Taylor & Francis}, + Title = {The Emission Bands of HO$_2$ between 1·43 and 1·51 $\mu$m}, + Url = {https://doi.org/10.1080/00268977900100331}, + Volume = {37}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977900100331}} + +@article{Cas06c, + Abstract = {The A [2B1] ↠X [2A2] band system between 380 and 420 nm was observed in a supersonic jet expansion. The allyl radical was found to dissociate following electronic excitation{,} releasing a hydrogen atom. Monitoring the appearance of the hydrogen atom photoproduct as a function of the excitation laser wavelength{,} similar spectral features are observed as in earlier absorption experiments. Time- and frequency-resolved photoionization of the hydrogen atom product provides information on the unimolecular dissociation dynamics. The measured dissociation rates and kinetic energy releases of both allyl radical{,} C3H5{,} and partially deuterated allyl radical{,} C3DH4{,} suggest direct loss of the central hydrogen atom{,} leading to allene as the major product.}, + Author = {Castiglioni, Luca and Bach, Andreas and Chen, Peter}, + Date-Added = {2018-09-27 13:59:34 +0200}, + Date-Modified = {2018-09-27 14:00:05 +0200}, + Doi = {10.1039/B602412B}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2591--2598}, + Publisher = {The Royal Society of Chemistry}, + Title = {Spectroscopy and Dynamics of $A [^2B_1]$ Allyl Radical}, + Url = {http://dx.doi.org/10.1039/B602412B}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B602412B}} + +@article{Szu94, + Author = {Suzuka, Isamu and Sanekata, M. and Ito, Mitsuo and Ohta, Nobuhiro}, + Date-Added = {2018-09-25 17:15:16 +0200}, + Date-Modified = {2018-09-25 17:16:33 +0200}, + Journal = {Laser Chem.}, + Number = {1--3}, + Pages = {143--154}, + Title = {Singlet And Triplet $n,\pi^\star$ Transitions of Jet-Cooled p-Benzoquinone}, + Volume = {14}, + Year = {1994}} + +@article{Che98c, + Author = {Cheatham,C. M. and Laane,Jaan}, + Date-Added = {2018-09-25 16:41:53 +0200}, + Date-Modified = {2018-09-25 16:43:00 +0200}, + Doi = {10.1063/1.460159}, + Eprint = {https://doi.org/10.1063/1.460159}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7734--7743}, + Title = {The Jetâ€cooled Fluorescence Excitation Spectrum and Ringâ€Bending Potentialâ€Energy Function and Conformation of 2â€Cyclopentenâ€1â€one in the $S_1(n,\pi^\star)$ Electronic Excited State}, + Url = {https://doi.org/10.1063/1.460159}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.460159}} + +@article{Wil00, + Author = {Williams, Sarah and Harding, Lawrence B. and Stanton, John F. and Weisshaar, James C.}, + Date-Added = {2018-09-25 13:04:18 +0200}, + Date-Modified = {2018-09-25 13:04:55 +0200}, + Doi = {10.1021/jp001009q}, + Eprint = {https://doi.org/10.1021/jp001009q}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {10131--10138}, + Title = {Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the $\tilde{X}(2A^")$ and $\tilde{B}(2A^")$ States:  Experiment and Theory}, + Url = {https://doi.org/10.1021/jp001009q}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp001009q}} + +@article{Pil07, + Author = {Pillsbury, Nathan R. and Zwier, Timothy S. and Judge, Richard H. and Drucker, Stephen}, + Date-Added = {2018-09-24 18:06:04 +0200}, + Date-Modified = {2019-11-21 14:57:36 +0100}, + Doi = {10.1021/jp072353r}, + Eprint = {https://doi.org/10.1021/jp072353r}, + Journal = {J. Phys. Chem. A}, + Number = {34}, + Pages = {8357--8366}, + Title = {Jet-Cooled Phosphorescence Excitation Spectrum of the $T_1 (n,\pi^\star) \leftarrow S_0$ Transition of 2-Cyclopenten-1-one}, + Url = {https://doi.org/10.1021/jp072353r}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp072353r}} + +@article{Ott93, + Author = {Ch. Ottinger and A.F. Vilesov and T. Winkler}, + Date-Added = {2018-09-24 18:00:27 +0200}, + Date-Modified = {2018-09-24 18:00:52 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(93)89079-W}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {299--306}, + Title = {Laser-Induced Phosphorescence of Jet-Cooled Pyrimidine}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149389079W}, + Volume = {208}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149389079W}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)89079-W}} + +@article{Mou91, + Author = {Moule,D. C. and Smeyers,Y. G. and Senent,M. L. and Clouthier,D. J. and Karolczak,J. and Judge,R. H.}, + Date-Added = {2018-09-24 17:17:21 +0200}, + Date-Modified = {2018-09-24 17:18:44 +0200}, + Doi = {10.1063/1.460871}, + Eprint = {https://doi.org/10.1063/1.460871}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {3137--3146}, + Title = {An Analysis of the Methyl Rotation Dynamics in the $S_0 (\tilde{X}^1A_1)$ and $T_1 (\tilde{a} ^3A_2)$ States of Thioacetone, (CH$_3$)$_2$CS and (CD$_3$)$_2$CS from Pyrolysis Jet Spectra}, + Url = {https://doi.org/10.1063/1.460871}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.460871}} + +@article{Liv71, + Author = {D.T. Livak and K.K. Innes}, + Date-Added = {2018-09-24 17:05:33 +0200}, + Date-Modified = {2018-09-24 17:05:55 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(71)90282-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {115--122}, + Title = {A Triplet-Singlet Transition of $s$-Tetrazine}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285271902827}, + Volume = {39}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285271902827}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(71)90282-7}} + +@article{Yos96, + Author = {Yoshii, Takayasu and Kiritani, Masahide and Hirota, Noboru and Baba, Masaaki}, + Date-Added = {2018-09-23 19:32:32 +0200}, + Date-Modified = {2018-09-23 19:32:47 +0200}, + Doi = {10.1021/jp951742v}, + Eprint = {https://doi.org/10.1021/jp951742v}, + Journal = {J. Phys. Chem.}, + Number = {9}, + Pages = {3354--3358}, + Title = {Radiative and Nonradiative Processes in the Excited States of Jet-Cooled Oxalyl Chloride}, + Url = {https://doi.org/10.1021/jp951742v}, + Volume = {100}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp951742v}} + +@article{Ott99c, + Author = {Ch Ottinger and T Winkler}, + Date-Added = {2018-09-23 19:29:20 +0200}, + Date-Modified = {2018-09-23 19:30:28 +0200}, + Doi = {https://doi.org/10.1016/S0009-2614(99)01103-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {411--420}, + Title = {The Vibrational Level Structure of Trans-Glyoxal in the $T_1$ ($^3A_u$) State}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261499011033}, + Volume = {314}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261499011033}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(99)01103-3}} + +@article{Yak93, + Abstract = {Vapor-state absorption spectra have been recorded for acetyl fluoride and acetyl chloride and also for deuterated derivatives with path lengths up to 40 m. The origins of the S1{\textleftarrow}S0 transitions have been derived, together with the torsional-vibration energy levels in the ground state S0 and excited singlet state S1. Fitting the calculated and observed rotational contours of the vibronic bands has been used to estimate the geometrical parameters in the S1 states. The carbonyl groups in the S1 states are nonplanar. The internal-rotation potentials have been determined for acetyl fluoride and acetyl chloride in the S1 and S0 states. The relative intensities of the torsional transitions in those states indicate that the minima in the potential energy are appreciably displaced along the torsional coordinate in the S0 and S1 states.}, + Author = {Yakovlev, N. N. and Godunov, I. A.}, + Date-Added = {2018-09-23 17:59:12 +0200}, + Date-Modified = {2018-09-23 17:59:53 +0200}, + Day = {01}, + Doi = {10.1007/BF00745397}, + Issn = {1573-8779}, + Journal = {J. Struct. Chem.}, + Month = {Jan}, + Number = {1}, + Pages = {22--26}, + Title = {Vibronic Spectra and $S_1$ Excited Electronic State Molecular Structures for Acetyl Chloride and Acetyl Fluoride}, + Url = {https://doi.org/10.1007/BF00745397}, + Volume = {34}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00745397}} + +@article{Yoo99, + Author = {Yoon,Min-Chul and Choi,Young S. and Kim,Sang Kyu}, + Date-Added = {2018-09-23 17:29:00 +0200}, + Date-Modified = {2018-09-23 17:29:31 +0200}, + Doi = {10.1063/1.478622}, + Eprint = {https://doi.org/10.1063/1.478622}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {7185--7191}, + Title = {Fluorescence Excitation Spectroscopic Study of the Jet-Cooled Acetyl Cyanide}, + Url = {https://doi.org/10.1063/1.478622}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478622}} + +@article{Jud87, + Author = {Judge,R. H. and Moule,D. C. and Bruno,A. E. and Steer,R. P.}, + Date-Added = {2018-09-23 16:51:51 +0200}, + Date-Modified = {2018-10-22 17:21:50 +0200}, + Doi = {10.1063/1.453554}, + Eprint = {https://doi.org/10.1063/1.453554}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {60--67}, + Title = {Thiocarbonyl Spectroscopy: Methyl Torsional Vibrations and Internal Rotational Barriers of Thioacetaldehyde in its $\tilde{a} ^3A^{''}$ and $\tilde{X} ^1A^{'}$ States}, + Url = {https://doi.org/10.1063/1.453554}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.453554}} + +@article{Spa86, + Author = {Spangler,Lee H. and Pratt,David W.}, + Date-Added = {2018-09-23 16:20:18 +0200}, + Date-Modified = {2018-09-23 16:21:06 +0200}, + Doi = {10.1063/1.449965}, + Eprint = {https://doi.org/10.1063/1.449965}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4789--4796}, + Title = {Laserâ€Induced Phosphorescence Spectroscopy in Supersonic Jets. The Lowest Triplet States of Glyoxal, Methylglyoxal, and Biacetyl}, + Url = {https://doi.org/10.1063/1.449965}, + Volume = {84}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.449965}} + +@article{Hla13, + Author = {Hlavacek,Nikolaus C. and McAnally,Michael O. and Drucker,Stephen}, + Date-Added = {2018-09-23 12:38:10 +0200}, + Date-Modified = {2018-09-23 12:39:02 +0200}, + Doi = {10.1063/1.4789793}, + Eprint = {https://doi.org/10.1063/1.4789793}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {064303}, + Title = {Lowest Triplet $(n,\pi^\star)$ Electronic State of Acrolein: Determination of Structural Parameters by Cavity Ringdown Spectroscopy and Quantum-Chemical Methods}, + Url = {https://doi.org/10.1063/1.4789793}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4789793}} + +@article{Alv71, + Author = {A.C.P. Alves and J. Christoffersen and J.M. Hollas}, + Date-Added = {2018-09-23 12:26:28 +0200}, + Date-Modified = {2018-09-23 12:27:00 +0200}, + Doi = {10.1080/00268977100100601}, + Eprint = {https://doi.org/10.1080/00268977100100601}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {625--644}, + Publisher = {Taylor & Francis}, + Title = {Near Ultra-Violet Spectra of the $s$-Trans and a Second Rotamer of Acrolein Vapour}, + Url = {https://doi.org/10.1080/00268977100100601}, + Volume = {20}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977100100601}} + +@article{Mou85, + Author = {Moule, D. C. and Ng, K. H. K.}, + Date-Added = {2018-09-22 13:58:39 +0200}, + Date-Modified = {2018-09-22 13:59:13 +0200}, + Doi = {10.1139/v85-236}, + Eprint = {https://doi.org/10.1139/v85-236}, + Journal = {Can. J. Chem.}, + Number = {7}, + Pages = {1378--1381}, + Title = {The Conformational Changes Accompanying the Triplet--Singlet Electronic Excitation of Qcetaldehyde, CH$_3$CHO}, + Url = {https://doi.org/10.1139/v85-236}, + Volume = {63}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1139/v85-236}} + +@article{Liu95, + Author = {Liu,H. and Lim,E. C. and Judge,R. H. and Moule,D. C.}, + Date-Added = {2018-09-21 19:41:41 +0200}, + Date-Modified = {2018-10-16 10:05:48 +0200}, + Doi = {10.1063/1.469479}, + Eprint = {https://doi.org/10.1063/1.469479}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4315--4320}, + Title = {The Hybrid Rotational Components in the $0_0^0$ Origin Band of the $\tilde{A} A'(S_1) \leftarrow \tilde{X} A' (S_0)$ Transition in Acetaldehyde}, + Url = {https://doi.org/10.1063/1.469479}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469479}} + +@article{Gri11b, + Author = {Grimminger,Robert A. and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2018-09-17 08:00:48 +0200}, + Date-Modified = {2020-03-09 13:17:30 +0100}, + Doi = {10.1063/1.3662416}, + Eprint = {https://doi.org/10.1063/1.3662416}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214306}, + Title = {Heavy Atom Nitroxyl Radicals. V. An Experimental and \emph{ab initio} Study of the Previously Unknown H$_2$PS Free Radical}, + Url = {https://doi.org/10.1063/1.3662416}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3662416}} + +@article{Gha11, + Author = {Gharaibeh,Mohammed A. and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2018-09-17 07:59:59 +0200}, + Date-Modified = {2020-03-09 13:18:04 +0100}, + Doi = {10.1063/1.3664903}, + Eprint = {https://doi.org/10.1063/1.3664903}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214307}, + Title = {Heavy Atom Nitroxyl Radicals. VI. The Electronic Spectrum of Jet-Cooled H$_2$PO, the Prototypical Phosphoryl Free Radical}, + Url = {https://doi.org/10.1063/1.3664903}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3664903}} + +@article{Chh13, + Author = {Rabi Chhantyal-Pun and Ming-Wei Chen and Terry A. Miller}, + Date-Added = {2018-09-15 17:15:26 +0200}, + Date-Modified = {2018-09-25 13:15:18 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2012.11.009}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {64--71}, + Title = {Laser Induced Fluorescence Study of the $\tilde{B}--\tilde{X}$ Transition of FCH$_2$CH$_2$O}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412013000}, + Volume = {555}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412013000}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.11.009}} + +@article{Tak13b, + Author = {Kana Takematsu and Nathan C. Eddingsaas and David J. Robichaud and Mitchio Okumura}, + Date-Added = {2018-09-15 16:42:08 +0200}, + Date-Modified = {2018-09-15 16:42:26 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2012.10.088}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {57--63}, + Title = {Spectroscopic studies of the Jahn-Teller effect in the {\~A}2E″ state of the nitrate radical NO3}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412012870}, + Volume = {555}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412012870}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.10.088}} + +@article{God09, + Author = {I.A. Godunov and N.N. Yakovlev and S.I. Bokarev and A.V. Abramenkov and D.V. Maslov}, + Date-Added = {2018-09-11 17:18:34 +0200}, + Date-Modified = {2018-09-11 17:20:08 +0200}, + Doi = {https://doi.org/10.1016/j.jms.2009.02.019}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Oxalyl chloride, Vibronic spectra, Internal rotation}, + Number = {1}, + Pages = {39--44}, + Title = {Vibronic Spectra, Ab Initio Calculations, and Structures of Conformationally Non-Rigid Molecules of Oxalyl Halides in the Ground and Lowest Excited Electronic States. Part I: Reanalysis of the 3680 \AA and 4100 \AA Absorption Systems of Oxalyl Chloride}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285209000496}, + Volume = {255}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285209000496}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2009.02.019}} + +@article{Dup11, + Author = {Dupr\'e, Patrick}, + Date-Added = {2018-09-11 16:09:23 +0200}, + Date-Modified = {2018-09-11 16:10:10 +0200}, + Doi = {10.1063/1.3599954}, + Eprint = {https://doi.org/10.1063/1.3599954}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244309}, + Title = {Internal Rotation: Single Diagonalization Approach Versus Standard Approaches, Application to the Methyl Peroxy Radical $\tilde{A} \leftarrow \tilde{X}$Transition}, + Url = {https://doi.org/10.1063/1.3599954}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3599954}} + +@article{Wys01, + Author = {Wyss,Muriel and Riaplov,Evgueni and Maier,John P.}, + Date-Added = {2018-09-11 16:05:42 +0200}, + Date-Modified = {2018-09-11 16:06:38 +0200}, + Doi = {10.1063/1.1367394}, + Eprint = {https://doi.org/10.1063/1.1367394}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10355--10361}, + Title = {Electronic and Infrared Spectra of H$_2$C$_3$H$^+$ and Cyclic C$_3$H$_3^+$ in Neon Matrices}, + Url = {https://doi.org/10.1063/1.1367394}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1367394}} + +@article{Jin15, + Author = {Jin,Bing and Sheridan,Phillip M. and Clouthier,Dennis J.}, + Date-Added = {2018-09-08 19:08:01 +0200}, + Date-Modified = {2018-09-08 19:08:36 +0200}, + Doi = {10.1063/1.4915126}, + Eprint = {https://doi.org/10.1063/1.4915126}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124301}, + Title = {Applied Quantum Chemistry: Spectroscopic Detection and Characterization of the F$_2$BS and Cl$_2$BS Free Radicals in the Gas Phase}, + Url = {https://doi.org/10.1063/1.4915126}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4915126}} + +@article{Gri14, + Author = {Grimminger,Robert and Sheridan,Phillip M. and Clouthier,Dennis J.}, + Date-Added = {2018-09-08 18:51:31 +0200}, + Date-Modified = {2018-09-08 18:52:10 +0200}, + Doi = {10.1063/1.4871010}, + Eprint = {https://doi.org/10.1063/1.4871010}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164302}, + Title = {An Experimental and Ab Initio Study of the Electronic Spectrum of the Jet-Cooled F$_2$BO Free Radical}, + Url = {https://doi.org/10.1063/1.4871010}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4871010}} + +@article{Tho10, + Author = {Thomas, Phillip S. and Chhantyal-Pun, Rabi and Kline, Neal D. and Miller, Terry A.}, + Date-Added = {2018-09-06 09:51:58 +0200}, + Date-Modified = {2018-09-06 09:52:19 +0200}, + Doi = {10.1063/1.3352976}, + Eprint = {https://doi.org/10.1063/1.3352976}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114302}, + Title = {The {\~A}-X̃ absorption of vinoxy radical revisited: Normal and Herzberg--Teller bands observed via cavity ringdown spectroscopy}, + Url = {https://doi.org/10.1063/1.3352976}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3352976}} + +@article{Alc99, + Author = {Alconcel, Leah S. and Deyerl, Hans-J{\"u}rgen and Zengin, Veysel and Continetti, Robert E.}, + Date-Added = {2018-09-06 08:01:21 +0200}, + Date-Modified = {2018-09-06 08:01:35 +0200}, + Doi = {10.1021/jp992126s}, + Eprint = {https://doi.org/10.1021/jp992126s}, + Journal = {J. Phys. Chem. A}, + Number = {46}, + Pages = {9190--9194}, + Title = {Structure and Energetics of Vinoxide and the X(2A` `) and A(2A`) Vinoxy Radicals}, + Url = {https://doi.org/10.1021/jp992126s}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp992126s}} + +@article{Bro97b, + Author = {Brock,L. R. and Rohlfing,Eric A.}, + Date-Added = {2018-09-06 07:38:19 +0200}, + Date-Modified = {2018-09-06 07:39:15 +0200}, + Doi = {10.1063/1.474091}, + Eprint = {https://doi.org/10.1063/1.474091}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {10048--10065}, + Title = {Spectroscopic Studies of the $\tilde{B} ^2A" - \tilde{X} ^2A"$ System of the Jet-Cooled Vinoxy Radical}, + Url = {https://doi.org/10.1063/1.474091}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.474091}} + +@article{Pus01, + Author = {Pushkarsky,Michael B. and Mann,Aaron M. and Yeston,Jake S. and Moore,C. Bradley}, + Date-Added = {2018-09-02 10:58:14 +0200}, + Date-Modified = {2018-09-02 10:58:36 +0200}, + Doi = {10.1063/1.1416495}, + Eprint = {https://doi.org/10.1063/1.1416495}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10738--10744}, + Title = {Electronic Spectroscopy of Jet-Cooled Vinyl Radical}, + Url = {https://doi.org/10.1063/1.1416495}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1416495}} + +@article{Nak12b, + Author = {Nakajima,Masakazu and Miyoshi,Akira and Sumiyoshi,Yoshihiro and Endo,Yasuki}, + Date-Added = {2018-09-02 10:56:10 +0200}, + Date-Modified = {2018-09-02 10:57:25 +0200}, + Doi = {10.1063/1.4708809}, + Eprint = {https://doi.org/10.1063/1.4708809}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184311}, + Title = {Electronic Spectra of the Jet-Cooled 1-Methylvinylthio Radical}, + Url = {https://doi.org/10.1063/1.4708809}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4708809}} + +@article{Liv79, + Author = {Liverman,M. G. and Beck,S. M. and Monts,D. L. and Smalley,R. E.}, + Date-Added = {2018-08-31 17:58:13 +0000}, + Date-Modified = {2018-08-31 18:00:11 +0000}, + Doi = {10.1063/1.437221}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.437221}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {192--198}, + Title = {Fluorescence Excitation Spectrum of the $^1A_u (n\pi) \leftarrow ^1A_g$ (0--0) Band Of Oxalyl Fluoride in a Pulsed Supersonic Free Jet}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.437221}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.437221}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.437221}} + +@article{Ric08, + Author = {Richmond, Craig and Tao, Chong and Mukarakate, Calvin and Fan, Haiyan and Nauta, Klaas and Schmidt, Timothy W. and Kable, Scott H. and Reid, Scott A.}, + Date-Added = {2018-08-25 09:30:40 +0000}, + Date-Modified = {2020-01-02 08:23:24 +0100}, + Doi = {10.1021/jp806944q}, + Eprint = {https://doi.org/10.1021/jp806944q}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {11355--11362}, + Title = {Unraveling the $\tilde{A} ^1B_1 \leftarrow \tilde{X} ^1A_1$ Spectrum of CCl$_2$: The Renner--Teller Effect, Barrier to Linearity, and Vibrational Analysis Using an Effective Polyad Hamiltonian}, + Url = {https://doi.org/10.1021/jp806944q}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp806944q}} + +@article{Tac02, + Author = {Tackett, Brandon S. and Clouthier, Dennis J.}, + Date-Added = {2018-08-20 19:15:21 +0000}, + Date-Modified = {2020-01-08 17:29:04 +0100}, + Doi = {10.1063/1.1521130}, + Eprint = {https://doi.org/10.1063/1.1521130}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10604--10612}, + Title = {HPO Does not Follow Walsh's rules! Improved Molecular Structures from the Spectroscopy of Jet-Cooled HPO and DPO}, + Url = {https://doi.org/10.1063/1.1521130}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1521130}} + +@article{Gri13b, + Author = {Grimminger,Robert and Clouthier,Dennis J. and Tarroni,Riccardo and Wang,Zhong and Sears,Trevor J.}, + Date-Added = {2018-08-20 19:05:53 +0000}, + Date-Modified = {2018-10-25 09:54:10 +0200}, + Doi = {10.1063/1.4827099}, + Eprint = {https://doi.org/10.1063/1.4827099}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174306}, + Title = {An Experimental and Theoretical Study of the Electronic Spectrum of HPS, a Second row HNO Analog}, + Url = {https://doi.org/10.1063/1.4827099}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4827099}} + +@article{Bor07d, + Abstract = {Described herein are the high resolution fluorescence excitation spectra of 1 : 1 complexes of benzonitrile with water{,} ammonia{,} methanol{,} acetonitrile{,} and benzonitrile itself in the gas phase. Analyses of these spectra yield the equilibrium geometries of each species in both the ground and excited electronic states{,} and therefore provide information about the intermolecular interactions that are responsible for holding them together{,} in the absence of perturbing solvent molecules. In all cases{,} the determined structure corresponds to the one expected on the basis of interacting dipole moments; in some cases{,} significant internal motions of one component relative to the other{,} leading to a time-varying dipole field{,} also has been observed.}, + Author = {Borst, David R. and Pratt, David W. and Sch{\"a}fer, Martin}, + Date-Added = {2018-08-13 14:26:18 +0000}, + Date-Modified = {2018-08-13 14:26:45 +0000}, + Doi = {10.1039/B705679F}, + Issue = {32}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4563--4571}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular recognition in the gas phase. Dipole-bound complexes of benzonitrile with water{,} ammonia{,} methanol{,} acetonitrile{,} and benzonitrile itself}, + Url = {http://dx.doi.org/10.1039/B705679F}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B705679F}} + +@article{Qu18, + Author = {Qu, Chen and Yu, Qi and Van Hoozen, Brian L. and Bowman, Joel M. and Vargas-Hern{\'a}ndez, Rodrigo A.}, + Date-Added = {2018-07-18 09:19:15 +0000}, + Date-Modified = {2018-07-18 09:19:38 +0000}, + Doi = {10.1021/acs.jctc.8b00298}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00298}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3381--3396}, + Title = {Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/acs.jctc.8b00298}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00298}} + +@article{Kry15, + Abstract = {Aromaticity/aromatic belongs to one of the most useful and popular terms in organic chemistry and related fields. However, aromaticity is not an unambiguous term; therefore, its definition is enumerative. The criteria are based on energy (increased stability), molecular geometry (very low bond lengths alternation), magnetism (induction of the diatropic ring current by external magnetic field) and reactivity (tendency to maintain $\pi$-electron structure in chemical reactions). The energetic criterion is based on resonance energy and aromatic stabilization energy, whereas harmonic oscillator model of aromaticity---on molecular geometry. Magnetism-based criteria are illustrated by local indicators (for individual rings): nucleus independent chemical shifts and proton nuclear magnetic resonance chemical shifts as well as the global aromaticity index---exaltation of the magnetic susceptibility. For selected homo- and hetero-cyclic compounds, illustrative data are presented in tables, which allow the comparison of the above-mentioned indices. Finally, examples of agreements or disagreements between these various aromaticity indices are presented for few representative cases.}, + Author = {Krygowski, T. M. and Szatylowicz, H.}, + Date-Added = {2018-07-09 07:25:38 +0000}, + Date-Modified = {2018-07-09 07:26:00 +0000}, + Day = {10}, + Doi = {10.1007/s40828-015-0012-2}, + Issn = {2199-3793}, + Journal = {ChemTexts}, + Number = {3}, + Pages = {12}, + Title = {Aromaticity: what does it mean?}, + Url = {https://doi.org/10.1007/s40828-015-0012-2}, + Volume = {1}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1007/s40828-015-0012-2}} + +@misc{zzz-Y-ACP, + Date-Added = {2018-07-09 06:33:57 +0000}, + Date-Modified = {2018-07-09 06:36:10 +0000}, + Note = {To see if this unusual behavior is related to range-separation, we have computed the PCM-TD-DFT values with the M06 family of global hybrids. For this family, the wavelength of the first significantly dipole-allowed transition increases as well with increasing exact exchange: M06-L(0\%): 834 nm, M06(27\%): 838 nm, M06-2X(54\%): 858 nm, and M06-HF(100\%): 995 nm.}} + +@article{Mou93, + Author = {Moule, D.C. and Chantranupong, L. and Judge, R.H. and Clouthier, D.J.}, + Date-Added = {2018-07-01 07:27:00 +0000}, + Date-Modified = {2018-07-01 07:27:51 +0000}, + Doi = {10.1139/v93-212}, + Eprint = {https://doi.org/10.1139/v93-212}, + Journal = {Can. J. Chem.}, + Number = {10}, + Pages = {1706--1712}, + Title = {Ab initio Predictions of the Zero Field Splittings and the Singlet--Triplet Transition Strengths for the $n\rightarrow\pi^\star$ Transition of Selenoformaldehyde}, + Url = {https://doi.org/10.1139/v93-212}, + Volume = {71}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1139/v93-212}} + +@article{Joo95, + Author = {Joo,Duckâ€Lae and Clouthier,Dennis J. and Judge,R. H. and Moule,D. C.}, + Date-Added = {2018-07-01 07:15:01 +0000}, + Date-Modified = {2018-07-01 07:16:26 +0000}, + Doi = {10.1063/1.469047}, + Eprint = {https://doi.org/10.1063/1.469047}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {7351--7358}, + Title = {Very Large Zero Field Splittings in the Triplet State of an Asymmetric Top: Rotational Analysis and Zeeman Effects in the 820 nm $\tilde{a} ^3A_2 -- \tilde{X} ^1A_1$ Band System of Selenoformaldehyde}, + Url = {https://doi.org/10.1063/1.469047}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469047}} + +@article{Joo00, + Author = {Joo,Duck-Lae and Clouthier,Dennis J. and Judge,R. H.}, + Date-Added = {2018-07-01 07:12:07 +0000}, + Date-Modified = {2018-07-01 07:17:01 +0000}, + Doi = {10.1063/1.480827}, + Eprint = {https://doi.org/10.1063/1.480827}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2285--2291}, + Title = {Experimental Proof of the Case (ab) Coupling Hypothesis in the First Excited Triplet State of Selenoformaldehyde (H$_2$C=Se)}, + Url = {https://doi.org/10.1063/1.480827}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480827}} + +@article{Gli91, + Author = {Glinski, R. J. and Taylor, C. D. and Martin, H. R.}, + Date-Added = {2018-07-01 07:05:18 +0000}, + Date-Modified = {2018-07-01 07:06:34 +0000}, + Journal = {J. Phys. Chem.}, + Pages = {6159--6162}, + Title = {Chemiluminescence Spectra of Thioformaldehyde and Selenoformaldehyde}, + Volume = {95}, + Year = {1991}} + +@article{Kly03, + Abstract = {Excited-state intramolecular proton transfer (ESIPT) in 3-hydroxyflavone dyes allows us to record{,} in addition to common spectroscopic parameters{,} the positions of absorption ([small nu]abs) and emission ([small nu]N*) maxima{,} two new parameters: the position of the emission maximum of the ESIPT product T* state ([small nu]T*) and the intensity ratio of the two emission bands (IN*/IT*). An attempt was made to find a correlation between these parameters and physicochemical characteristics of microenvironment: polarity f(?){,} electronic polarizability f(n) and H-bond donor ability. A detailed spectroscopic study of 4[prime or minute]-diethylamino-3-hydroxyflavone in a set of 21 representative solvents demonstrates that the Stokes shift of the N* band ([small nu]abs - [small nu]N*) correlates strongly with the Lippert function L = f(?) - f(n){,} and this correlation does not depend on the effects of intermolecular H-bonding{,} while the correlation of log(IN*/IT*) with polarity f(?) can be represented by linear functions that are different for protic and aprotic environments. Cross-correlation analysis of the spectroscopic parameters provides criteria to distinguish specific (H-bonding and other) from universal probe interactions with the environment. We suggest an algorithm{,} which uses four spectroscopic parameters [small nu]abs{,} [small nu]N*{,} [small nu]T* and log(IN*/IT*) to provide a simultaneous estimation of three microenvironment characteristics: f(?){,} f(n) and H-bond donor ability. An application of this algorithm in the studies of binary solvent mixtures{,} reverse micelles and binding sites of proteins demonstrates the power of this approach and suggests a unique possibility to develop a new generation of fluorescence probes and labels in the 3-hydroxyflavone family for studying complex microheterogeneous systems in physical chemistry{,} colloid chemistry and the biological sciences.}, + Author = {Klymchenko, Andrey S. and Demchenko, Alexander P.}, + Date-Added = {2018-06-19 15:27:23 +0000}, + Date-Modified = {2018-06-19 15:27:34 +0000}, + Doi = {10.1039/B210352D}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {461--468}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiparametric probing of intermolecular interactions with fluorescent dye exhibiting excited state intramolecular proton transfer}, + Url = {http://dx.doi.org/10.1039/B210352D}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B210352D}} + +@article{For93, + Author = {Sebasti{\~a}o J. Formosinho and Lu{\'\i}s G. Arnaut}, + Date-Added = {2018-06-19 15:26:04 +0000}, + Date-Modified = {2018-06-19 15:26:16 +0000}, + Doi = {https://doi.org/10.1016/1010-6030(93)80158-6}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Number = {1}, + Pages = {21--48}, + Title = {Excited-state proton transfer reactions II. Intramolecular reactions}, + Url = {http://www.sciencedirect.com/science/article/pii/1010603093801586}, + Volume = {75}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/1010603093801586}, + Bdsk-Url-2 = {https://doi.org/10.1016/1010-6030(93)80158-6}} + +@article{Wel61, + Author = {Weller, A.}, + Date-Added = {2018-06-19 15:19:01 +0000}, + Date-Modified = {2018-11-19 15:51:57 +0100}, + Journal = {Prog. React. Kinet. Mech.}, + Pages = {187--213}, + Title = {Fast Reactions Of Excited Molecules}, + Volume = {1}, + Year = {1961}} + +@article{Lu16, + Author = {Lu, Hua and Kobayashi, Nagao}, + Date-Added = {2018-06-14 10:20:05 +0000}, + Date-Modified = {2018-06-14 10:20:18 +0000}, + Doi = {10.1021/acs.chemrev.5b00588}, + Eprint = {https://doi.org/10.1021/acs.chemrev.5b00588}, + Journal = {Chem. Rev.}, + Number = {10}, + Pages = {6184--6261}, + Title = {Optically Active Porphyrin and Phthalocyanine Systems}, + Url = {https://doi.org/10.1021/acs.chemrev.5b00588}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.5b00588}} + +@article{Szy17, + Author = {Szyszko, Bartosz and Bia{\l}ek, Micha{\l} J. and Pacholska-Dudziak, Ewa and Latos-Gra{\.z}y{\'n}ski, Lechos{\l}aw}, + Date-Added = {2018-06-13 12:35:03 +0000}, + Date-Modified = {2018-06-13 12:35:16 +0000}, + Doi = {10.1021/acs.chemrev.6b00423}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00423}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2839--2909}, + Title = {Flexible Porphyrinoids}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00423}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00423}} + +@article{Ito16, + Abstract = {Calixarenes have been widely utilized in all facets of supramolecular chemistry over the past four decades. As a new variety in the calixarene family{,} the nitrogen-bridged calixaromatics{,} namely aza[1n]cyclophanes{,} have been emerging as macrocyclic host molecules. However{,} that is not the whole picture at all: a wealth of two- and/or three-dimensionally networked molecular structures due to ortho-{,} meta-{,} and para-phenylene-bridging modes creates diverse charge distributions as well as multi-spin alignments depending on their oxidation states. This review article will provide a summary of research into the macrocyclic oligoarylamines with a variety of arene-bridged patterns and their various features as hole- and spin-containing scaffolds.}, + Author = {Ito, Akihiro}, + Date-Added = {2018-06-13 12:34:35 +0000}, + Date-Modified = {2018-06-13 12:34:42 +0000}, + Doi = {10.1039/C6TC00973E}, + Issue = {21}, + Journal = {J. Mater. Chem. C}, + Pages = {4614--4625}, + Publisher = {The Royal Society of Chemistry}, + Title = {Macrocyclic oligoarylamines as hole- and spin-containing scaffolds for molecule-based electronics}, + Url = {http://dx.doi.org/10.1039/C6TC00973E}, + Volume = {4}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6TC00973E}} + +@article{Las15b, + Abstract = {Benziporphyrins were first discovered over 20 years ago. Although initially they were considered to be a chemical curiosity{,} a wide range of benzene-containing porphyrinoid systems are now known that exhibit intriguing spectroscopic{,} structural and chemical properties. These systems can often generate stable organometallic derivatives{,} and have been shown to have applications in the development of chemical sensors and in molecular recognition studies. The characteristics of these porphyrinoid macrocycles vary from nonaromatic to highly aromatic systems{,} and in a few cases antiaromatic structures are formed. The variations in aromatic character are insightful and provide a deeper understanding of aromaticity and conjugation in porphyrinoid structures. In this review{,} the synthesis and properties of benziporphyrinoid systems is presented with a particular emphasis on the variations in aromatic characteristics.}, + Author = {Lash, Timothy D.}, + Date-Added = {2018-06-13 12:33:53 +0000}, + Date-Modified = {2018-06-13 12:34:02 +0000}, + Doi = {10.1039/C5OB00892A}, + Issue = {29}, + Journal = {Org. Biomol. Chem.}, + Pages = {7846--7878}, + Publisher = {The Royal Society of Chemistry}, + Title = {Benziporphyrins{,} a unique platform for exploring the aromatic characteristics of porphyrinoid systems}, + Url = {http://dx.doi.org/10.1039/C5OB00892A}, + Volume = {13}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5OB00892A}} + +@article{Tan15, + Abstract = {Conjugated porphyrin arrays that possess delocalised electronic networks have{,} for the most part{,} been assembled by using alkene or alkyne type bridging units or by directly connecting individual porphyrin chromophores with multiple bonds to form fused porphyrin arrays. Throughout the last two decades{,} such conjugated porphyrin arrays have been actively explored due to their attractive electronic{,} optical and electrochemical properties. This review aims to cover the multitude of synthetic methodologies that have been developed for the construction of conjugated porphyrin arrays as well as to summarise their structure-property relationships and use in various applications such as near infrared (NIR) dyes{,} nonlinear optical materials and electron-conducting molecular wires.}, + Author = {Tanaka, Takayuki and Osuka, Atsuhiro}, + Date-Added = {2018-06-13 12:32:56 +0000}, + Date-Modified = {2018-06-13 12:33:53 +0000}, + Doi = {10.1039/C3CS60443H}, + Issue = {4}, + Journal = {Chem. Soc. Rev.}, + Pages = {943--969}, + Publisher = {The Royal Society of Chemistry}, + Title = {Conjugated porphyrin arrays: synthesis{,} properties and applications for functional materials}, + Url = {http://dx.doi.org/10.1039/C3CS60443H}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CS60443H}} + +@article{Tor07, + Abstract = {Phthalocyanines are versatile building blocks for fabricating materials at the nanometer scale. These colored macrocycles exhibit fascinating physical properties which arise from their delocalized [small pi]-electronic structure. This article describes why these molecules are targets for different scientific purposes and technological applications.}, + Author = {de la Torre, Gema and Claessens, Christian G. and Torres, Tomas}, + Date-Added = {2018-06-13 12:32:40 +0000}, + Date-Modified = {2018-06-13 12:32:52 +0000}, + Doi = {10.1039/B614234F}, + Issue = {20}, + Journal = {Chem. Commun.}, + Pages = {2000--2015}, + Publisher = {The Royal Society of Chemistry}, + Title = {Phthalocyanines: old dyes{,} new materials. Putting color in nanotechnology}, + Url = {http://dx.doi.org/10.1039/B614234F}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B614234F}} + +@article{Pao17, + Author = {Paolesse, Roberto and Nardis, Sara and Monti, Donato and Stefanelli, Manuela and Di Natale, Corrado}, + Date-Added = {2018-06-13 12:31:42 +0000}, + Date-Modified = {2018-06-13 12:31:54 +0000}, + Doi = {10.1021/acs.chemrev.6b00361}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00361}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2517--2583}, + Title = {Porphyrinoids for Chemical Sensor Applications}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00361}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00361}} + +@article{Las17, + Author = {Lash, Timothy D.}, + Date-Added = {2018-06-13 12:30:39 +0000}, + Date-Modified = {2018-06-13 12:32:02 +0000}, + Doi = {10.1021/acs.chemrev.6b00326}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00326}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2313--2446}, + Title = {Carbaporphyrinoid Systems}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00326}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00326}} + +@article{Pas18, + Abstract = {A series of N-substituted diamino-benzoquinone diimines featuring tunable aryl electron-withdrawing functions were synthesized. For the first time{,} the subtle variation of electronic richness allows controlling the canonical vs. zwitterionic equilibrium through the tuning of an intramolecular proton transfer. The establishment of a ground-state zwitterionic electronic structure{,} in lieu of the canonical one{,} within a monocyclic architecture is evidenced by the X-ray structure of one compound (4) and the telltale absorption spectra of the whole series that display an unexpected signature at low energy (ca. 700 nm). The evolution of this peculiar band is concomitant with the electron-withdrawing strength of the aryl substituents and theoretical calculations highlight that this band can be attributed to a charge transfer transition from the anionic cyanine towards the cationic cyanine. Finally{,} such a color change is advantageously used for the rapid and naked-eye detection of N{,}N-dimethylformamide using 3a as a vapochromic material. This latter experiment shows the first case of intramolecular solid-state proton transfer occurring in a polar environment.}, + Author = {Pascal, Simon and Lavaud, Lucien and Azarias, Cloe and Canard, Gabriel and Giorgi, Michel and Jacquemin, Denis and Siri, Olivier}, + Date-Added = {2018-06-13 12:29:01 +0000}, + Date-Modified = {2019-08-31 16:00:46 +0200}, + Doi = {10.1039/C8QM00171E}, + Journal = {Mater. Chem. Front.}, + Pages = {1618--1625}, + Publisher = {The Royal Society of Chemistry}, + Title = {Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism}, + Url = {http://dx.doi.org/10.1039/C8QM00171E}, + Volume = {2}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8QM00171E}} + +@article{Che05e, + Author = {Chen, Zhongfang and Wannere, Chaitanya S and Corminboeuf, Cl{\'e}mence and Puchta, Ralph and Schleyer, Paul von Ragu{\'e}}, + Date-Added = {2018-06-06 08:50:59 +0000}, + Date-Modified = {2018-06-06 08:51:31 +0000}, + Journal = {Chem. Rev.}, + Number = {10}, + Pages = {3842--3888}, + Publisher = {ACS Publications}, + Title = {Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion}, + Volume = {105}, + Year = {2005}} + +@article{Sch96, + Author = {Schleyer, Paul von Ragu{\'e} and Maerker, Christoph and Dransfeld, Alk and Jiao, Haijun and van Eikema Hommes, Nicolaas J. R.}, + Date-Added = {2018-06-06 08:50:59 +0000}, + Date-Modified = {2018-06-06 08:51:05 +0000}, + Doi = {10.1021/ja960582d}, + Eprint = {https://doi.org/10.1021/ja960582d}, + Journal = {J. Am. Chem. Soc.}, + Number = {26}, + Pages = {6317-6318}, + Title = {Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe}, + Url = {https://doi.org/10.1021/ja960582d}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja960582d}} + +@article{Dah66, + Author = {D\"{a}hne, S. and Leupold, D.}, + Date-Added = {2018-06-05 15:22:52 +0000}, + Date-Modified = {2018-06-05 15:22:55 +0000}, + Doi = {10.1002/anie.196609841}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {Dyes/Pigments, Polymethine dyes}, + Number = {12}, + Pages = {984--993}, + Publisher = {H{\"u}thig & Wepf Verlag}, + Title = {Coupling Principles in Organic Dyes}, + Url = {http://dx.doi.org/10.1002/anie.196609841}, + Volume = {5}, + Year = {1966}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.196609841}} + +@article{Sir03, + Author = {Siri, Olivier and Braunstein, Pierre and Rohmer, Marie-Madeleine and B\'{e}nard, Marc and Welter, Richard}, + Date-Added = {2018-06-05 15:22:38 +0000}, + Date-Modified = {2018-06-05 15:22:46 +0000}, + Doi = {10.1021/ja035463u}, + Eprint = {https://doi.org/10.1021/ja035463u}, + Journal = {J. Am. Chem. Soc.}, + Number = {45}, + Pages = {13793--13803}, + Title = {Novel ``Potentially Antiaromatic'', Acidichromic Quinonediimines with Tunable Delocalization of Their 6$\pi$-Electron Subunits}, + Url = {https://doi.org/10.1021/ja035463u}, + Volume = {125}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja035463u}} + +@article{Che16b, + Author = {Chen, Zhongrui and Haddoub, Rose and Mah{\'e}, J{\'e}r{\^o}me and Marchand, Gabriel and Jacquemin, Denis and Andeme Edzang, Judicaelle and Canard, Gabriel and Ferry, Daniel and Grauby, Olivier and Ranguis, Alain and Siri, Olivier}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:40 +0000}, + Doi = {10.1002/chem.201602288}, + Issn = {1521--3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aromaticity, azacalixphyrins, macrocycles, substituent effects, structure--activity relationships}, + Number = {49}, + Pages = {17820--17832}, + Title = {N-Substituted Azacalixphyrins: Synthesis, Properties, and Self-Assembly}, + Url = {http://dx.doi.org/10.1002/chem.201602288}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201602288}} + +@article{Mar14, + Author = {Marchand, Gabriel and Laurent, Ad\`{e}le D. and Chen, Zhongrui and Siri, Olivier and Jacquemin, Denis}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:30 +0000}, + Doi = {10.1021/jp507485e}, + Eprint = {http://dx.doi.org/10.1021/jp507485e}, + Journal = {J. Phys. Chem. A}, + Number = {38}, + Pages = {8883--8888}, + Title = {Exceptional Stability of Azacalixphyrin and Its Dianion}, + Url = {http://dx.doi.org/10.1021/jp507485e}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp507485e}} + +@article{Mar15, + Author = {Marchand, Gabriel and Roy, Helene and Mendive-Tapia, David and Jacquemin, Denis}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:27 +0000}, + Doi = {10.1039/C4CP05158K}, + Issue = {7}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5290--5297}, + Publisher = {The Royal Society of Chemistry}, + Title = {N-Confused Porphyrin Tautomers: Lessons from Density Functional Theory}, + Url = {http://dx.doi.org/10.1039/C4CP05158K}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP05158K}} + +@article{Mar16, + Author = {Marchand, Gabriel and Giraudeau, Patrick and Chen, Zhongrui and Elhabiri, Mourad and Siri, Olivier and Jacquemin, Denis}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:19 +0000}, + Doi = {10.1039/C6CP01275B}, + Issue = {14}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9608--9615}, + Publisher = {The Royal Society of Chemistry}, + Title = {Understanding the Tautomerism in Azacalixphyrins}, + Url = {http://dx.doi.org/10.1039/C6CP01275B}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP01275B}} + +@article{Mar16b, + Author = {Marchand, Gabriel and Siri, Olivier and Jacquemin, Denis}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:15 +0000}, + Doi = {10.1039/C6CP05946E}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {27308--27316}, + Publisher = {The Royal Society of Chemistry}, + Title = {Effects of Chemical Substitutions on the Properties of Azacalixphyrins: A First-Principles Study}, + Url = {http://dx.doi.org/10.1039/C6CP05946E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05946E}} + +@article{Mar17b, + Author = {Marchand, Gabriel and Siri, Olivier and Jacquemin, Denis}, + Date-Added = {2018-06-05 15:07:01 +0000}, + Date-Modified = {2018-06-05 15:07:34 +0000}, + Doi = {10.1039/C7CP02600E}, + Issue = {24}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15903--15913}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the Structures{,} Spin States{,} and Optical Properties of Titanium{,} Platinum{,} and Iron Azacalixphyrins: A DFT Study}, + Url = {http://dx.doi.org/10.1039/C7CP02600E}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP02600E}} + +@article{Har97b, + Author = {Harper,Warren W. and Waddell,Kevin W. and Clouthier,Dennis J.}, + Date-Added = {2018-06-04 07:56:57 +0000}, + Date-Modified = {2018-06-04 07:57:51 +0000}, + Doi = {10.1063/1.475175}, + Eprint = {https://doi.org/10.1063/1.475175}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {8829--8839}, + Title = {Jet Spectroscopy, Structure, Anomalous Fluorescence, and Molecular Quantum Beats of Silylidene (H$_2$C=Si), the Simplest Unsaturated Silylene}, + Url = {https://doi.org/10.1063/1.475175}, + Volume = {107}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475175}} + +@article{Smi03, + Author = {Smith,Tony C. and Evans,Corey J. and Clouthier,Dennis J.}, + Date-Added = {2018-06-04 07:25:16 +0000}, + Date-Modified = {2018-06-04 07:26:01 +0000}, + Doi = {10.1063/1.1531618}, + Eprint = {https://doi.org/10.1063/1.1531618}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1642--1648}, + Title = {Discovery of the Optically Forbidden $S_1-S_0$ Transition of Silylidene (H$_2$C=Si)}, + Url = {https://doi.org/10.1063/1.1531618}, + Volume = {118}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1531618}} + +@article{Bea01, + Author = {Leanne M. Beaty-Travis and David C. Moule and Haisheng Liu and Edward C. Lim and R.H. Judge}, + Date-Added = {2018-06-02 16:33:31 +0000}, + Date-Modified = {2018-06-02 16:33:44 +0000}, + Doi = {https://doi.org/10.1006/jmsp.2000.8253}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {formic acid, rotational analysis, rovibronic analysis, torsion--inversion coupling, band-contour analysis}, + Number = {2}, + Pages = {232--238}, + Title = {Analysis of the High-Resolution Rotational Structure of the Origin and First Torsional Members of the 267-nm Band System of Formic Acid}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285200982535}, + Volume = {205}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285200982535}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.2000.8253}} + +@article{Fuj03, + Author = {Fujiwara,Takashige and Lim,Edward C. and Moule,David C.}, + Date-Added = {2018-06-02 14:32:51 +0000}, + Date-Modified = {2018-06-02 14:33:58 +0000}, + Doi = {10.1063/1.1609391}, + Eprint = {https://doi.org/10.1063/1.1609391}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {7741--7748}, + Title = {A One-Photon Laser Induced Fluorescence and a Sequential Two-Photon Optical--Optical Double Resonance Excitation Study of the Vibrational Structure of the $\tilde{B} ^1A_1(\pi\pi^*)$ State of Thiophosgene, Cl$_2$CS}, + Url = {https://doi.org/10.1063/1.1609391}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1609391}} + +@article{Lun93, + Author = {Lundberg,James K. and Field,Robert W. and Sherrill,C. David and Seidl,Edward T. and Xie,Yaoming and Schaefer,Henry F.}, + Date-Added = {2018-06-01 06:04:04 +0000}, + Date-Modified = {2018-06-01 08:24:38 +0000}, + Doi = {10.1063/1.464496}, + Eprint = {https://doi.org/10.1063/1.464496}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {8384--8391}, + Title = {Acetylene: Synergy Between Theory and Experiment}, + Url = {https://doi.org/10.1063/1.464496}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.464496}} + +@article{Pet03b, + Author = {Peterson,Kirk A. and Figgen,Detlev and Goll,Erich and Stoll,Hermann and Dolg,Michael}, + Date-Added = {2018-05-31 10:33:03 +0000}, + Date-Modified = {2018-05-31 10:34:01 +0000}, + Doi = {10.1063/1.1622924}, + Eprint = {https://doi.org/10.1063/1.1622924}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {11113--11123}, + Title = {Systematically Convergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core Pseudopotentials and Correlation Consistent Basis Sets for the Post-$d$ Group 16--18 Elements}, + Url = {https://doi.org/10.1063/1.1622924}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1622924}} + +@article{Kuh13, + Author = {K{\"u}hn, Michael and Weigend, Florian}, + Date-Added = {2018-05-31 10:31:53 +0000}, + Date-Modified = {2018-05-31 10:32:05 +0000}, + Doi = {10.1021/ct400743r}, + Eprint = {https://doi.org/10.1021/ct400743r}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5341--5348}, + Title = {Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE}, + Url = {https://doi.org/10.1021/ct400743r}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400743r}} + +@article{Dol12, + Author = {Dolg, Michael and Cao, Xiaoyan}, + Date-Added = {2018-05-31 10:29:43 +0000}, + Date-Modified = {2018-05-31 10:29:54 +0000}, + Doi = {10.1021/cr2001383}, + Eprint = {https://doi.org/10.1021/cr2001383}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {403--480}, + Title = {Relativistic Pseudopotentials: Their Development and Scope of Applications}, + Url = {https://doi.org/10.1021/cr2001383}, + Volume = {112}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr2001383}} + +@article{Olm79, + Author = {Olmsted, John.}, + Date-Added = {2018-05-30 08:08:05 +0000}, + Date-Modified = {2018-05-30 08:08:21 +0000}, + Doi = {10.1021/j100483a006}, + Eprint = {https://doi.org/10.1021/j100483a006}, + Journal = {J. Phys. Chem.}, + Number = {20}, + Pages = {2581--2584}, + Title = {Calorimetric determinations of absolute fluorescence quantum yields}, + Url = {https://doi.org/10.1021/j100483a006}, + Volume = {83}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100483a006}} + +@article{Mus06b, + Author = {Monika Musial and Katarzyna Kowalska and Rodney J. 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James and Matthews, Devin A. and Ringholm, Magnus and Agarwal, Jay and Gong, Justin Z. and Ruud, Kenneth and Allen, Wesley D. and Stanton, John F. and Schaefer, Henry F.}, + Date-Added = {2018-05-22 07:24:16 +0000}, + Date-Modified = {2018-05-22 07:24:30 +0000}, + Doi = {10.1021/acs.jctc.7b01138}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b01138}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1333--1350}, + Title = {Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde}, + Url = {https://doi.org/10.1021/acs.jctc.7b01138}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01138}} + +@misc{zzz-T00-1, + Date-Added = {2018-05-13 13:52:41 +0000}, + Date-Modified = {2018-05-13 14:03:00 +0000}, + Note = {For F$_2$C=S, a change of one quanta in the same out-of-plane mode assignment, would yield a 0-0 energy at 2.842 eV (23477 - 558 cm$^{-1}$) experimentally, 0.006 eV away from the theoretical data. For FClC=S the same change would yield a 0-0 energy at 2.642 eV (21657 - 348 cm$^{-1}$) experimentally, within 0.002 eV of the theoretical estimate.}} + +@article{Chr98, + Author = {Ove Christiansen and John F. Stanton and J{\"u}rgen Gauss}, + Date-Added = {2018-05-10 16:23:12 +0000}, + Date-Modified = {2018-05-10 16:24:25 +0000}, + Doi = {10.1063/1.475801}, + Eprint = {https://doi.org/10.1063/1.475801}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {3987--4001}, + Title = {A Coupled Cluster Study of the $1 ^1A_{1g}$ and $1 ^1B_{2u}$ States of Benzene}, + Url = {https://doi.org/10.1063/1.475801}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}} + +@article{Bre18a, + Author = {Bremond, E. and Savarese, M. and Adamo, C. and Jacquemin, D.}, + Date-Added = {2018-05-09 13:08:57 +0000}, + Date-Modified = {2018-07-26 08:36:11 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3715--3727}, + Title = {Accuracy of TD-DFT Geometries: a Fresh Look}, + Volume = {14}, + Year = {2018}} + +@article{Loo18a, + Author = {Loos, P.-F. and Scemama, A. and Blondel, A. and Garniron, Y. and Caffarel, M. and Jacquemin, D.}, + Date-Added = {2018-05-09 09:15:22 +0000}, + Date-Modified = {2018-10-01 16:24:43 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4360--4379}, + Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks}, + Volume = {14}, + Year = {2018}} + +@article{Hub02, + Author = {M.-J. Hubin-Franskin and J. Delwiche and A. Giuliani and M.-P. Ska and F. Motte-Tollet and I. C. Walker and N. J. Mason and J. M. Gingell and N. C. Jones}, + Date-Added = {2018-05-09 07:24:56 +0000}, + Date-Modified = {2018-05-09 07:25:39 +0000}, + Doi = {10.1063/1.1473820}, + Eprint = {https://doi.org/10.1063/1.1473820}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {9261--9268}, + Title = {Electronic Excitation and Optical Cross Sections of Methylamine and Ethylamine in the UV--VUV Spectral Region}, + Url = {https://doi.org/10.1063/1.1473820}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1473820}} + +@article{Ion90, + Author = {Ioannoni, F. and Moule, D. C. and Clouthier, D. J.}, + Date-Added = {2018-05-09 07:19:09 +0000}, + Date-Modified = {2018-05-09 07:19:39 +0000}, + Doi = {10.1021/j100369a018}, + Eprint = {https://doi.org/10.1021/j100369a018}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {2290-2294}, + Title = {Laser Spectroscopic and Quantum Chemical Studies of the Lowest Excited States of Formic Acid}, + Url = {https://doi.org/10.1021/j100369a018}, + Volume = {94}, + Year = {1990}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100369a018}} + +@article{Ter79, + Author = {Gerard Ter Horst and Jan Kommandeur}, + Date-Added = {2018-05-08 17:03:24 +0000}, + Date-Modified = {2018-05-08 17:04:06 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(79)80126-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {287--293}, + Title = {The Singlet $n\pi^\star$ States of para-Benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Volume = {44}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(79)80126-3}} + +@article{Sie89, + Author = {Willem Siebrand and W. Leo Meerts and David W. Pratt}, + Date-Added = {2018-05-08 15:16:57 +0000}, + Date-Modified = {2018-05-08 15:17:47 +0000}, + Doi = {10.1063/1.456126}, + Eprint = {https://doi.org/10.1063/1.456126}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1313--1321}, + Title = {Analysis and Deconvolution of Some $J' \neq 0$ Rovibronic Transitions in the High Resolution $S_1 \leftarrow S_0$ Fluorescence Excitation Spectrum of Pyrazine}, + Url = {https://doi.org/10.1063/1.456126}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.456126}} + +@article{Lyn07, + Author = {W. Bryan Lynch and Hans A. Bechtel and Adam H. Steeves and John J. Curley and Robert W. Field}, + Date-Added = {2018-05-08 13:12:19 +0000}, + Date-Modified = {2018-05-08 13:13:03 +0000}, + Doi = {10.1063/1.2745295}, + Eprint = {https://doi.org/10.1063/1.2745295}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244307}, + Title = {Observation of the $\tilde{A}^1A^"$ State of Isocyanogen}, + Url = {https://doi.org/10.1063/1.2745295}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2745295}} + +@article{Ker97, + Author = {E. R. Th. Kerstel and M. Becucci and G. Pietraperzia and E. Castellucci}, + Date-Added = {2018-05-08 11:30:22 +0000}, + Date-Modified = {2018-05-08 11:31:02 +0000}, + Doi = {10.1063/1.473302}, + Eprint = {https://doi.org/10.1063/1.473302}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1318--1325}, + Title = {Optothermal Spectroscopyof the Dissociating Lowest Electronic Singlet States of $s$-Tetrazine and Dimethyl-$s$-Tetrazine in a Molecular Beam}, + Url = {https://doi.org/10.1063/1.473302}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.473302}} + +@article{Bra74, + Author = {J.C.D Brand and W.H Chan and D.S Liu and J.H Callomon and J.K.G Watson}, + Date-Added = {2018-05-07 19:25:13 +0000}, + Date-Modified = {2018-05-07 19:25:48 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(74)90237-9}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {304--309}, + Title = {The 3820 \AA\ Band System of Propynal: Rotational Analysis of the 0-0 Band}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274902379}, + Volume = {50}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274902379}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(74)90237-9}} + +@article{Gid62, + Author = {L.E. Giddings and K.Keith Innes}, + Date-Added = {2018-05-07 18:49:12 +0000}, + Date-Modified = {2018-05-07 18:49:55 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(62)90032-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {328--337}, + Title = {The Electronic Spectra and Vibrational Assignments of Carbonyl Chloride and Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285262900322}, + Volume = {8}, + Year = {1962}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285262900322}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(62)90032-2}} + +@article{Bab83, + Author = {Masaaki Baba and Ichiro Hanazaki}, + Date-Added = {2018-05-07 13:46:55 +0000}, + Date-Modified = {2018-05-07 13:47:42 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(83)87472-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {93--97}, + Title = {The $S_1, ^1A_2 (n,\pi^\star)$ State of Acetone in a Supersonic Nozzle Beam. Methyl Internal Rotation}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483874727}, + Volume = {103}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483874727}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87472-7}} + +@article{Bab85, + Author = {Masaaki Baba and Ichiro Hanazaki and Umpei Nagashima}, + Date-Added = {2018-05-07 13:39:56 +0000}, + Date-Modified = {2018-05-09 14:39:00 +0000}, + Doi = {10.1063/1.448886}, + Eprint = {https://doi.org/10.1063/1.448886}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {3938--3947}, + Title = {The $S_1(n,\pi^\star)$ States of Acetaldehyde and Acetone in Supersonic Nozzle Beam: Methyl Internal Rotation and C=O Outâ€ofâ€plane Wagging}, + Url = {https://doi.org/10.1063/1.448886}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.448886}} + +@article{Hal97, + Author = {Joshua B. Halpern and Yuhui Huang}, + Date-Added = {2018-05-07 12:21:57 +0000}, + Date-Modified = {2018-05-09 15:23:54 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00185-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {71--86}, + Title = {Radiative Lifetimes, Fluorescence Quantum Yields and Photodissociation of the C$_2$N$_2$ ($A^1\Sigma_u^-$) and ($B^1\Delta_u$) States: Evidence for Sterically Hindered, Triplet Mediated Crossings to the ($X^1 \Sigma_g^+$) Ground State}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497001857}, + Volume = {222}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497001857}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00185-7}} + +@article{Ahm99, + Author = {Musahid Ahmed and Darcy S. Peterka and Arthur G. Suits}, + Date-Added = {2018-05-07 11:02:28 +0000}, + Date-Modified = {2018-05-07 11:03:11 +0000}, + Doi = {10.1063/1.478307}, + Eprint = {https://doi.org/10.1063/1.478307}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4248-4253}, + Title = {The pPhotodissociation of the Vinyl Radical (C$_2$H$_3$) at 243 nm Studied by Velocity Map Imaging}, + Url = {https://doi.org/10.1063/1.478307}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478307}} + +@article{Foo73, + Author = {P.D. Foo and K.K. Innes}, + Date-Added = {2018-05-07 10:54:00 +0000}, + Date-Modified = {2018-05-07 10:54:21 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(73)87002-2}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {439--442}, + Title = {Spectrum of Acetylene: 1650--1950 \AA}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261473870022}, + Volume = {22}, + Year = {1973}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261473870022}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(73)87002-2}} + +@article{Kar91b, + Author = {Jerzy Karolczak and Dennis J. Clouthier and R.H. Judge and D.C. Moule}, + Date-Added = {2018-05-07 08:47:23 +0000}, + Date-Modified = {2018-05-09 15:18:46 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(91)90168-A}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {61--70}, + Title = {High-Resolution Absorption and Pyrolysis Jet Spectroscopy of the 0$^0_0$ Band of the $\tilde{A}^1A^" \leftarrow \tilde{X}^1A^" (n \rightarrow \pi^\star)$ Electronic Transition of Formyl Cyanide, HCOCN}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529190168A}, + Volume = {147}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529190168A}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(91)90168-A}} + +@article{Jud78, + Abstract = {The electronic absorption spectrum of thioformaldehyde has been recorded from 2200 to 1800 {\AA}. Four electronic transitions have been identified in the spectrum and have been assigned to the Ï€ → Ï€*, n → 4s, n → 4py and n → 4pz electron promotions.}, + Author = {R.H. Judge and C.R. Drury-Lessard and D.C. Moule}, + Date-Added = {2018-05-07 08:13:01 +0000}, + Date-Modified = {2018-05-07 08:13:21 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(78)80395-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {82--83}, + Title = {The Far Ultraviolet Spectrum of Thioformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261478803959}, + Volume = {53}, + Year = {1978}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261478803959}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(78)80395-9}} + +@article{Dix86, + Author = {R.N Dixon and C.M Western}, + Date-Added = {2018-05-07 07:34:30 +0000}, + Date-Modified = {2018-05-07 07:35:25 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(86)90276-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {74--81}, + Title = {The Optical Double Resonance Spectrum of the $\tilde{B}^1 A^1$ State pf Cl$_2$CS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285286902766}, + Volume = {115}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285286902766}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(86)90276-6}} + +@article{Fuj07, + Author = {Takashige Fujiwara and Edward C. Lim and David C. Moule}, + Date-Added = {2018-05-07 07:26:04 +0000}, + Date-Modified = {2018-05-07 07:26:57 +0000}, + Doi = {10.1063/1.2716390}, + Eprint = {https://doi.org/10.1063/1.2716390}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144304}, + Title = {Symmetry Segregation of the Vibronic Levels Within the $S_1 \leftarrow S_0$ System of Thiophosgene, Cl$_2$CS, by Optical-Optical Double Resonance Spectroscopy}, + Url = {https://doi.org/10.1063/1.2716390}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2716390}} + +@article{Clo80, + Author = {D.J. Clouthier and A.R. Knight and R.P. Steer and R.H. Judge and D.C. Moule}, + Date-Added = {2018-05-06 17:08:27 +0000}, + Date-Modified = {2018-05-06 17:09:20 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(80)90317-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {148--160}, + Title = {The $\tilde{B}(1A') \leftarrow \tilde{X}(1A')$ Spectrum of ClFCS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285280903173}, + Volume = {83}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285280903173}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(80)90317-3}} + +@article{Mey72, + Author = {J.A. Meyer and D.H. Stedman and D.W. Setser}, + Date-Added = {2018-05-04 05:34:59 +0000}, + Date-Modified = {2018-05-04 05:36:38 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(72)90100-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {206--218}, + Title = {The N$_2$($A^3\Sigma_u^+$) Sensitized C$_2$N$_2$($\tilde{a}^3\sigma^+ \rightarrow \tilde{X}^1 \Sigma_g^+$) Emission Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285272901002}, + Volume = {44}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285272901002}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(72)90100-2}} + +@article{Bre15, + Author = {Br{\'e}mond, {\'E}ric and Savarese, Marika and P{\'e}rez-Jim{\'e}nez, {\'A}ngel Jos{\'e} and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2018-05-03 11:04:13 +0000}, + Date-Modified = {2018-06-14 10:21:59 +0000}, + Doi = {10.1021/acs.jpclett.5b01581}, + Eprint = {https://doi.org/10.1021/acs.jpclett.5b01581}, + Journal = {J. Phys. Chem. Lett.}, + Number = {18}, + Pages = {3540--3545}, + Title = {Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes}, + Url = {https://doi.org/10.1021/acs.jpclett.5b01581}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.5b01581}} + +@article{Rob14, + Author = {Robinson, David}, + Date-Added = {2018-05-02 08:39:32 +0000}, + Date-Modified = {2018-05-02 08:39:48 +0000}, + Doi = {10.1021/ct500687j}, + Eprint = {https://doi.org/10.1021/ct500687j}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5346--5352}, + Title = {Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA}, + Url = {https://doi.org/10.1021/ct500687j}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct500687j}} + +@article{Fab18, + Author = {Fabrizio, Alberto and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2018-05-02 08:09:18 +0000}, + Date-Modified = {2018-05-02 17:53:39 +0000}, + Doi = {10.1021/acs.jpclett.7b03316}, + Eprint = {https://doi.org/10.1021/acs.jpclett.7b03316}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {464--470}, + Title = {How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?}, + Url = {https://doi.org/10.1021/acs.jpclett.7b03316}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b03316}} + +@article{Li00, + Abstract = {Abstract A model is presented for the electrostatic component of solvatochromic shifts on vertical electronic excitation energies. The model, called vertical electrostatic model 42 (VEM42), is based on representing the solute by a set of distributed atomic monopoles obtained by charge model 2 (CM2) and representing the solvent by its static and optical dielectric constants. The theory is applied here with intermediate neglect of differential overlap for spectroscopy--parameterization 2 (INDO/S2) configuration interaction wave functions. The model is implemented in the ZINDO electronic structure code package. We present illustrative applications to the singlet n→π* excitation of acetone in nine solvents. When the electrostatics are augmented by oneâ€parameter estimates of dispersion and hydrogenâ€bonding contributions, the experimental solvatochromic shifts in the nine solvents are reproduced with a mean unsigned error of 65 cm--1 (0.2 kcal/mol). These calculations present a compelling picture of the quantitative origin of the solvatochromic red and blue shifts in this prototype n→π* excitation. {\copyright} 2000 John Wiley \& Sons, Inc. Int J Quant Chem 77: 264--280, 2000}, + Author = {Jiabo Li and Christopher J. Cramer and Donald G. Truhlar}, + Date-Added = {2018-05-02 08:04:47 +0000}, + Date-Modified = {2018-05-02 08:05:15 +0000}, + Doi = {10.1002/(SICI)1097-461X(2000)77:1<264::AID-QUA24>3.0.CO;2-J}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {blue shift, configuration interaction, dispersion interactions, hydrogen bonding, implicit solvent, liquid, nonequilibrium free energy, polarizability, reaction field, red shift}, + Number = {1}, + Pages = {264--280}, + Title = {Two-Response-Time Model Based on CM2/IINDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Volume = {77}, + Year = {2000}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Bdsk-Url-2 = {https://doi.org/10.1002/(SICI)1097-461X(2000)77:1%3C264::AID-QUA24%3E3.0.CO;2-J}} + +@article{Dem13, + Author = {Ond{\v r}ej Demel and Dipayan Datta and Marcel Nooijen}, + Date-Added = {2018-04-25 09:22:46 +0000}, + Date-Modified = {2018-04-25 09:23:11 +0000}, + Doi = {10.1063/1.4796523}, + Eprint = {https://doi.org/10.1063/1.4796523}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134108}, + Title = {Additional Global Internal Contraction in Variations of Multireference Equation of Motion Coupled Cluster Theory}, + Url = {https://doi.org/10.1063/1.4796523}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4796523}} + +@article{Sch13b, + Author = {Schapiro, Igor and Sivalingam, Kantharuban and Neese, Frank}, + Date-Added = {2018-04-25 09:17:42 +0000}, + Date-Modified = {2018-04-25 09:18:09 +0000}, + Doi = {10.1021/ct400136y}, + Eprint = {https://doi.org/10.1021/ct400136y}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3567--3580}, + Title = {Assessment of $n$-Electron Valence State Perturbation Theory for Vertical Excitation Energies}, + Url = {https://doi.org/10.1021/ct400136y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400136y}} + +@article{Pal97, + Author = {Michael H. Palmer and Hamish McNab and David Reed and Anne Pollacchi and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2018-04-25 08:09:28 +0000}, + Date-Modified = {2019-10-03 16:52:24 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00330-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {191--211}, + Title = {The Molecular and Electronic States of 1,2,4,5-tetrazine Studied by VUV absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Wan00, + Author = {Jian Wan and Jaroslaw Meller and Masahiko Hada and Masahiro Ehara and Hiroshi Nakatsuji}, + Date-Added = {2018-04-24 12:58:00 +0000}, + Date-Modified = {2019-10-02 22:41:47 +0200}, + Doi = {10.1063/1.1316034}, + Eprint = {https://doi.org/10.1063/1.1316034}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {7853--7866}, + Title = {Electronic Excitation Spectra of Furan and Pyrrole: Revisited by the Symmetry Adapted Cluster--Configuration Interaction Method}, + Url = {https://doi.org/10.1063/1.1316034}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1316034}} + +@article{Der71, + Author = {P.J. Derrick and L. {\AA}sbrink and O. Edqvist and B.-{\"O}. Jonsson and E. Lindholm}, + Date-Added = {2018-04-24 12:49:18 +0000}, + Date-Modified = {2018-04-24 12:49:37 +0000}, + Doi = {https://doi.org/10.1016/0020-7381(71)80001-3}, + Issn = {0020-7381}, + Journal = {Int. J. Mass Spectrom. Ion Phys.}, + Number = {3}, + Pages = {161--175}, + Title = {Rydberg series in small molecules: X. Photoelectron spectroscopy and electronic structure of furan}, + Url = {http://www.sciencedirect.com/science/article/pii/0020738171800013}, + Volume = {6}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0020738171800013}, + Bdsk-Url-2 = {https://doi.org/10.1016/0020-7381(71)80001-3}} + +@article{Li10c, + Author = {Li, Xiangzhu and Paldus, Josef}, + Date-Added = {2018-04-24 12:27:09 +0000}, + Date-Modified = {2019-10-02 22:46:47 +0200}, + Doi = {10.1021/jp911602k}, + Eprint = {https://doi.org/10.1021/jp911602k}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8591--8600}, + Title = {A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole}, + Url = {https://doi.org/10.1021/jp911602k}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp911602k}} + +@article{Ser93b, + Author = {Serrano-Andr\'es, Luis and Merch\'{a}n, Manuela and Nebot-Gil, Ignacio and Roos, Bjoern O. and Fulscher, Markus}, + Date-Added = {2018-04-24 11:06:40 +0000}, + Date-Modified = {2019-08-19 13:20:17 +0200}, + Doi = {10.1021/ja00067a038}, + Eprint = {https://doi.org/10.1021/ja00067a038}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {6184--6197}, + Title = {Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan}, + Url = {https://doi.org/10.1021/ja00067a038}, + Volume = {115}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00067a038}} + +@article{Vee76b, + Author = {E.H. Van Veen}, + Date-Added = {2018-04-24 09:26:17 +0000}, + Date-Modified = {2018-04-24 09:27:23 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)85411-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {535--539}, + Title = {Triplet $\pi \rightarrow \pi^\star$ Transitions in Thiophene, Furan and Pyrrole by Low-Energy Electron-Impact Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476854115}, + Volume = {41}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476854115}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)85411-5}} + +@article{Wat12, + Author = {Watson, Mark A. and Chan, Garnet Kin-Lic}, + Date-Added = {2018-04-19 13:28:09 +0000}, + Date-Modified = {2018-06-14 10:22:09 +0000}, + Doi = {10.1021/ct300591z}, + Eprint = {https://doi.org/10.1021/ct300591z}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4013--4018}, + Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment}, + Url = {https://doi.org/10.1021/ct300591z}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300591z}} + +@article{Sok17, + Author = {Alexander Yu. Sokolov and Sheng Guo and Enrico Ronca and Garnet Kin-Lic Chan}, + Date-Added = {2018-04-19 13:26:06 +0000}, + Date-Modified = {2019-08-19 14:03:51 +0200}, + Doi = {10.1063/1.4986975}, + Eprint = {https://doi.org/10.1063/1.4986975}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244102}, + Title = {Time-Dependent N-Electron Valence Perturbation Theory With Matrix Product State Reference Wavefunctions for Large Active Spaces and Basis Sets: Applications to the Chromium Dimer and all-trans Polyenes}, + Url = {https://doi.org/10.1063/1.4986975}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4986975}} + +@article{Doe81, + Author = {J. P. Doering and Ruth McDiarmid}, + Date-Added = {2018-04-19 13:13:53 +0000}, + Date-Modified = {2019-08-19 14:06:31 +0200}, + Doi = {10.1063/1.442278}, + Eprint = {https://doi.org/10.1063/1.442278}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2477--2478}, + Title = {100 eV Electron Impact Study of 1,3-Butadiene}, + Url = {https://doi.org/10.1063/1.442278}, + Volume = {75}, + Year = {1981}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.442278}} + +@article{Dal04, + Abstract = {In the present work systematic procedures for the balanced description of the lowest singlet excited valence and Rydberg states of butadiene, especially for the correct description of the 11B u state, are presented. In the first step of the calculation averaged natural orbitals (ANOs) were computed from the density matrices of the ground state, the 21A g and the 11B u states. For the 11B u state the configuration interaction (CI) wave function used for the computation of the respective density matrix contained all possible single and double excitations from the 1b g ($\pi$) orbital into all virtual orbitals and double excitations describing $\sigma$--$\pi$ electron correlation. For the ground and 21A g states a standard multireference (MR) CI with singles and doubles (CISD)/complete-active-space (CAS)(4,4) wave function was used. In the second step, these ANOs were used in extended MR-CISD, MR-CISD with Davidson correction and MR averaged quadratic coupled cluster calculations. This scheme was also extended to state-averaging including the four lowest Rydberg states 11B g (3s), 11A u (3p $\sigma$ ), 21A u (3p $\sigma$ ) and 21B u (3p $\pi$). Our best value for the vertical excitation energy to the 11B u state is 6.18 eV, close to previous equation-of-motion coupled-cluster with singles and doubles including noniterative triples [EOM - CCSD( )] and complete-active-space perturbation theory to second order (CASPT2) results, but significantly lower than most of the previous MR-CI and MR-CI based results. The computed vertical excitation energy to the 21A g state of 6.55 eV is significantly below previous EOM-CCSD(T) and EOM - CCSD( ) results and demonstrates the deficiencies of these methods in the case of MR situations. On the other hand, this excitation energy is larger than previous CASPT2 results for the 21A g state. The character of the 11B u state is predominantly of valence character, but is more diffuse than the ground state. values for the 11B u state range between 25.4 and 26.3a 0 2 in the three-state calculations.}, + Author = {Dallos, Michal and Lischka, Hans}, + Date-Added = {2018-04-19 13:08:10 +0000}, + Date-Modified = {2019-08-19 14:02:19 +0200}, + Day = {01}, + Doi = {10.1007/s00214-003-0557-9}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Apr}, + Number = {1}, + Pages = {16--26}, + Title = {A Systematic Theoretical Investigation of the Lowest Valence- and Rydberg-Excited Singlet States of Trans-Butadiene. The Character of the $^1B_u$ (V) State Revisited}, + Url = {https://doi.org/10.1007/s00214-003-0557-9}, + Volume = {112}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}} + +@article{Fli78, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2018-04-19 12:24:58 +0000}, + Date-Modified = {2019-08-19 14:06:16 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(78)87002-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {307--314}, + Title = {Electron-Impact Investigation of Excited Singlet States in 1,3-Butadiene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010478870025}, + Volume = {30}, + Year = {1978}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010478870025}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(78)87002-5}} + +@article{Mos73, + Author = {Oren A. Mosher and Wayne M. Flicker and Aron Kuppermann}, + Date-Added = {2018-04-19 11:33:47 +0000}, + Date-Modified = {2019-08-19 14:05:54 +0200}, + Doi = {10.1063/1.1680030}, + Eprint = {https://doi.org/10.1063/1.1680030}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6502--6511}, + Title = {Electronic Spectroscopy of sâ€trans 1,3â€Butadiene by Electron Impact}, + Url = {https://doi.org/10.1063/1.1680030}, + Volume = {59}, + Year = {1973}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}} + +@misc{zzz-tou-1, + Date-Added = {2018-04-14 15:24:15 +0000}, + Date-Modified = {2018-04-14 15:24:15 +0000}, + Note = {For formamide, the CCSD/def2-TZVPP vibrational frequency calculation returns one imaginary frequency, that disappears at the CCSD/\emph{aug}-cc-pVTZ level.}} + +@article{Hea94, + Author = {Martin Head-Gordon and Rudolph J. Rico and Manabu Oumi and Timothy J. Lee}, + Date-Added = {2018-04-14 10:57:29 +0000}, + Date-Modified = {2018-04-14 11:14:04 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(94)00070-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {21--29}, + Title = {A Doubles Correction to Electronic Excited States From Configuration Interaction in the Space of Single Substitutions}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261494000700}, + Volume = {219}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261494000700}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(94)00070-0}} + +@article{Obr83, + Author = {Kathleen O'Brien Lantz and Veronica Vaida}, + Date-Added = {2018-04-13 18:28:25 +0000}, + Date-Modified = {2018-04-13 18:29:01 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(93)85723-2}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {329--335}, + Title = {Direct Absorption Spectroscopy of the First Excited Electronic Band of Jet-Cooled H$_2$S}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261493857232}, + Volume = {215}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261493857232}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)85723-2}} + +@article{Pit02, + Author = {Pitarch-Ruiz, Jos{\'e} and S{\'a}nchez-Mar{\'\i}n, Jos{\'e} and Mart{\'\i}n, Inmaculada and Velasco, Ana Mar{\'\i}a}, + Date-Added = {2018-04-13 18:23:44 +0000}, + Date-Modified = {2018-04-13 18:24:08 +0000}, + Doi = {10.1021/jp020522w}, + Eprint = {https://doi.org/10.1021/jp020522w}, + Journal = {J. Phys. Chem. A}, + Number = {27}, + Pages = {6508--6514}, + Title = {Vertical Excitation Energies and Ionization Potentials of H$_2$S. A Size-Consistent Self-Consistent Singles and Doubles Configuration Interaction (SC)$^2$-MR-SDCI Calculation}, + Url = {https://doi.org/10.1021/jp020522w}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp020522w}} + +@article{Gup07, + Abstract = {Electron-H2S collision process is studied using the R-matrix method. Nine low-lying states of H2S molecule are considered in the R-matrix formalism to obtain elastic integral, differential, momentum transfer and excitation cross sections for this scattering system. We have represented our target states using configuration interaction (CI) wavefunctions. We obtained adequate representation of vertical spectrum of the target states included in the scattering calculations. The cross sections are compared with the experiment and other theoretical results. We have obtained good agreement for elastic and momentum transfer cross sections with experiment for entire energy range considered. The differential cross sections are in excellent agreement with experiment in the range 3--15 eV. A prominent feature of this calculation is the detection of a shape resonance in 2B2 symmetry which decays via dissociative electron attachment (DEA). Born correction is applied for the elastic and dipole allowed transition to account for higher partial waves excluded in the R-matrix calculation. The electron energy range is 0.025--15 eV. }, + Author = {Gupta, M. and Baluja, K. L.}, + Date-Added = {2018-04-13 09:35:11 +0000}, + Date-Modified = {2018-04-13 18:20:42 +0000}, + Day = {01}, + Doi = {10.1140/epjd/e2006-00245-5}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Mar}, + Number = {3}, + Pages = {475--483}, + Title = {Application of R-Matrix Method to Electron-H$_2$S Collisions in the Low Energy Range}, + Url = {https://doi.org/10.1140/epjd/e2006-00245-5}, + Volume = {41}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2006-00245-5}} + +@article{Abu86, + Abstract = {Electronic excitation of HS by impact with near-threshold-energy electrons has been studied. Comparison of the electron scattering data with optical spectra has led to the location of a number of optically forbidden electronic states. Of these{,} states at 5.4 and 5.8 eV excitation energy are assigned as the lowest-lying triplet states and [prime or minute]{,} respectively. A broad energy-loss band at 7.4 eV is assigned to a valence-excited state of symmetry{,} while structure at 8.55 eV is ascribed to excitation of a Rydberg state.}, + Author = {Abuain, Taher and Walker, Isobel C. and Dance, Donald F.}, + Date-Added = {2018-04-13 09:23:56 +0000}, + Date-Modified = {2018-04-13 18:08:21 +0000}, + Doi = {10.1039/F29868200811}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {811--816}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Excitation of Hydrogen Sulphide by Impact With (Near-Threshold) Low-Energy Electrons}, + Url = {http://dx.doi.org/10.1039/F29868200811}, + Volume = {82}, + Year = {1986}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29868200811}} + +@article{Mas79, + Author = {Harunobu Masuko and Yumio Morioka and Masatoshi Nakamura and Eiji Ishiguro and Michio Sasanuma}, + Date-Added = {2018-04-13 09:19:10 +0000}, + Date-Modified = {2018-04-13 18:08:01 +0000}, + Doi = {10.1139/p79-106}, + Eprint = {https://doi.org/10.1139/p79-106}, + Journal = {Can. J. Phys.}, + Number = {5}, + Pages = {745--760}, + Title = {Absorption Spectrum of the H$_2$S Molecule In The Vacuum Ultraviolet Region}, + Url = {https://doi.org/10.1139/p79-106}, + Volume = {57}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1139/p79-106}} + +@article{Vel04, + Author = {Velasco, A. M. and Mart{\'\i}n, I. and Pitarch-Ruiz, J. and S{\'a}nchez-Mar{\'\i}n, J.}, + Date-Added = {2018-04-13 08:55:05 +0000}, + Date-Modified = {2018-04-13 08:55:25 +0000}, + Doi = {10.1021/jp049415n}, + Eprint = {https://doi.org/10.1021/jp049415n}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {6724--6729}, + Title = {MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H2S}, + Url = {https://doi.org/10.1021/jp049415n}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp049415n}} + +@article{Chi18, + Abstract = {The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCIlevel calculation to date on hexatriene, using a polarized double-$\zeta$ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 1038 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 21Ag and 11Bu states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesized ring-minimum species of ozone that lies 1.3 eV higher than the open-ring-minimum energy structure and is separated from it by a barrier of 1.11 eV.}, + Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.}, + Date-Added = {2018-04-11 09:03:16 +0000}, + Date-Modified = {2018-04-11 09:03:16 +0000}, + Doi = {10.1021/acs.jpca.8b01554}, + File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = mar, + Number = {10}, + Pages = {2714--2722}, + Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}} + +@article{Ang08, + Author = {C. Angeli}, + Date-Added = {2018-04-11 09:03:09 +0000}, + Date-Modified = {2018-04-11 09:03:09 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1319--1333}, + Title = {On the Nature of the Ï€ → π∗ Ionic Excited States: The V State of Ethene as a Prototype}, + Volume = {30}, + Year = {2008}} + +@article{Li11, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2018-04-09 09:10:01 +0000}, + Date-Modified = {2018-04-09 09:10:33 +0000}, + Doi = {10.1063/1.3595513}, + Eprint = {https://doi.org/10.1063/1.3595513}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214118}, + Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States}, + Url = {https://doi.org/10.1063/1.3595513}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}} + +@article{Ser96, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P.}, + Date-Added = {2018-04-09 08:45:43 +0000}, + Date-Modified = {2018-04-09 08:45:52 +0000}, + Doi = {10.1021/ja961996+}, + Eprint = {https://doi.org/10.1021/ja961996+}, + Journal = {J. Am. Chem. Soc.}, + Number = {48}, + Pages = {12190--12199}, + Title = {Theoretical Study of the Electronic Spectroscopy of Peptides. 1. The Peptidic Bond:  Primary, Secondary, and Tertiary Amides}, + Url = {https://doi.org/10.1021/ja961996+}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja961996+}} + +@article{Bes99, + Author = {Besley, Nicholas A. and Hirst, Jonathan D.}, + Date-Added = {2018-04-09 08:44:44 +0000}, + Date-Modified = {2018-04-09 08:44:58 +0000}, + Doi = {10.1021/ja990064d}, + Eprint = {https://doi.org/10.1021/ja990064d}, + Journal = {J. Am. Chem. Soc.}, + Number = {37}, + Pages = {8559--8566}, + Title = {Ab Initio Study of the Electronic Spectrum of Formamide with Explicit Solvent}, + Url = {https://doi.org/10.1021/ja990064d}, + Volume = {121}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja990064d}} + +@misc{zzz-tou-2, + Date-Added = {2018-04-09 08:07:14 +0000}, + Date-Modified = {2018-04-14 15:30:33 +0000}, + Note = {The larger deviations with CCSDTQ is likely due to the larger number of Rydberg states, more basis set sensitive, in that set. Let us note also that several CCSDTQ/\emph{aug}-cc-pVTZ reference values are obtained by correcting CCSDTQ/\emph{aug}-cc-pVDZ values. However, such procedure has been shown to be very robust above, so that it does not impact the present analysis.}} + +@article{Gin97, + Author = {J.M. Gingell and N.J. Mason and H. Zhao and I.C. Walker and M.R.F. Siggel}, + Date-Added = {2018-04-06 08:29:33 +0000}, + Date-Modified = {2018-04-06 08:30:02 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00137-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {191 - 205}, + Title = {Vuv Optical-Absorption and Electron-Energy-Loss Spectroscopy of Formamide}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497001377}, + Volume = {220}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497001377}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00137-7}} + +@article{Sta75, + Author = {Ralph H. Staley and Lawrence B. Harding and W.A. Goddard and J.L. Beauchamp}, + Date-Added = {2018-04-06 06:22:40 +0000}, + Date-Modified = {2018-04-06 06:23:12 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(75)85345-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {589--593}, + Title = {Triplet States of the Amide Group. Trapped Electron Spectra of Formamide and Related Molecules}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261475853450}, + Volume = {36}, + Year = {1975}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261475853450}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(75)85345-0}} + +@article{Ral13, + Abstract = {We report differential and integral cross sections for excitation of the 3 B 1 , 1 B 1 , 3 A 2 , 1 A 2 , 3 A 1 and 1 A 1 states of H 2 O by 9--20 eV electrons. The measurements are taken by conventional differential electron energy loss spectroscopy techniques, while the calculations employ the Schwinger multichannel method within a ten-channel approximation. The new data are compared with previous experimental and theoretical results. The present measurements and calculations agree reasonably well both with each other and with prior theoretical efforts but show discrepancies with prior measurements. Reasons for those discrepancies are considered and discussed.}, + Author = {K Ralphs and G Serna and L R Hargreaves and M A Khakoo and C Winstead and V McKoy}, + Date-Added = {2018-04-03 08:59:32 +0000}, + Date-Modified = {2018-04-03 11:21:56 +0000}, + Journal = {J. Phys. B}, + Number = {12}, + Pages = {125201}, + Title = {Excitation of the Six Lowest Electronic Transitions in Water by 9--20 eV Electrons}, + Url = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}} + +@article{Wal45, + Author = {Walsh, A. D.}, + Date-Added = {2018-04-02 18:11:08 +0000}, + Date-Modified = {2019-08-19 14:05:31 +0200}, + Doi = {10.1039/TF9454100498}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {498--505}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Absorption Spectra of Acrolein{,} Crotonaldehyde and Mesityl Oxide in the Vacuum Ultra-Violet}, + Url = {http://dx.doi.org/10.1039/TF9454100498}, + Volume = {41}, + Year = {1945}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9454100498}} + +@article{Xin93, + Author = {Xing Xing and Ruth McDiarmid and John G. Philis and Lionel Goodman}, + Date-Added = {2018-04-01 09:21:33 +0000}, + Date-Modified = {2019-08-19 14:08:23 +0200}, + Doi = {10.1063/1.465686}, + Eprint = {https://doi.org/10.1063/1.465686}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {7565--7573}, + Title = {Vibrational Assignments in the $3p$ Rydberg States of Acetone}, + Url = {https://doi.org/10.1063/1.465686}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465686}} + +@article{Mer96b, + Author = {Manuela Merch{\'a}n and Bj{\"o}rn O. Roos and Ruth McDiarmid and Xing Xing}, + Date-Added = {2018-04-01 08:52:17 +0000}, + Date-Modified = {2019-08-19 13:21:23 +0200}, + Doi = {10.1063/1.470976}, + Eprint = {https://doi.org/10.1063/1.470976}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {1791--1804}, + Title = {A Combined Theoretical and Experimental Determination of the Electronic Spectrum of Acetone}, + Url = {https://doi.org/10.1063/1.470976}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.470976}} + +@article{Puz18, + Author = {Puzzarini, Cristina and Barone, Vincenzo}, + Date-Added = {2018-03-29 11:20:00 +0000}, + Date-Modified = {2018-03-29 15:10:35 +0000}, + Doi = {10.1021/acs.accounts.7b00603}, + Eprint = {https://doi.org/10.1021/acs.accounts.7b00603}, + Journal = {Acc. Chem. Res.}, + Number = {2}, + Pages = {548--556}, + Title = {Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry}, + Url = {https://doi.org/10.1021/acs.accounts.7b00603}, + Volume = {51}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.7b00603}} + +@article{Bre16b, + Author = {Br{\'e}mond, {\'E}ric and Savarese, Marika and Su, Neil Qiang and P{\'e}rez-Jim{\'e}nez, {\'A}ngel Jos{\'e} and Xu, Xin and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2018-03-29 11:15:02 +0000}, + Date-Modified = {2018-06-14 10:22:05 +0000}, + Doi = {10.1021/acs.jctc.5b01144}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b01144}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {459--465}, + Title = {Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules}, + Url = {https://doi.org/10.1021/acs.jctc.5b01144}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01144}} + +@article{Pen16, + Author = {Penocchio, Emanuele and Piccardo, Matteo and Barone, Vincenzo}, + Date-Added = {2018-03-29 10:52:54 +0000}, + Date-Modified = {2018-03-29 15:10:30 +0000}, + Doi = {10.1021/acs.jctc.6b00520}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00520}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {3001--3001}, + Title = {Correction to Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route}, + Url = {https://doi.org/10.1021/acs.jctc.6b00520}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00520}} + +@article{Coe13, + Author = {J. P. Coe and M. J. Paterson}, + Date-Added = {2018-03-27 07:08:40 +0000}, + Date-Modified = {2018-03-27 07:09:19 +0000}, + Doi = {10.1063/1.4824888}, + Eprint = {https://doi.org/10.1063/1.4824888}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154103}, + Title = {State-Averaged Monte Carlo Configuration Interaction Applied to Electronically Excited States}, + Url = {https://doi.org/10.1063/1.4824888}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4824888}} + +@article{Wal87, + Author = {K. N. Walzl and C. F. Koerting and A. Kuppermann}, + Date-Added = {2018-03-27 05:58:48 +0000}, + Date-Modified = {2018-03-27 06:48:44 +0000}, + Doi = {10.1063/1.452935}, + Eprint = {https://doi.org/10.1063/1.452935}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3796--3803}, + Title = {Electron-Impact Spectroscopy of Acetaldehyde}, + Url = {https://doi.org/10.1063/1.452935}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452935}} + +@article{Ang05b, + Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia}, + Date-Added = {2018-03-26 10:20:39 +0000}, + Date-Modified = {2018-03-26 10:21:48 +0000}, + Doi = {10.1063/1.1862236}, + Eprint = {https://doi.org/10.1063/1.1862236}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114304}, + Title = {Ab Initio $N$-Electron Valence State Perturbation Theory Study of the Adiabatic Transitions in Carbonyl Molecules: Formaldehyde, Acetaldehyde, and Acetone}, + Url = {https://doi.org/10.1063/1.1862236}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1862236}} + +@article{All84, + Author = {Michael Allan}, + Date-Added = {2018-03-23 13:35:12 +0000}, + Date-Modified = {2019-11-07 11:29:00 +0100}, + Doi = {10.1063/1.446683}, + Eprint = {https://doi.org/10.1063/1.446683}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6020--6024}, + Title = {The Excited States of 1,3-Butadiyne Determined by Electron Energy Loss Spectroscopy}, + Url = {https://doi.org/10.1063/1.446683}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.446683}} + +@article{Hai79, + Author = {H.-J. Haink and M. Jungen}, + Date-Added = {2018-03-23 13:32:36 +0000}, + Date-Modified = {2019-08-19 13:49:01 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(79)80652-1}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {319--322}, + Title = {Excited States of the Polyacetylenes. Analysis of the Near Ultraviolet Spectra of Diacetylene and Triacetylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479806521}, + Volume = {61}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479806521}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(79)80652-1}} + +@article{Con74, + Author = {Robert E. Connors and John L. Roebber and Karl Weiss}, + Date-Added = {2018-03-23 07:24:03 +0000}, + Date-Modified = {2018-03-23 07:24:22 +0000}, + Doi = {10.1063/1.1681016}, + Eprint = {https://doi.org/10.1063/1.1681016}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5011-5024}, + Title = {Vacuum Ultraviolet Spectroscopy of Cyanogen and Cyanoacetylenes}, + Url = {https://doi.org/10.1063/1.1681016}, + Volume = {60}, + Year = {1974}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1681016}} + +@article{Bel69, + Author = {S. Bell and G.J. Cartwright and G.B. Fish and D.O. O'Hare and R.K. Ritchie and A.D. Walsh and P.A. Warsop}, + Date-Added = {2018-03-23 07:22:26 +0000}, + Date-Modified = {2018-03-23 07:22:46 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(69)90251-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {162--163}, + Title = {The Electronic Spectrum of Cyanogen}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269902513}, + Volume = {30}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269902513}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(69)90251-3}} + +@article{Cal63, + Abstract = {Rotational analysis of the 3000 {\AA} band system shows the transition to be 3 Σ u + <- 1 Σ g + ( B 0 Ì - B 0 ") is -0.0039 cm -1 , the triplet spin-splitting constants λ and γ are -0.22 and -0.018 cm -1 and the oscillator strength f of the system is 3 × 10 -9 .}, + Author = {J H Callomon and A B Davey}, + Date-Added = {2018-03-23 07:06:25 +0000}, + Date-Modified = {2018-03-23 07:07:09 +0000}, + Journal = {Proc. Phys. Soc. (London)}, + Number = {2}, + Pages = {335--336}, + Title = {Rotational Analysis of the 3000 \AA\ Absorption System of Cyanogen, C$_2$N$_2$}, + Url = {http://stacks.iop.org/0370-1328/82/i=2/a=123}, + Volume = {82}, + Year = {1963}, + Bdsk-Url-1 = {http://stacks.iop.org/0370-1328/82/i=2/a=123}} + +@article{Rei09, + Author = {Hanna Reisler and Anna I. Krylov}, + Date-Added = {2018-03-22 12:16:52 +0000}, + Date-Modified = {2018-03-27 06:50:10 +0000}, + Doi = {10.1080/01442350902989170}, + Eprint = {https://doi.org/10.1080/01442350902989170}, + Journal = {Int. Rev. Phys. Chem.}, + Number = {2}, + Pages = {267--308}, + Publisher = {Taylor & Francis}, + Title = {Interacting Rydberg and Valence States in Radicals and Molecules: Experimental and Theoretical Studies}, + Url = {https://doi.org/10.1080/01442350902989170}, + Volume = {28}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1080/01442350902989170}} + +@article{Noo97, + Author = {Marcel Nooijen and Rodney J. Bartlett}, + Date-Added = {2018-03-21 15:05:15 +0000}, + Date-Modified = {2018-03-21 15:05:50 +0000}, + Doi = {10.1063/1.474000}, + Eprint = {https://doi.org/10.1063/1.474000}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {6441-6448}, + Title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory}, + Url = {https://doi.org/10.1063/1.474000}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.474000}} + +@article{Dut18, + Author = {Dutta, Achintya Kumar and Nooijen, Marcel and Neese, Frank and Izs{\'a}k, R{\'o}bert}, + Date-Added = {2018-03-21 15:02:41 +0000}, + Date-Modified = {2018-03-27 06:55:52 +0000}, + Doi = {10.1021/acs.jctc.7b00802}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00802}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {72--91}, + Title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies}, + Url = {https://doi.org/10.1021/acs.jctc.7b00802}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00802}} + +@article{Nee12, + Abstract = {Abstract ORCA is a generalâ€purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, manyâ€body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry}, + Author = {Frank Neese}, + Date-Added = {2018-03-21 14:58:05 +0000}, + Date-Modified = {2018-03-21 15:05:01 +0000}, + Doi = {10.1002/wcms.81}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {1}, + Pages = {73--78}, + Title = {The ORCA Program System}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.81}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.81}, + Bdsk-Url-2 = {https://dx.doi.org/10.1002/wcms.81}} + +@misc{zzz-boi-2, + Date-Added = {2018-03-20 13:49:18 +0000}, + Date-Modified = {2018-03-20 13:49:18 +0000}, + Note = {In fact, they are slightly out-of-plane due to the steric stress between the NH groups of the two closest pyrrole rings. They therefore belong to the $C_2$ point group.}} + +@article{Kru06, + Author = {Krukau, A. V. and Vydrov, O. A. and Izmaylov, A. F. and Scuseria, G. E.}, + Date-Added = {2018-03-20 12:12:29 +0000}, + Date-Modified = {2018-03-20 12:39:35 +0000}, + Doi = {10.1063/1.2404663}, + Journal = {J. Chem. Phys.}, + Pages = {224106}, + Title = {Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2404663}} + +@article{Izm06, + Author = {Izmaylov, A. F. and Scuseria, G. E. and Frisch, M. J.}, + Date-Added = {2018-03-20 12:12:03 +0000}, + Date-Modified = {2018-03-20 12:39:18 +0000}, + Doi = {10.1063/1.2347713}, + Journal = {J. Chem. Phys.}, + Pages = {104103}, + Title = {Efficient Evaluation of Short-Range Hartree-Fock Exchange in Large Molecules and Periodic Systems}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2347713}} + +@article{Hen09c, + Author = {Henderson, T. M. and Izmaylov, A. F. and Scalmani, G. and Scuseria, G. E.}, + Date-Added = {2018-03-20 12:11:43 +0000}, + Date-Modified = {2018-03-20 12:39:54 +0000}, + Doi = {10.1063/1.3185673}, + Journal = {J. Chem. Phys.}, + Pages = {044108}, + Title = {Can Short-Range Hybrids Describe Long-Range-Dependent Properties?}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3185673}} + +@article{Hey04, + Author = {Heyd, J. and Scuseria, G.}, + Date-Added = {2018-03-20 12:10:55 +0000}, + Date-Modified = {2018-03-20 12:38:50 +0000}, + Doi = {10.1063/1.1760074}, + Journal = {J. Chem. Phys.}, + Pages = {1187--1192}, + Title = {Efficient Hybrid Density Functional Calculations in Solids: The HS-Ernzerhof Screened Coulomb Hybrid Functional}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1760074}} + +@article{Hey05, + Author = {Heyd, J. and Peralta, J. E. and Scuseria, G. E. and Martin, R. L.}, + Date-Added = {2018-03-20 12:10:20 +0000}, + Date-Modified = {2018-03-20 12:38:44 +0000}, + Doi = {10.1063/1.2085170}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Title = {Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2085170}} + +@article{Pev12d, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 12:08:35 +0000}, + Date-Modified = {2018-03-20 12:34:15 +0000}, + Doi = {10.1039/c2cp42576a}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16187--16191}, + Title = {Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solidstate Physics}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/c2cp42576a}} + +@article{Yu16a, + Author = {Yu, Haoyu S. and He, Xiao and Li, Shaohong L. and Truhlar, Donald G.}, + Date-Added = {2018-03-20 12:02:41 +0000}, + Date-Modified = {2018-03-20 12:32:27 +0000}, + Doi = {10.1039/C6SC00705H}, + Issue = {8}, + Journal = {Chem. Sci.}, + Pages = {5032--5051}, + Title = {MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/C6SC00705H}} + +@article{Ste94, + Author = {Stephens, P. J. and Devlin, F. J. and Frisch, M. J. and Chabalowski, C. F.}, + Date-Added = {2018-03-20 11:56:18 +0000}, + Date-Modified = {2018-03-20 11:56:21 +0000}, + Doi = {10.1021/j100096a001}, + Journal = {J. Phys. Chem.}, + Pages = {11623--11627}, + Title = {Ab initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/j100096a001}} + +@article{Bar94, + Author = {Barone, V. and Orlandini, L. and Adamo, C.}, + Date-Added = {2018-03-20 11:55:56 +0000}, + Date-Modified = {2018-03-20 12:37:04 +0000}, + Doi = {10.1016/0009-2614(94)01238-5}, + Journal = {Chem. Phys. Lett.}, + Pages = {295--300}, + Title = {Proton Transfer in Model Hydrogen-Bonded Systems by a Density Functional Approach}, + Volume = {231}, + Year = {1994}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(94)01238-5}} + +@article{Wil01, + Author = {Wilson, P. J. and Bradley, T. J. and Tozer, D. J.}, + Date-Added = {2018-03-20 11:54:25 +0000}, + Date-Modified = {2018-03-20 12:37:49 +0000}, + Doi = {10.1063/1.1412605}, + Journal = {J. Chem. Phys.}, + Pages = {9233--9242}, + Title = {Hybrid Exchange-Correlation Functional Determined from Thermochemical Data and Ab Initio Potentials}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1412605}} + +@article{Sta03, + Author = {Staroverov, V. N. and Scuseria, G. E. and Tao, J. and Perdew, J. P.}, + Date-Added = {2018-03-20 11:51:28 +0000}, + Date-Modified = {2018-03-20 12:34:56 +0000}, + Doi = {10.1063/1.1626543}, + Journal = {J. Chem. Phys.}, + Pages = {12129--12137}, + Title = {Comparative Assessment of a New Nonempirical Density Functional: Molecules and Hydrogen-Bonded Complexes}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1626543}} + +@article{Boe01, + Author = {Boese, A. D. and Handy, N. C.}, + Date-Added = {2018-03-20 11:37:28 +0000}, + Date-Modified = {2018-03-20 12:30:59 +0000}, + Doi = {10.1063/1.1347371}, + Journal = {J. Chem. Phys.}, + Pages = {5497--5503}, + Title = {A New Parametrization of Exchange-Correlation Generalized Gradient Approximation Functionals}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Boe00, + Author = {Boese, H, A. D. and Doltsinis, N. L. and Handy, N. C. and Sprik, M.}, + Date-Added = {2018-03-20 11:37:28 +0000}, + Date-Modified = {2018-03-20 12:31:08 +0000}, + Doi = {10.1063/1.1347371}, + Journal = {J. Chem. Phys.}, + Pages = {1670--1678}, + Title = {New Generalized Gradient Approximation Functionals}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Tao03, + Author = {Tao, J. M. and Perdew, J. P. and Staroverov, V. N. and Scuseria, G. E.}, + Date-Added = {2018-03-20 11:36:38 +0000}, + Date-Modified = {2018-03-20 12:31:50 +0000}, + Doi = {PhysRevLett.91.146401}, + Journal = {Phys. Rev. Lett.}, + Pages = {146401}, + Title = {Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids}, + Volume = {91}, + Year = {2003}, + Bdsk-Url-1 = {https://dx.doi.org/PhysRevLett.91.146401}} + +@article{Yu16b, + Author = {Yu, Haoyu S. and He, Xiao and Truhlar, Donald G.}, + Date-Added = {2018-03-20 11:35:51 +0000}, + Date-Modified = {2018-03-20 12:32:18 +0000}, + Doi = {10.1021/acs.jctc.5b01082}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1280--1293}, + Title = {MN15-L: A New Local Exchange-Correlation Functional for Kohn--Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b01082}} + +@article{Pev12c, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:35:04 +0000}, + Date-Modified = {2018-03-20 12:33:50 +0000}, + Doi = {10.1039/c2cp42025b}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {13171--13174}, + Title = {An Improved and Broadly Accurate Local Approximation to the Exchange--Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/c2cp42025b}} + +@article{Pev12b, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:49 +0000}, + Date-Modified = {2018-03-20 11:35:00 +0000}, + Doi = {10.1021/jz201525m}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--124}, + Title = {M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/jz201525m}} + +@article{Pev12a, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:23 +0000}, + Date-Modified = {2018-03-20 11:34:29 +0000}, + Doi = {10.1021/ct3002656}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2310--2319}, + Title = {Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct3002656}} + +@article{Mie89, + Author = {Miehlich, B. and Savin, A. and Stoll, H. and Preuss, H.}, + Date-Added = {2018-03-20 11:32:40 +0000}, + Date-Modified = {2018-03-20 12:25:47 +0000}, + Doi = {10.1016/0009-2614(89)87234-3}, + Journal = {Chem. Phys. Lett.}, + Pages = {200--206}, + Title = {Results Obtained with the Correlation-Energy Density Functionals of Becke and Lee, Yang and Parr}, + Volume = {157}, + Year = {1989}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(89)87234-3}} + +@article{Vos80, + Author = {Vosko, S. H. and Wilk, L. and Nusair, M.}, + Date-Added = {2018-03-20 11:31:04 +0000}, + Date-Modified = {2018-03-20 12:25:01 +0000}, + Doi = {10.1139/p80-159}, + Journal = {Can. J. Phys.}, + Pages = {1200--1211}, + Title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis}, + Volume = {58}, + Year = {1980}, + Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}} + +@book{Sla74b, + Address = {New York}, + Author = {Slater, J. C.}, + Date-Added = {2018-03-20 11:30:14 +0000}, + Date-Modified = {2018-03-20 11:30:36 +0000}, + Doi = {10.1103/PhysRev.140.A1133}, + Publisher = {McGraw-Hill}, + Title = {The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids}, + Volume = {4}, + Year = {1974}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRev.140.A1133}} + +@article{Kuc01, + Author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett}, + Date-Added = {2018-03-15 16:29:45 +0000}, + Date-Modified = {2018-03-21 10:10:34 +0000}, + Doi = {10.1063/1.1416173}, + Eprint = {https://doi.org/10.1063/1.1416173}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {8263-8266}, + Title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, + Url = {https://doi.org/10.1063/1.1416173}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}} + +@article{Dor16, + Abstract = {R-matrixcalculations on electron collisions with CO are reported whose aim is to identify anyhigher-lying resonances above the well-reported and lowest 2 $\Pi$ resonance atabout 1.6 eV. Extensive tests with respect to basis sets, target models and scatteringmodels are performed. The final results are reported for the larger cc-pVTZ basis setusing a 50 state close-coupling (CC) calculation. The Breit-Wigner eigenphase sum and thetime-delay methods are used to detect and fit any resonances. Both these methods find avery narrow 2 $\Sigma$ + symmetry Feshbach-type resonance very close to thetarget excitation threshold of the b 3 $\Sigma$ + state which lies at 12.9 eV in the calculations. Thisresonance is seen in the CC calculation using cc-pVTZ basis set while a CC calculationusing the cc-pVDZ basis set does not produce this feature. The electronic structure ofCO-- is analysedin the asymptotic region; 45 molecular states are found to correlate with statesdissociating to an anion and an atom. Electronic structure calculations are used to studythe behaviour of these states at large internuclear separation. Quantitative results forthe total, elastic and electronic excitation cross sections are also presented. Thesignificance of these results for models of the observed dissociative electron attachmentof CO in the 10 eV region is discussed.}, + Author = {Dora, Amar and Tennyson, Jonathan and Chakrabarti, Kalyan}, + Date-Added = {2018-03-15 16:16:20 +0000}, + Date-Modified = {2018-03-21 10:11:22 +0000}, + Day = {06}, + Doi = {10.1140/epjd/e2016-70124-7}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Oct}, + Number = {10}, + Pages = {197}, + Title = {Higher Lying Resonances in Low-Energy Electron Scattering with Carbon Monoxide}, + Url = {https://doi.org/10.1140/epjd/e2016-70124-7}, + Volume = {70}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2016-70124-7}} + +@article{Zyu03, + Author = {A. S. Zyubin and A. M. Mebel}, + Date-Added = {2018-03-14 13:13:40 +0000}, + Date-Modified = {2018-03-21 10:11:38 +0000}, + Doi = {10.1063/1.1605092}, + Eprint = {https://doi.org/10.1063/1.1605092}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {6581--6587}, + Title = {Accurate Prediction of Excitation Energies to High-Lying Rydberg Electronic States: Rydberg States of Acetylene as a Case Study}, + Url = {https://doi.org/10.1063/1.1605092}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1605092}} + +@article{Rih12, + Author = {Rihn, Sandra and Retailleau, Pascal and De Nicola, Antoinette and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2018-03-13 17:01:43 +0000}, + Date-Modified = {2018-03-13 17:01:57 +0000}, + Doi = {10.1021/jo301059u}, + Eprint = {https://doi.org/10.1021/jo301059u}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8851--8863}, + Title = {Synthetic Routes to Fluorescent Dyes Exhibiting Large Stokes Shifts}, + Url = {https://doi.org/10.1021/jo301059u}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/jo301059u}} + +@article{Liu15b, + Author = {Liu, Yu-Hui and Lan, Sheng-Cheng and Zhu, Chaoyuan and Lin, Sheng-Hsien}, + Date-Added = {2018-03-13 16:56:26 +0000}, + Date-Modified = {2018-03-13 16:56:40 +0000}, + Doi = {10.1021/acs.jpca.5b03557}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b03557}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {6269--6274}, + Title = {Intersystem Crossing Pathway in Quinoline--Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer}, + Url = {https://doi.org/10.1021/acs.jpca.5b03557}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b03557}} + +@article{Sta16d, + Author = {Anton J. Stasyuk and Patrick Bultinck and Daniel T. Gryko and Micha{\l} K. Cyra{\'n}ski}, + Date-Added = {2018-03-13 16:48:58 +0000}, + Date-Modified = {2018-03-13 16:49:18 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochem.2015.08.013}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hydrogen bond, DFT-calculations, Fluorescence, ESIPT, Imidazo[1,2-]pyridine}, + Pages = {198--213}, + Title = {The effect of hydrogen bond strength on emission properties in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Volume = {314}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2015.08.013}} + +@article{Zho17b, + Author = {Zhou, Qiao and Du, Can and Yang, Li and Zhao, Meiyu and Dai, Yumei and Song, Peng}, + Date-Added = {2018-03-13 16:46:33 +0000}, + Date-Modified = {2018-03-13 16:46:48 +0000}, + Doi = {10.1021/acs.jpca.7b04051}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b04051}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {4645--4651}, + Title = {Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores}, + Url = {https://doi.org/10.1021/acs.jpca.7b04051}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b04051}} + +@article{Omi16, + Author = {Omidyan, Reza and Iravani, Maryam}, + Date-Added = {2018-03-13 16:44:43 +0000}, + Date-Modified = {2018-03-13 16:44:57 +0000}, + Doi = {10.1021/acs.jpca.5b12122}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b12122}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1012--1019}, + Title = {Excited State Proton Transfer and Deactivation Mechanism of 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine and Its Analogues: A Theoretical Study}, + Url = {https://doi.org/10.1021/acs.jpca.5b12122}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b12122}} + +@article{Tag17, + Author = {Takagi, Koji and Ito, Kaede and Yamada, Yoshihiro and Nakashima, Takuya and Fukuda, Ryoichi and Ehara, Masahiro and Masu, Hyuma}, + Date-Added = {2018-03-13 16:40:51 +0000}, + Date-Modified = {2018-03-13 16:41:02 +0000}, + Doi = {10.1021/acs.joc.7b01967}, + Eprint = {https://doi.org/10.1021/acs.joc.7b01967}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {12173--12180}, + Title = {Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active Ï€-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion}, + Url = {https://doi.org/10.1021/acs.joc.7b01967}, + Volume = {82}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.7b01967}} + +@article{Bud16, + Author = {Budz{\'a}k, {\v S}imon and Jacquemin, Denis}, + Date-Added = {2018-03-13 16:04:23 +0000}, + Date-Modified = {2018-06-14 10:20:44 +0000}, + Doi = {10.1021/acs.jpcb.6b04474}, + Eprint = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Journal = {J. Phys. Chem. B}, + Number = {27}, + Pages = {6730--6738}, + Title = {Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe}, + Url = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.6b04474}} + +@article{Aza16, + Abstract = {Dyes undergoing excited-state intramolecular proton transfer (ESIPT) are known to present large Stokes shifts as a result of the important geometrical reorganisation following photon absorption. When the ESIPT process is not quantitative{,} one can obtain dual emitters characterised by two distinct fluorescence bands{,} observed due to emissions from both the canonical and ESIPT isomers. However{,} dual emission generally requires to maintain a very specific balance{,} as the relative excited-state free energies of the two tautomers have to be within a narrow window to observe the phenomenon. Consequently{,} simple chemical intuition is insufficient to optimise dual emission. In the present contribution{,} we investigate{,} with the help of quantum-mechanical tools and more precisely{,} time-dependent density functional theory (TD-DFT) and algebraic diagrammatic construction (ADC){,} a wide panel of possible ESIPT/dual emitters with various substituents. The selected protocol is first shown to be very robust on a series of structures with known experimental behaviour{,} and next is applied to novel derivatives with various substituents located at different positions. This work encompasses the largest chemical library of potential ESIPT compounds studied to date. We pinpoint the most promising combinations for building dual emitters{,} highlight unexpected combination effects and rationalise the impact of the different auxochromes.}, + Author = {Azarias, Cloe and Budzak, Simon and Laurent, Adele D. and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2018-03-13 14:40:05 +0000}, + Date-Modified = {2018-03-13 14:40:13 +0000}, + Doi = {10.1039/C5SC04826E}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {3763--3774}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning ESIPT fluorophores into dual emitters}, + Url = {http://dx.doi.org/10.1039/C5SC04826E}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC04826E}} + +@article{Che14d, + Author = {Cheng, Jinling and Liu, Di and Bao, Lijun and Xu, Kai and Yang, Yang and Han, Keli}, + Date-Added = {2018-03-13 14:35:56 +0000}, + Date-Modified = {2018-03-13 14:36:13 +0000}, + Doi = {10.1002/asia.201402779}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {charge transfer, enols, fluorescence, hydrogen bonds, photophysics}, + Number = {11}, + Pages = {3215--3220}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Single 2-(2′-Hydroxyphenyl)benzothiazole Derivative Can Achieve Pure White-Light Emission}, + Url = {http://dx.doi.org/10.1002/asia.201402779}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201402779}} + +@article{Liu17, + Abstract = {Structurally simple pyrazole derivatives that exhibit excited-state intramolecular proton transfer (ESIPT) were synthesized. While these compounds displayed deep violet fluorescence in solution{,} in the crystalline state they showed white emission from the enol and keto forms.}, + Author = {Liu, Huapeng and Cheng, Xiao and Zhang, Houyu and Wang, Yue and Zhang, Hongyu and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 14:23:12 +0000}, + Date-Modified = {2018-03-13 14:23:20 +0000}, + Doi = {10.1039/C7CC03758A}, + Issue = {55}, + Journal = {Chem. Commun.}, + Pages = {7832--7835}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT-active organic compounds with white luminescence based on crystallization-induced keto emission (CIKE)}, + Url = {http://dx.doi.org/10.1039/C7CC03758A}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC03758A}} + +@article{Mai15, + Abstract = {A unique example of an ESIPT coupled AIEE process{,} associated with a single molecule (1){,} is utilized for generating multiple luminescent colors (blue-green-white-yellow). The J-aggregated state of 1 forms a luminescent gel in THF and this luminescent property is retained even in the solid state.}, + Author = {Maity, Arunava and Ali, Firoj and Agarwalla, Hridesh and Anothumakkool, Bihag and Das, Amitava}, + Date-Added = {2018-03-13 14:22:26 +0000}, + Date-Modified = {2018-03-13 14:22:33 +0000}, + Doi = {10.1039/C4CC09211B}, + Issue = {11}, + Journal = {Chem. Commun.}, + Pages = {2130--2133}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning of multiple luminescence outputs and white-light emission from a single gelator molecule through an ESIPT coupled AIEE process}, + Url = {http://dx.doi.org/10.1039/C4CC09211B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC09211B}} + +@article{Tan11b, + Author = {Tang, Kuo-Chun and Chang, Ming-Jen and Lin, Tsung-Yi and Pan, Hsiao-An and Fang, Tzu-Chien and Chen, Kew-Yu and Hung, Wen-Yi and Hsu, Yu-Hsiang and Chou, Pi-Tai}, + Date-Added = {2018-03-13 14:19:52 +0000}, + Date-Modified = {2018-03-13 14:20:08 +0000}, + Doi = {10.1021/ja2062693}, + Eprint = {https://doi.org/10.1021/ja2062693}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 21957929}, + Number = {44}, + Pages = {17738--17745}, + Title = {Fine Tuning the Energetics of Excited-State Intramolecular Proton Transfer (ESIPT): White Light Generation in A Single ESIPT System}, + Url = {https://doi.org/10.1021/ja2062693}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja2062693}} + +@article{Hey17, + Author = {Heyer, Elodie and Benelhadj, Karima and Budz{\'a}k, Simon and Jacquemin, Denis and Massue, Julien and Ulrich, Gilles}, + Date-Added = {2018-03-13 14:16:08 +0000}, + Date-Modified = {2018-03-13 14:16:16 +0000}, + Doi = {10.1002/chem.201700299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {benzazoles, density functional calculations, fluorescence, proton transport, solid-state reactions}, + Number = {30}, + Pages = {7324--7336}, + Title = {On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2′-Hydroxybenzofuran)benzazole (HBBX) Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201700299}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201700299}} + +@article{Kwo13, + Author = {Kwon, Ji Eon and Park, Sanghyuk and Park, Soo Young}, + Date-Added = {2018-03-13 14:15:34 +0000}, + Date-Modified = {2018-03-13 14:15:48 +0000}, + Doi = {10.1021/ja404256s}, + Eprint = {https://doi.org/10.1021/ja404256s}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 23876082}, + Number = {30}, + Pages = {11239--11246}, + Title = {Realizing Molecular Pixel System for Full-Color Fluorescence Reproduction: RGB-Emitting Molecular Mixture Free from Energy Transfer Crosstalk}, + Url = {https://doi.org/10.1021/ja404256s}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja404256s}} + +@article{Kwo11, + Author = {Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2018-03-13 14:07:10 +0000}, + Date-Modified = {2018-03-13 14:07:17 +0000}, + Doi = {10.1002/adma.201102046}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {excited-state intramolecular proton transfer, organic optoelectronics, fluorescence, sensor, imaging}, + Number = {32}, + Pages = {3615--3642}, + Publisher = {WILEY-VCH Verlag}, + Title = {Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process}, + Url = {http://dx.doi.org/10.1002/adma.201102046}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201102046}} + +@article{Sta16c, + Author = {Anton J. Stasyuk and Piotr J. Cywi{\'n}ski and Daniel T. Gryko}, + Date-Added = {2018-03-13 13:52:29 +0000}, + Date-Modified = {2018-03-13 13:52:41 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}, + Issn = {1389-5567}, + Journal = {J. Photochem. Photobiol. C: Photochem. Rev.}, + Keywords = {Excited-state intramolecular proton transfer, Hydrogen bond, Imidazo[1,2-]pyridine, Aggregation-induced emission enhancement, Aromaticity}, + Pages = {116--137}, + Title = {Excited-state intramolecular proton transfer in 2′-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Volume = {28}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}} + +@article{Par09, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Kim, Se Hun and Seo, Jangwon and Chung, Kyeongwoon and Park, Sun-Young and Jang, Du-Jeon and Medina, Bego{\~n}a Mili{\'a}n and Gierschner, Johannes and Park, Soo Young}, + Date-Added = {2018-03-13 13:50:39 +0000}, + Date-Modified = {2018-03-13 13:50:49 +0000}, + Doi = {10.1021/ja902533f}, + Eprint = {https://doi.org/10.1021/ja902533f}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 19480450}, + Number = {39}, + Pages = {14043--14049}, + Title = {A White-Light-Emitting Molecule: Frustrated Energy Transfer between Constituent Emitting Centers}, + Url = {https://doi.org/10.1021/ja902533f}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja902533f}} + +@article{Suz18, + Abstract = {Fluorophores that can undergo excited-state intramolecular proton transfer (ESIPT) represent promising scaffolds for the design of compounds that show red-shifted fluorescence. Herein{,} we disclose new near infrared-emissive materials based on a dialkylamine-strapped 2{,}5-dithienylpyrrole as an ESIPT scaffold. The introduction of electron-accepting units to the terminal positions of this scaffold generates acceptor-[small pi]-donor-[small pi]-acceptor (A-[small pi]-D-[small pi]-A) type [small pi]-conjugated compounds. Following the ESIPT{,} the electron-donating ability of the core scaffold increases{,} which results in a substantially red-shifted emission in the NIR region{,} while increasing the oscillator strength. The electron-accepting units play a vital role to achieve intense and red-shifted emission from the ESIPT state. The strapped dialkylamine chain that forms an intramolecular hydrogen bond is also essential to induce the ESIPT. Moreover{,} an extended A-[small pi]-D-[small pi]-A skeleton enables two-photon excitation with the NIR light. One of the derivatives that satisfy these features{,} i.e.{,} borylethenyl-substituted 5{,} exhibited an intense NIR emission in polar solvents such as acetone ([small lambda]em = 708 nm{,} [capital Phi]F = 0.55) with a strong two-photon-absorption band in the NIR region.}, + Author = {Suzuki, Naoya and Suda, Kayo and Yokogawa, Daisuke and Kitoh-Nishioka, Hirotaka and Irle, Stephan and Ando, Akihiro and Abegao, Luis M. G. and Kamada, Kenji and Fukazawa, Aiko and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 13:46:25 +0000}, + Date-Modified = {2018-03-13 13:46:36 +0000}, + Doi = {10.1039/C8SC00066B}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {2666--2673}, + Publisher = {The Royal Society of Chemistry}, + Title = {Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold}, + Url = {http://dx.doi.org/10.1039/C8SC00066B}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00066B}} + +@article{Sta16b, + Abstract = {A series of new amino (NH)-type intramolecular hydrogen-bonding (H-bonding) compounds have been strategically designed and synthesized. These molecules comprise a 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline moiety{,} in which one of the amino hydrogens was replaced with substituents of different electronic properties. This{,} together with the versatile capability for modifying the parent moiety{,} makes feasible comprehensive spectroscopy and dynamics studies of excited-state intramolecular proton transfer (ESIPT) as a function of N-H acidity. Different from other (NH)-type ESIPT systems where the ESIPT rate and exergonicity increase with an increase in the N-H acidity and hence the H-bonding strength{,} the results reveal an irregular relationship among ESIPT dynamics{,} thermodynamics and H-bond strength. This discrepancy may be rationalized by the localized zwitterionic nature of 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline in the proton-transfer tautomer form{,} which is different from the [small pi]-delocalized tautomer form in other (NH)-type ESIPT systems.}, + Author = {Stasyuk, Anton J. and Chen, Yi-Ting and Chen, Chi-Lin and Wu, Pei-Jhen and Chou, Pi-Tai}, + Date-Added = {2018-03-13 13:45:45 +0000}, + Date-Modified = {2018-03-13 13:45:56 +0000}, + Doi = {10.1039/C6CP05236C}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {24428--24436}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new class of N-H excited-state intramolecular proton transfer (ESIPT) molecules bearing localized zwitterionic tautomers}, + Url = {http://dx.doi.org/10.1039/C6CP05236C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05236C}} + +@article{Sta83, + Author = {D. Stahel and M. Leoni and K. Dressler}, + Date-Added = {2018-03-12 15:33:41 +0000}, + Date-Modified = {2018-03-12 15:34:29 +0000}, + Doi = {10.1063/1.446166}, + Eprint = {https://doi.org/10.1063/1.446166}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2541--2558}, + Title = {Nonadiabatic Representations of the $^1\Sigma^+_u$ and $^1\Pi_u$ States of the N$_2$ Molecule}, + Url = {https://doi.org/10.1063/1.446166}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.446166}} + +@article{Pon17, + Author = {Ponce-Vargas, Miguel and Azarias, Clo{\'e} and Jacquemin, Denis and Le Guennic, Boris}, + Date-Added = {2018-03-11 05:14:39 +0000}, + Date-Modified = {2018-03-11 05:14:53 +0000}, + Doi = {10.1021/acs.jpcb.7b09698}, + Eprint = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Journal = {J. Phys. Chem. B}, + Number = {48}, + Pages = {10850--10858}, + Title = {Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing}, + Url = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.7b09698}} + +@article{Odd85, + Author = {Jens Oddershede and Norbert E. Gr{\=u}ner and Geerd H.F. Diercksen}, + Date-Added = {2018-03-10 05:47:01 +0000}, + Date-Modified = {2018-03-21 10:09:55 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(85)87039-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {303--310}, + Title = {Comparison Between Equation of Motion and Polarization Propagator Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Volume = {97}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(85)87039-7}} + +@article{Shi13b, + Author = {Shi, De-Heng and Li, Wen-Tao and Sun, Jin-Feng and Zhu, Zun-Lue}, + Date-Added = {2018-03-09 09:56:31 +0000}, + Date-Modified = {2018-03-09 09:56:43 +0000}, + Doi = {10.1002/qua.24036}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {potential energy curve, spectroscopic parameter, relativistic correction, core-valence correlation correction, molecular constant}, + Number = {7}, + Pages = {934--942}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule}, + Url = {http://dx.doi.org/10.1002/qua.24036}, + Volume = {113}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24036}} + +@article{Ohu04, + Author = {Ohulchanskyy, Tymish Y. and Donnelly, David J. and Detty, Michael R. and Prasad, Paras N.}, + Date-Added = {2018-03-05 21:15:59 +0000}, + Date-Modified = {2018-03-05 21:16:13 +0000}, + Doi = {10.1021/jp0370674}, + Eprint = {https://doi.org/10.1021/jp0370674}, + Journal = {J. Phys. Chem. B}, + Number = {25}, + Pages = {8668--8672}, + Title = {Heteroatom Substitution Induced Changes in Excited-State Photophysics and Singlet Oxygen Generation in Chalcogenoxanthylium Dyes:  Effect of Sulfur and Selenium Substitutions}, + Url = {https://doi.org/10.1021/jp0370674}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0370674}} + +@article{Det04, + Author = {Michael R Detty and Paras N Prasad and David J Donnelly and Tymish Ohulchanskyy and Scott L Gibson and Russell Hilf}, + Date-Added = {2018-03-05 21:15:22 +0000}, + Date-Modified = {2018-03-05 21:15:40 +0000}, + Doi = {https://doi.org/10.1016/j.bmc.2004.03.029}, + Issn = {0968-0896}, + Journal = {Bioorg. Med Chem.}, + Keywords = {Photodynamic therapy, Anticancer drugs, Photosensitizers, Tetramethylrosamines, Thioxanthylium, Selenoxanthylium}, + Number = {10}, + Pages = {2537--2544}, + Title = {Synthesis, properties, and photodynamic properties in vitro of heavy-chalcogen analogues of tetramethylrosamine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Volume = {12}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bmc.2004.03.029}} + +@article{Che17, + Author = {Chen, Hua and Dong, Baoli and Tang, Yonghe and Lin, Weiying}, + Date-Added = {2018-03-05 21:03:45 +0000}, + Date-Modified = {2018-06-14 10:20:52 +0000}, + Doi = {10.1021/acs.accounts.7b00087}, + Eprint = {https://doi.org/10.1021/acs.accounts.7b00087}, + Journal = {Acc. Chem. Res.}, + Number = {6}, + Pages = {1410--1422}, + Title = {A Unique ``Integration'' Strategy for the Rational Design of Optically Tunable Near-Infrared Fluorophores}, + Url = {https://doi.org/10.1021/acs.accounts.7b00087}, + Volume = {50}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.7b00087}} + +@article{Sun16, + Author = {Sun, Wen and Guo, Shigang and Hu, Chong and Fan, Jiangli and Peng, Xiaojun}, + Date-Added = {2018-03-05 21:00:57 +0000}, + Date-Modified = {2018-06-14 10:21:14 +0000}, + Doi = {10.1021/acs.chemrev.6b00001}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Journal = {Chem. Rev.}, + Number = {14}, + Pages = {7768--7817}, + Title = {Recent Development of Chemosensors Based on Cyanine Platforms}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00001}} + +@article{Hon17, + Author = {Hong, Guosong and Antaris, Alexander L. and Dai, Hongjie}, + Date = {2017/01/10/online}, + Date-Added = {2018-03-05 20:57:46 +0000}, + Date-Modified = {2018-03-11 05:01:46 +0000}, + Day = {10}, + Journal = {Nature Bio Eng.}, + L3 = {10.1038/s41551-016-0010; https://www.nature.com/articles/s41551-016-0010#supplementary-information}, + M3 = {Review Article}, + Month = {01}, + Pages = {0010}, + Publisher = {Macmillan Publishers Limited SN -}, + Title = {Near-infrared fluorophores for biomedical imaging}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1038/s41551-016-0010}, + Volume = {1}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1038/s41551-016-0010}} + +@article{Cha91b, + Author = {Lek Chantranupong and Gerhard Hirsch and Robert J. Buenker and Mineo Kimura and Michael A. Dillon}, + Date-Added = {2018-03-05 07:55:29 +0000}, + Date-Modified = {2018-03-21 10:09:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)89038-C}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {13--21}, + Title = {Theoretical Study of the Electronic Spectrum of Ammonia: Generalized Oscillator Strength Calculations for the $A$-$X$ Transition}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Volume = {154}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)89038-C}} + +@article{Abu84, + Abstract = {Near-threshold electron-impact excitation of ammonia and methylamine have been explored in a trapped-electron spectrometer. The lowest triplet state in each molecule lies 0.4 eV below the singlet state{,} consistent with the accepted Rydberg description of the state.}, + Author = {Abuain, Taher and Walker, Isobel C. and Dance, Donald F.}, + Date-Added = {2018-03-05 06:58:39 +0000}, + Date-Modified = {2018-03-21 10:09:04 +0000}, + Doi = {10.1039/F29848000641}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {641--645}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet State in Ammonia and Methylamine Detected by Electron-Impact Excitation}, + Url = {http://dx.doi.org/10.1039/F29848000641}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29848000641}} + +@article{Ben91, + Author = {Mondher Ben Arfa and Michel Tronc}, + Date-Added = {2018-03-05 06:55:37 +0000}, + Date-Modified = {2018-03-05 06:56:13 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)87014-M}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {143--148}, + Title = {Lowest Energy Triplet States of Group Vb Hydrides: NH$_3$ (ND$_3$) and PH$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Volume = {155}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)87014-M}} + +@article{Har71, + Author = {William R. Harshbarger}, + Date-Added = {2018-03-05 06:46:30 +0000}, + Date-Modified = {2018-03-05 06:46:47 +0000}, + Doi = {10.1063/1.1675207}, + Eprint = {https://doi.org/10.1063/1.1675207}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2504-2509}, + Title = {Identification of the $\tilde{C}$ State of Ammonia by Electron Impact Spectroscopy}, + Url = {https://doi.org/10.1063/1.1675207}, + Volume = {54}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1675207}} + +@article{Kim68, + Author = {Kim, Yong-Ki and Inokuti, Mitio and Chamberlain, George E. and Mielczarek, S. R.}, + Date-Added = {2018-03-05 06:44:53 +0000}, + Date-Modified = {2018-03-05 06:44:57 +0000}, + Doi = {10.1103/PhysRevLett.21.1146}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {0}, + Pages = {1146--1148}, + Publisher = {American Physical Society}, + Title = {Minima of Generalized Oscillator Strengths}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Volume = {21}, + Year = {1968}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Bdsk-Url-2 = {https://dx.doi.org/10.1103/PhysRevLett.21.1146}} + +@article{Ske65, + Author = {Ausma Skerbele and Edwin N. Lassettre}, + Date-Added = {2018-03-05 06:42:50 +0000}, + Date-Modified = {2018-03-21 10:08:30 +0000}, + Doi = {10.1063/1.1695705}, + Eprint = {https://doi.org/10.1063/1.1695705}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {395--401}, + Title = {Electron-Impact Spectra}, + Url = {https://doi.org/10.1063/1.1695705}, + Volume = {42}, + Year = {1965}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1695705}} + +@article{Bar97, + Author = {Rodney J. Bartlett and Janet E. Del Bene and S.Ajith Perera and Rene{\'e}Peloquin Mattie}, + Date-Added = {2018-03-04 19:19:41 +0000}, + Date-Modified = {2018-03-27 06:51:30 +0000}, + Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects}, + Pages = {157--168}, + Title = {Ammonia: The Prototypical Lone Pair Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Volume = {400}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}} + +@article{Mul01, + Abstract = {{\enspace}The presence of low-lying Rydberg states interspersed among valence states constitutes a substantial challenge for the accurate quantum chemical calculation of electronically excited states because of the need to treat a relatively large number of states simultaneously. We present a general and efficient scheme that allows the treatment of a large number of Rydberg and valence states at the MR-CISD, MR-CISD+Q and MR-AQCC levels while using only a fraction of the size of the configuration space as compared to a full complete-active-space reference wave function. This scheme is applied to the calculation of vertical excitations and various avoided crossings between ten Rydberg and five valence singlet states of formaldehyde including transition dipole moments and oscillator strengths. Basis set effects, choice of configuration space and size-extensivity corrections have been considered. It is found that size-extensivity effects as computed by MR-CISD+Q and MR-AQCC play an important role especially for the description of the $\pi$$\pi$* state and for avoided crossings in which this state is involved.}, + Author = {M{\"u}ller, Thomas and Lischka, Hans}, + Date-Added = {2018-03-02 21:05:08 +0000}, + Date-Modified = {2018-03-02 21:05:25 +0000}, + Day = {01}, + Doi = {10.1007/s002140100286}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Oct}, + Number = {5}, + Pages = {369--378}, + Title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, + Url = {https://doi.org/10.1007/s002140100286}, + Volume = {106}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}} + +@book{Rob85b, + Author = {Melvin B. Robin}, + Date-Added = {2018-03-02 17:09:07 +0000}, + Date-Modified = {2018-03-02 17:09:28 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Publisher = {Academic Press}, + Title = {Higher Excited States of Polyatomic Molecules}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Wil80b, + Abstract = {Energy-loss spectra of C 2 H 4 and C 2 D 4 are presented covering the energy-loss range 6-11 eV, using incident electron energies in the range 5-100 eV above threshold, and scattering angles up to 60 degrees . Members of several optically assigned Rydberg series were identified, and their intensities measured at a number of scattering angles. Each transition was then classified as electric dipole or quadrupole allowed, and this information was used to assign the Rydberg orbitals involved. Four new triplet Rydberg states have been observed, and their assignments are also discussed. For two of the triplet states, more than one vibrational level was observed, and where possible the frequencies of the symmetric C=C stretch and CH 2 torsional modes were obtained. For the lowest triplet Rydberg state, the barrier to internal rotation of the CH 2 groups was estimated to be 0.08 eV.}, + Author = {D G Wilden and J Comer}, + Date-Added = {2018-03-02 16:57:01 +0000}, + Date-Modified = {2018-03-02 16:58:47 +0000}, + Journal = {J. Phys. B}, + Number = {5}, + Pages = {1009--1021}, + Title = {Rydberg States of C$_2$H$_4$ and C$_2$D$_4$ : Assignments Using the Technique of Low-Energy Electron Energy-Loss Spectroscopy}, + Url = {http://stacks.iop.org/0022-3700/13/i=5/a=026}, + Volume = {13}, + Year = {1980}, + Bdsk-Url-1 = {http://stacks.iop.org/0022-3700/13/i=5/a=026}} + +@article{Vee76, + Author = {Van Veen, E.H.}, + Date-Added = {2018-03-02 16:54:23 +0000}, + Date-Modified = {2018-03-02 16:54:40 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)85412-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {540--543}, + Title = {Low-energy electron-impact spectroscopy on ethylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Volume = {41}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)85412-7}} + +@article{Dre87, + Author = {R. Dressler and M. Allan}, + Date-Added = {2018-03-02 12:47:22 +0000}, + Date-Modified = {2018-03-02 15:22:45 +0000}, + Doi = {10.1063/1.452864}, + Eprint = {https://doi.org/10.1063/1.452864}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4510-4518}, + Title = {A Dissociative Electron Attachment, Electron Transmission, and Electron Energyâ€Loss Study of the Temporary Negative Ion of Acetylene}, + Url = {https://doi.org/10.1063/1.452864}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452864}} + +@article{Zha15c, + Author = {Zhang, Jianjian and Ning, Lulu and Liu, Jiting and Wang, Jianxi and Yu, Bianfei and Liu, Xiaoyan and Yao, Xiaojun and Zhang, Ziping and Zhang, Haixia}, + Date-Added = {2018-03-02 08:22:46 +0000}, + Date-Modified = {2018-06-14 10:20:58 +0000}, + Doi = {10.1021/acs.analchem.5b02527}, + Eprint = {https://doi.org/10.1021/acs.analchem.5b02527}, + Journal = {Anal. Chem.}, + Number = {17}, + Pages = {9101-9107}, + Title = {Naked-Eye and Near-Infrared Fluorescence Probe for Hydrazine and Its Applications in In Vitro and In Vivo Bioimaging}, + Url = {https://doi.org/10.1021/acs.analchem.5b02527}, + Volume = {87}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.analchem.5b02527}} + +@article{Xie17, + Author = {Jun-Ying Xie and Chun-Yan Li and Yong-Fei Li and Ya-Jun Fu and Shi-Xin Nie and Hong-Yan Tan}, + Date-Added = {2018-03-02 08:18:10 +0000}, + Date-Modified = {2018-03-02 08:18:21 +0000}, + Doi = {https://doi.org/10.1016/j.dyepig.2016.09.046}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Near-infrared, Fluorescent chemosensor, Aluminum ion, Rhodamine, Bioimaging}, + Pages = {817--824}, + Title = {A near-infrared chemosensor for determination of trivalent aluminum ions in living cells and tissues}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Volume = {136}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2016.09.046}} + +@article{Xia16, + Abstract = {Three functional dyes based on a chromenylium skeleton were prepared. The chromenylium-based fluorophores were regarded as acceptor parts and the aniline served as donor parts; their pH-dependent fluorescent responses were used to evaluate the photoinduced electron transfer (PET) or intramolecular charge transfer (ICT) processes between the chromenylium-based fluorophores and aniline. Two chromenylium-indole hybrid functional dyes (1a-b) respectively showed a fluorescence enhancement and decrease with increasing acidity{,} while chromenylium-coumarin hybrid dye (1c) gave an OFF-ON response towards a gradually decreasing pH. The three dyes gave emissions at 675-850 nm when they were excited at 650 nm{,} and the calculated pKa values of 1a-c are 4.13{,} 3.15 and 2.48{,} respectively. The optical responses were also illustrated by (TD)DFT calculation; the OFF-ON emission of dye 1c was mainly controlled by the PET process{,} and both PET and ICT processes were found between the aniline parts and the chromenylium-indole parts in dyes 1a-b.}, + Author = {Xiao, Jin-Wei and Zhu, Wei-Jin and Sun, Ru and Xu, Yu-Jie and Ge, Jian-Feng}, + Date-Added = {2018-03-02 08:06:04 +0000}, + Date-Modified = {2018-03-02 08:06:14 +0000}, + Doi = {10.1039/C6RA19831G}, + Issue = {101}, + Journal = {RSC Adv.}, + Pages = {98985--98993}, + Publisher = {The Royal Society of Chemistry}, + Title = {Evaluation of electron or charge transfer processes between chromenylium-based fluorophores and protonated-deprotonated aniline}, + Url = {http://dx.doi.org/10.1039/C6RA19831G}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA19831G}} + +@article{Che16, + Abstract = {Hydrogen sulfide (H2S) and sulfite (SO32-) are two important sulfur-containing species that play different and important roles in industrial and biological processes. Accordingly{,} the development of efficient methods for simple{,} rapid{,} sensitive and selective monitoring of H2S and SO32- is of the utmost importance in both environmental and biological sciences. In this study{,} we developed a new dual functional probe NIR-DNP for discriminative detection of H2S and SO32-. This probe can sense H2S and SO32- via two different approaches{,} a significant near-infrared fluorescence enhancement and color change from purple to cyan induced by H2S as well as a visible color change from purple to colorless caused by SO32-. The detection limits of the probe NIR-DNP for H2S and SO32- in aqueous solutions were 36.53 nM and 33.33 nM{,} respectively. Competitive experiments demonstrated that the probe NIR-DNP had a high fluorescence selectivity for H2S and excellent colorimetric selectivity for SO32- over other analytes. The sensing mechanism of the probe toward H2S and SO32- was based on the H2S-induced thiolysis of dinitrophenyl ether and SO32--induced nucleophilic addition{,} respectively. Further investigation showed that the probe NIR-DNP could be used to develop an easy-to-prepare and easy-to-detect paper-based test strip for cheap and effective detection of SO32-. Also{,} the probe NIR-DNP has the potential to image exogenous and endogenous H2S in living cells.}, + Author = {Chen, Sheng and Ma, Chao and Yuan, Mao-Sen and Wang, Wenji and Wang, Dong-En and Chen, Shu-Wei and Wang, Jinyi}, + Date-Added = {2018-03-02 08:04:03 +0000}, + Date-Modified = {2018-03-02 08:05:07 +0000}, + Doi = {10.1039/C6RA15065A}, + Issue = {88}, + Journal = {RSC Adv.}, + Pages = {85529--85537}, + Publisher = {The Royal Society of Chemistry}, + Title = {A dual functional probe: sensitive fluorescence response to H2S and colorimetric detection for SO32-}, + Url = {http://dx.doi.org/10.1039/C6RA15065A}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA15065A}} + +@article{Zho17, + Author = {Zhou, Liyi and Wang, Qianqian and Tan, Yi and Lang, Matthew J. and Sun, Hongyan and Liu, Xiaogang}, + Date-Added = {2018-03-02 07:58:37 +0000}, + Date-Modified = {2018-03-02 07:58:45 +0000}, + Doi = {10.1002/chem.201701365}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescence, fluorescent probes, hydrogen sulphide, near-infrared, two-photon}, + Number = {36}, + Pages = {8736--8740}, + Title = {Rational Development of Near-Infrared Fluorophores with Large Stokes Shifts, Bright One-Photon, and Two-Photon Emissions for Bioimaging and Biosensing Applications}, + Url = {http://dx.doi.org/10.1002/chem.201701365}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201701365}} + +@article{Pal08, + Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban}, + Date-Added = {2018-03-02 06:46:12 +0000}, + Date-Modified = {2018-03-02 06:46:47 +0000}, + Doi = {10.1080/00268970802454786}, + Eprint = {https://doi.org/10.1080/00268970802454786}, + Journal = {Mol. Phys.}, + Number = {20}, + Pages = {2333--2344}, + Publisher = {Taylor & Francis}, + Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S}, + Url = {https://doi.org/10.1080/00268970802454786}, + Volume = {106}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}} + +@article{Rub08, + Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2018-03-02 06:44:42 +0000}, + Date-Modified = {2018-03-02 06:45:04 +0000}, + Doi = {10.1063/1.2837827}, + Eprint = {https://doi.org/10.1063/1.2837827}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104305}, + Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character}, + Url = {https://doi.org/10.1063/1.2837827}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}} + +@article{Sce18, + Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos}, + Date-Added = {2018-03-01 20:01:12 +0000}, + Date-Modified = {2018-03-27 06:54:04 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1395--1402}, + Title = {Deterministic Construction of Nodal Surfaces Within Quantum Monte Carlo: The Case of FeS}, + Volume = {14}, + Year = {2018}} + +@misc{QP, + Author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel}, + Date-Added = {2018-02-28 20:16:02 +0000}, + Date-Modified = {2018-02-28 20:16:02 +0000}, + Doi = {10.5281/zenodo.200970}, + Month = {Dec}, + Note = {\url{https://github.com/LCPQ/quantum_package}}, + Publisher = {Zenodo}, + Title = {Quantum Package v1.0}, + Url = {https://github.com/LCPQ/quantum_package}, + Year = {2016}, + Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package}, + Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}} + +@article{Zim17, + Author = {Zimmerman, Paul M.}, + Date-Added = {2018-02-28 20:04:02 +0000}, + Date-Modified = {2018-02-28 20:04:02 +0000}, + Doi = {10.1063/1.4977727}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {10}, + Pages = {104102}, + Publisher = {AIP Publishing}, + Title = {Incremental full configuration interaction}, + Url = {http://dx.doi.org/10.1063/1.4977727}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}} + +@article{Oht17, + Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya}, + Date-Added = {2018-02-28 20:03:41 +0000}, + Date-Modified = {2018-02-28 20:03:41 +0000}, + Doi = {10.1063/1.4993214}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034102}, + Publisher = {AIP Publishing}, + Title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, + Url = {http://dx.doi.org/10.1063/1.4993214}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}} + +@article{Per17, + Author = {Per, Manolo C. and Cleland, Deidre M.}, + Date-Added = {2018-02-28 20:03:23 +0000}, + Date-Modified = {2018-02-28 20:03:23 +0000}, + Doi = {10.1063/1.4981527}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {16}, + Pages = {164101}, + Publisher = {AIP Publishing}, + Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1063/1.4981527}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}} + +@article{Tub16, + Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta}, + Date-Added = {2018-02-28 20:03:01 +0000}, + Date-Modified = {2018-02-28 20:03:01 +0000}, + Doi = {10.1063/1.4955109}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {4}, + Pages = {044112}, + Publisher = {AIP Publishing}, + Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method}, + Url = {http://dx.doi.org/10.1063/1.4955109}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}} + +@article{Sch16, + Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.}, + Date-Added = {2018-02-28 20:02:35 +0000}, + Date-Modified = {2020-03-02 16:51:42 +0100}, + Doi = {10.1063/1.4948308}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = apr, + Number = {16}, + Pages = {161106}, + Shorttitle = {Communication}, + Title = {{An} Adaptive Configuration Interaction Approach for Strongly Correlated Electrons with Tunable Accuracy}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Urldate = {2017-11-17}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}} + +@article{Liu16b, + Author = {Liu, Wenjian and Hoffmann, Mark R.}, + Date-Added = {2018-02-28 20:02:02 +0000}, + Date-Modified = {2018-02-28 20:02:08 +0000}, + Doi = {10.1021/acs.jctc.5b01099}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {3}, + Pages = {1169--1178}, + Publisher = {American Chemical Society (ACS)}, + Title = {iCI: Iterative CI toward full CI}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b01099}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}} + +@article{Sce14, + Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-02-28 20:00:17 +0000}, + Doi = {10.1063/1.4903985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {24}, + Pages = {244110}, + Publisher = {AIP Publishing}, + Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, + Url = {http://dx.doi.org/10.1063/1.4903985}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}} + +@article{Sce16, + Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-03-02 04:02:12 +0000}, + Doi = {10.1002/jcc.24382}, + Issn = {0192-8651}, + Journal = {J. Comput. Chem.}, + Month = {Jun}, + Number = {20}, + Pages = {1866--1875}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo with Very Large Multideterminant Wavefunctions}, + Url = {http://dx.doi.org/10.1002/jcc.24382}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}} + +@article{Gar17b, + Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, + Date-Added = {2018-02-28 19:59:37 +0000}, + Date-Modified = {2018-03-02 04:02:41 +0000}, + Doi = {10.1063/1.4992127}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034101}, + Publisher = {AIP Publishing}, + Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.4992127}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Gar17, + Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony}, + Date-Added = {2018-02-28 19:59:01 +0000}, + Date-Modified = {2018-04-23 13:26:48 +0000}, + Doi = {10.1063/1.4980034}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {154107}, + Publisher = {AIP Publishing}, + Title = {Alternative Definition of Excitation Amplitudes in Multi-Reference State-Specific Coupled Cluster}, + Url = {http://dx.doi.org/10.1063/1.4980034}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} + +@inbook{Caf16b, + Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + Booktitle = {Recent Progress in Quantum Monte Carlo}, + Chapter = {2}, + Date-Added = {2018-02-28 19:58:53 +0000}, + Date-Modified = {2018-02-28 19:58:53 +0000}, + Doi = {10.1021/bk-2016-1234.ch002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-2016-1234.ch002}, + Pages = {15-46}, + Title = {Using CIPSI Nodes in Diffusion Monte Carlo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Year = {2016}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} + +@article{Caf14, + Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + Date-Added = {2018-02-28 19:58:46 +0000}, + Date-Modified = {2018-04-23 13:25:05 +0000}, + Doi = {10.1021/ct5004252}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Dec}, + Number = {12}, + Pages = {5286--5296}, + Publisher = {American Chemical Society (ACS)}, + Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule}, + Url = {http://dx.doi.org/10.1021/ct5004252}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} + +@article{Caf16, + Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, + Date-Added = {2018-02-28 19:58:39 +0000}, + Date-Modified = {2018-03-02 04:01:36 +0000}, + Doi = {10.1063/1.4947093}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {151103}, + Publisher = {AIP Publishing}, + Title = {Toward an Improved Control of the Fixed-Node Error in Quantum Monte Carlo: The Case of the Water Molecule}, + Url = {http://dx.doi.org/10.1063/1.4947093}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} + +@article{Gin13, + Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:00:52 +0000}, + Doi = {10.1139/cjc-2013-0017}, + Issn = {1480-3291}, + Journal = {Can. J. Chem.}, + Month = {Sep}, + Number = {9}, + Pages = {879--885}, + Publisher = {Canadian Science Publishing}, + Title = {Using Perturbatively Selected Configuration Interaction in Quantum Monte Carlo Calculations}, + Url = {http://dx.doi.org/10.1139/cjc-2013-0017}, + Volume = {91}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} + +@article{Gin15, + Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:01:13 +0000}, + Doi = {10.1063/1.4905528}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {4}, + Pages = {044115}, + Publisher = {AIP Publishing}, + Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve of the Fluorine Molecule F$_2$ Using Selected Configuration Interaction Trial Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.4905528}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} + +@article{Gin16, + Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4940781}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Feb}, + Number = {6}, + Pages = {064101}, + Publisher = {AIP Publishing}, + Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, + Url = {http://dx.doi.org/10.1063/1.4940781}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}} + +@article{Gin17a, + Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4984616}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {22}, + Pages = {224108}, + Publisher = {AIP Publishing}, + Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + Url = {http://dx.doi.org/10.1063/1.4984616}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}} + +@article{Gin17b, + Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-07-18 09:18:32 +0000}, + Doi = {10.1016/j.comptc.2017.03.001}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Month = {Sep}, + Pages = {134--140}, + Publisher = {Elsevier BV}, + Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, + Volume = {1116}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} + +@article{Boo09, + Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, + Date-Added = {2018-02-28 19:56:23 +0000}, + Date-Modified = {2019-10-02 22:37:52 +0200}, + Doi = {10.1063/1.3193710}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = aug, + Number = {5}, + Pages = {054106}, + Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, + Title = {Fermion {Monte} {Carlo} Without Fixed Nodes: {A} Game of Life, Death, and Annihilation in {Slater} Determinant Space}, + Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Urldate = {2017-11-13}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}} + +@article{Abr05, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2018-02-28 19:56:03 +0000}, + Date-Modified = {2018-02-28 19:56:03 +0000}, + Doi = {10.1016/j.cplett.2005.06.107}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Aug}, + Number = {1-3}, + Pages = {121--124}, + Publisher = {Elsevier BV}, + Title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + Volume = {412}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{Kno15, + Author = {Knowles, Peter J.}, + Date-Added = {2018-02-28 19:55:42 +0000}, + Date-Modified = {2018-02-28 19:55:42 +0000}, + Doi = {10.1080/00268976.2014.1003621}, + Issn = {1362-3028}, + Journal = {Mol. Phys.}, + Month = {Jan}, + Number = {13-14}, + Pages = {1655--1660}, + Publisher = {Informa UK Limited}, + Title = {Compressive sampling in configuration interaction wavefunctions}, + Url = {http://dx.doi.org/10.1080/00268976.2014.1003621}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}} + +@article{Byt09, + Author = {Bytautas, Laimutis and Ruedenberg, Klaus}, + Date-Added = {2018-02-28 19:55:05 +0000}, + Date-Modified = {2018-02-28 19:55:05 +0000}, + Doi = {10.1016/j.chemphys.2008.11.021}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1-3}, + Pages = {64--75}, + Publisher = {Elsevier BV}, + Title = {A priori identification of configurational deadwood}, + Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, + Volume = {356}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} + +@article{Bun06, + Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon}, + Date-Added = {2018-02-28 19:54:51 +0000}, + Date-Modified = {2018-02-28 19:54:51 +0000}, + Doi = {10.1063/1.2207621}, + File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = jul, + Number = {1}, + Pages = {014108}, + Title = {Select-divide-and-conquer method for large-scale configuration interaction}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Urldate = {2017-11-17}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}} + +@article{Eva14, + Author = {Evangelista, Francesco A.}, + Date-Added = {2018-02-28 19:54:23 +0000}, + Date-Modified = {2020-03-02 16:50:58 +0100}, + Doi = {10.1063/1.4869192}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {12}, + Pages = {124114}, + Publisher = {AIP Publishing}, + Title = {Adaptive Multiconfigurational Wave Functions}, + Url = {http://dx.doi.org/10.1063/1.4869192}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}} + +@article{Hol16, + Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-02-28 19:53:27 +0000}, + Doi = {10.1021/acs.jctc.6b00407}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Aug}, + Number = {8}, + Pages = {3674--3680}, + Publisher = {American Chemical Society (ACS)}, + Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00407}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}} + +@article{Hol17, + Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-03-02 04:03:27 +0000}, + Doi = {10.1063/1.4998614}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Oct}, + Number = {16}, + Pages = {164111}, + Publisher = {AIP Publishing}, + Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction}, + Url = {http://dx.doi.org/10.1063/1.4998614}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}} + +@article{Sha17, + Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:52:58 +0000}, + Date-Modified = {2018-02-28 19:53:02 +0000}, + Doi = {10.1021/acs.jctc.6b01028}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {4}, + Pages = {1595--1604}, + Publisher = {American Chemical Society (ACS)}, + Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}} + +@article{Ill88, + Author = {Illas, F. and Rubio, J. and Ricart, J. M.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + Doi = {10.1063/1.455405}, + File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {10}, + Pages = {6376--6384}, + Title = {Approximate natural orbitals and the convergence of a second order multireference manyâ€body perturbation theory ({CIPSI}) algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.455405}, + Urldate = {2017-11-14}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}} + +@article{Pov92, + Author = {Povill, A. and Rubio, J. and Illas, F.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html}, + Journal = {Theor. Chem. Acc.}, + Number = {3}, + Pages = {229--238}, + Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm}, + Volume = {82}, + Year = {1992}} + +@article{Cim85, + Author = {Cimiraglia, Renzo}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + Doi = {10.1063/1.449362}, + File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {4}, + Pages = {1746--1749}, + Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques}, + Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.449362}, + Urldate = {2017-11-14}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}} + +@article{Cim87, + Author = {Cimiraglia, Renzo and Persico, Maurizio}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf}, + Journal = {J. Comput. Chem.}, + Number = {1}, + Pages = {39--47}, + Shorttitle = {Recent advances in multireference second order perturbation {CI}}, + Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited}, + Volume = {8}, + Year = {1987}} + +@article{Eva83, + Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:50:55 +0000}, + Date-Modified = {2018-03-02 04:00:36 +0000}, + Doi = {10.1016/0301-0104(83)85011-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1}, + Pages = {91--102}, + Publisher = {Elsevier BV}, + Title = {Convergence of an Improved CIPSI Algorithm}, + Url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}, + Volume = {75}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}} + +@article{Hur73, + Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.}, + Date-Added = {2018-02-28 19:50:18 +0000}, + Date-Modified = {2018-03-21 10:08:07 +0000}, + Doi = {10.1063/1.1679199}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {12}, + Pages = {5745--5759}, + Publisher = {AIP Publishing}, + Title = {Iterative Perturbation Calculations of Ground and Excited State Energies from Multiconfigurational Zeroth-Order Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.1679199}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}} + +@article{Whi69, + Author = {Whitten, J. L. and Hackmeyer, Melvyn}, + Date-Added = {2018-02-28 19:50:00 +0000}, + Date-Modified = {2018-02-28 19:50:04 +0000}, + Doi = {10.1063/1.1671985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {12}, + Pages = {5584--5596}, + Publisher = {AIP Publishing}, + Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde}, + Url = {http://dx.doi.org/10.1063/1.1671985}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}} + +@article{Ben69, + Author = {Bender, Charles F. and Davidson, Ernest R.}, + Date-Added = {2018-02-28 19:49:13 +0000}, + Date-Modified = {2018-02-28 19:49:17 +0000}, + Doi = {10.1103/physrev.183.23}, + Issn = {0031-899X}, + Journal = {Phys. Rev.}, + Month = {Jul}, + Number = {1}, + Pages = {23--30}, + Publisher = {American Physical Society (APS)}, + Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides}, + Url = {http://dx.doi.org/10.1103/physrev.183.23}, + Volume = {183}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}} + +@article{Kuc91, + Abstract = {The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.}, + Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.}, + Date-Added = {2018-02-28 19:39:25 +0000}, + Date-Modified = {2018-03-02 03:59:51 +0000}, + Day = {01}, + Doi = {10.1007/BF01117419}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Jul}, + Number = {4}, + Pages = {387--405}, + Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, + Url = {https://doi.org/10.1007/BF01117419}, + Volume = {80}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}} + +@article{Pro10, + Author = {Prochnow, Eric and Harding, Michael E. and Gauss, J{\"u}rgen}, + Date-Added = {2018-02-28 19:38:50 +0000}, + Date-Modified = {2018-02-28 19:39:03 +0000}, + Doi = {10.1021/ct1002016}, + Eprint = {https://doi.org/10.1021/ct1002016}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2339--2347}, + Title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies}, + Url = {https://doi.org/10.1021/ct1002016}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct1002016}} + +@article{Nog87, + Author = {Jozef Noga and Rodney J. Bartlett}, + Date-Added = {2018-02-28 19:38:03 +0000}, + Date-Modified = {2018-03-02 03:59:32 +0000}, + Doi = {10.1063/1.452353}, + Eprint = {https://doi.org/10.1063/1.452353}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7041--7050}, + Title = {The Full CCSDT Model for Molecular Electronic Structure}, + Url = {https://doi.org/10.1063/1.452353}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}} + +@article{Rol13, + Author = {Zolt{\'a}n Rolik and L{\'o}r{\'a}nt Szegedy and Istv{\'a}n Ladj{\'a}nszki and Bence Lad{\'o}czki and Mih{\'a}ly K{\'a}llay}, + Date-Added = {2018-02-28 19:33:05 +0000}, + Date-Modified = {2018-03-02 03:58:59 +0000}, + Doi = {10.1063/1.4819401}, + Eprint = {https://doi.org/10.1063/1.4819401}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094105}, + Title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals}, + Url = {https://doi.org/10.1063/1.4819401}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4819401}} + +@misc{Gaussian16, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox}, + Date-Added = {2018-02-28 19:29:08 +0000}, + Date-Modified = {2018-02-28 19:29:08 +0000}, + Note = {Gaussian Inc. Wallingford CT}, + Title = {Gaussian 16 {R}evision {A}.03}, + Year = {2016}} + +@article{Pur82, + Author = {Purvis III, G. P. and Bartlett, R. J.}, + Date-Added = {2018-02-28 19:23:21 +0000}, + Date-Modified = {2018-03-02 03:57:52 +0000}, + Doi = {10.1063/1.443164}, + Eprint = {https://doi.org/10.1063/1.443164}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1910--1918}, + Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples}, + Url = {https://doi.org/10.1063/1.443164}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}} + +@misc{cfour, + Date-Added = {2018-02-28 19:17:35 +0000}, + Date-Modified = {2018-02-28 19:21:03 +0000}, + Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}} + +@article{She09b, + Author = {Jun Shen and Shuhua Li}, + Date-Added = {2018-02-28 15:27:27 +0000}, + Date-Modified = {2018-03-21 10:12:19 +0000}, + Doi = {10.1063/1.3256297}, + Eprint = {https://doi.org/10.1063/1.3256297}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174101}, + Title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States}, + Url = {https://doi.org/10.1063/1.3256297}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}} + +@article{Dom13, + Author = {Dom{\'\i}nguez, A. and Aradi, B. and Frauenheim, T. and Lutsker, V. and Niehaus, T. A.}, + Date-Added = {2018-02-28 15:17:36 +0000}, + Date-Modified = {2018-03-02 03:50:28 +0000}, + Doi = {10.1021/ct400123t}, + Eprint = {https://doi.org/10.1021/ct400123t}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4901--4914}, + Title = {Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach}, + Url = {https://doi.org/10.1021/ct400123t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400123t}} + +@article{Yan14b, + Author = {Yang Yang and Degao Peng and Jianfeng Lu and Weitao Yang}, + Date-Added = {2018-02-28 15:14:00 +0000}, + Date-Modified = {2018-03-02 03:55:52 +0000}, + Doi = {10.1063/1.4895792}, + Eprint = {https://doi.org/10.1063/1.4895792}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124104}, + Title = {Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark Studies}, + Url = {https://doi.org/10.1063/1.4895792}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4895792}} + +@article{Mai16, + Author = {Toni M. Maier and Hilke Bahmann and Alexei V. Arbuznikov and Martin Kaupp}, + Date-Added = {2018-02-28 14:43:50 +0000}, + Date-Modified = {2018-03-21 10:07:22 +0000}, + Doi = {10.1063/1.4941919}, + Eprint = {https://doi.org/10.1063/1.4941919}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074106}, + Title = {Validation of Local Hybrid Functionals for TDDFT Calculations of Electronic Excitation Energies}, + Url = {https://doi.org/10.1063/1.4941919}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941919}} + +@article{Ris17, + Author = {Varun Rishi and Ajith Perera and Marcel Nooijen and Rodney J. Bartlett}, + Date-Added = {2018-02-28 14:35:52 +0000}, + Date-Modified = {2019-08-19 13:47:39 +0200}, + Doi = {10.1063/1.4979078}, + Eprint = {https://doi.org/10.1063/1.4979078}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144104}, + Title = {Excited States from Modified Coupled Cluster Methods: are they any Better than EOM-CCSD?}, + Url = {https://doi.org/10.1063/1.4979078}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4979078}} + +@article{Pie15, + Author = {Piotr Piecuch and Jared A. Hansen and Adeayo O. Ajala}, + Date-Added = {2018-02-28 14:26:19 +0000}, + Date-Modified = {2018-03-02 03:56:11 +0000}, + Doi = {10.1080/00268976.2015.1076901}, + Eprint = {https://doi.org/10.1080/00268976.2015.1076901}, + Journal = {Mol. Phys.}, + Number = {19-20}, + Pages = {3085--3127}, + Publisher = {Taylor & Francis}, + Title = {Benchmarking the Completely Renormalised Equation-Of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies}, + Url = {https://doi.org/10.1080/00268976.2015.1076901}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1076901}} + +@article{Taj16, + Author = {Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-02-28 14:20:12 +0000}, + Date-Modified = {2018-03-02 03:56:23 +0000}, + Doi = {10.1021/acs.jctc.6b00723}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00723}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5477--5482}, + Title = {Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States}, + Url = {https://doi.org/10.1021/acs.jctc.6b00723}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00723}} + +@article{Rob69, + Author = {M. B. Robin and Harold Basch and N. A. Kuebler and K. B. Wiberg and G. B. Ellison}, + Date-Added = {2018-02-20 20:27:41 +0000}, + Date-Modified = {2018-03-27 06:47:23 +0000}, + Doi = {10.1063/1.1671747}, + Eprint = {https://doi.org/10.1063/1.1671747}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {45--52}, + Title = {Optical Spectra of Small Rings. II. The Unsaturated Three-Membered Rings}, + Url = {https://doi.org/10.1063/1.1671747}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671747}} + +@article{Sau76, + Author = {Sauers, Isidor and Grezzo, Loretta A. and Staley, Stuart W. and Moore, John H.}, + Date-Added = {2018-02-20 20:24:15 +0000}, + Date-Modified = {2018-03-27 06:47:51 +0000}, + Doi = {10.1021/ja00430a036}, + Eprint = {https://doi.org/10.1021/ja00430a036}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {4218--4222}, + Title = {Low-Energy Singlet-Triplet and Singlet-Singlet Transitions in Cycloalkenes}, + Url = {https://doi.org/10.1021/ja00430a036}, + Volume = {98}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00430a036}} + +@article{Mcg71, + Author = {McGlynn, Sean P. and Rabalais, John W. and McDonald, Jimmie R. and Scherr, V. M.}, + Date-Added = {2018-02-20 19:39:40 +0000}, + Date-Modified = {2018-03-27 06:48:12 +0000}, + Doi = {10.1021/cr60269a004}, + Eprint = {https://doi.org/10.1021/cr60269a004}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {73--108}, + Title = {Electronic Spectoscopy of Isoelectronic Molecules. II. Linear Triatomic Groupings Containing Sixteen Valence Electrons}, + Url = {https://doi.org/10.1021/cr60269a004}, + Volume = {71}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr60269a004}} + +@article{Hab95, + Author = {Marie P. Habas and Alain Dargelos}, + Date-Added = {2018-02-20 19:28:26 +0000}, + Date-Modified = {2018-03-27 06:49:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(95)00197-V}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {177--182}, + Title = {Ab Initio CI Calculations of Electronic and Vibrational Spectra of Diazomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Volume = {199}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00197-V}} + +@article{Fru76, + Author = {Robert P. Frueholz and Wayne M. Flicker and Aron Kuppermann}, + Date-Added = {2018-02-20 18:35:10 +0000}, + Date-Modified = {2018-03-27 06:47:07 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)80254-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {57--60}, + Title = {Excited Electronic States of Ketene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Volume = {38}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)80254-0}} + +@article{Rit89, + Author = {Magnus Rittby and Sourav Pal and Rodney J. Bartlett}, + Date-Added = {2018-02-20 18:29:52 +0000}, + Date-Modified = {2018-03-27 06:49:55 +0000}, + Doi = {10.1063/1.455873}, + Eprint = {https://doi.org/10.1063/1.455873}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3214--3220}, + Title = {Multireference Coupled-Cluster Method: Ionization Potentials and Excitation Energies for Ketene and Diazomethane}, + Url = {https://doi.org/10.1063/1.455873}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455873}} + +@article{Fed07, + Author = {Fedorov, Igor and Koziol, Lucas and Li, Guosheng and Parr, Jessica A. and Krylov, Anna I. and Reisler, Hanna}, + Date-Added = {2018-02-20 18:27:05 +0000}, + Date-Modified = {2018-03-27 06:49:02 +0000}, + Doi = {10.1021/jp071590r}, + Eprint = {https://doi.org/10.1021/jp071590r}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {4557--4566}, + Title = {Theoretical and Experimental Investigations of the Electronic Rydberg States of Diazomethane:  Assignments and State Interactions}, + Url = {https://doi.org/10.1021/jp071590r}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp071590r}} + +@article{Dix66, + Abstract = {The absorption spectrum of ketene in the visible and near ultra-violet has been studied with absorption paths of up to 24 m atm. Diffuse bands extend to a long wavelength limit of 4735 A. The mean spacing between successive bands changes from 365+/-50 cm at higher frequencies to 475+/-20 cm at frequencies lower than 26000 cm{,} indicating the presence of two electronic transitions. SCF-MO calculations of the -electronic structure of ketene in the Pariser-Parr-Pople approximation confirm the assignment of these two absorptions to transitions to the two lowest excited states{,} which correlate with and states in the point group. The CCO molecular skeleton is presumed to be in-plane bent in both these excited states (point group ). The diffuse nature of the bands is attributed to predissociation{,} setting an upper limit of 61 kcal/mole for the lowest dissociation energy of ketene.}, + Author = {Dixon, R. N. and Kirby, G. H.}, + Date-Added = {2018-02-20 16:15:13 +0000}, + Date-Modified = {2018-02-20 16:15:21 +0000}, + Doi = {10.1039/TF9666201406}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {1406--1410}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption spectrum of ketene in the visible and near ultra-violet}, + Url = {http://dx.doi.org/10.1039/TF9666201406}, + Volume = {62}, + Year = {1966}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9666201406}} + +@article{Chi02, + Author = {Su-Yu Chiang and Mohammed Bahou and Yu-Jong Wu and Yuan-Pern Lee}, + Date-Added = {2018-02-20 16:05:11 +0000}, + Date-Modified = {2018-02-20 16:05:23 +0000}, + Doi = {10.1063/1.1497630}, + Eprint = {https://doi.org/10.1063/1.1497630}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4306--4316}, + Title = {Experimental and theoretical studies on Rydberg states of CH2CO in the region 120--220 nm}, + Url = {https://doi.org/10.1063/1.1497630}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1497630}} + +@article{Mer96, + Abstract = {The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first $\pi$ ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied $\sigma$ orbital to a $\pi$* orbital, while the other two are $\pi$ {\textrightarrow} $\pi$* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized within the scheme of two interacting double bonds. Comparisons are made between this and the previous theoretical calculations of the electronic spectra of related systems and also between the available experimental data of methylenecyclopropene in solution.}, + Author = {Merch\'{a}n, Manuela and Gonz{\'a}lez-Luque, Remedios and Roos, Bj{\"o}rn O.}, + Date-Added = {2018-02-20 15:51:04 +0000}, + Date-Modified = {2019-08-19 13:15:30 +0200}, + Day = {01}, + Doi = {10.1007/BF00191645}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Sep}, + Number = {3}, + Pages = {143--154}, + Title = {A Theoretical Determination of the Electronic Spectrum of Methylenecyclopropene}, + Url = {https://doi.org/10.1007/BF00191645}, + Volume = {94}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00191645}} + +@article{Sta84, + Author = {Staley, Stuart W. and Norden, Timothy D.}, + Date-Added = {2018-02-20 15:47:45 +0000}, + Date-Modified = {2019-08-19 13:50:48 +0200}, + Doi = {10.1021/ja00324a065}, + Eprint = {https://doi.org/10.1021/ja00324a065}, + Journal = {J. Am. Chem. Soc.}, + Number = {12}, + Pages = {3699--3700}, + Title = {Synthesis and Direct Observation of Methylenecyclopropane}, + Url = {https://doi.org/10.1021/ja00324a065}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00324a065}} + +@article{Dix65, + Abstract = {A spectrum of a metastable molecule has been observed in the region 6000 to 7100 {\AA} after flash photolysis of t-butyl nitrite. The analysis of this spectrum strongly suggests that the absorption is due to a Ï€* {\textemdash} n (N) transition of nitrosomethane, and that the largest geometry change on electronic excitation is an increase by about 8{\textdegree} in the CNO angle. Unusual vibrational features in this spectrum are interpreted in terms of a decrease in the barrier to torsion of the CH3 group about the CN bond from 940 {\textpm} 200 cm-1 in the ground state to 290 {\textpm} 50 cm-1 in the excited state.}, + Author = {Dixon, R. N. and Kroto, H. W.}, + Date-Added = {2018-02-20 15:38:15 +0000}, + Date-Modified = {2018-03-27 06:46:42 +0000}, + Doi = {10.1098/rspa.1965.0030}, + Eprint = {http://rspa.royalsocietypublishing.org/content/283/1394/423.full.pdf}, + Issn = {0080-4630}, + Journal = {Proc. R. Soc. Lond. A}, + Number = {1394}, + Pages = {423--432}, + Publisher = {The Royal Society}, + Title = {The Electronic Spectrum of Nitrosomethane, CH$_3$NO}, + Url = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Volume = {283}, + Year = {1965}, + Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Bdsk-Url-2 = {https://dx.doi.org/10.1098/rspa.1965.0030}} + +@article{Sch17, + Author = {Schwabe, Tobias and Goerigk, Lars}, + Date-Added = {2018-02-20 09:28:28 +0000}, + Date-Modified = {2018-03-02 03:50:10 +0000}, + Doi = {10.1021/acs.jctc.7b00386}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00386}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4307--4323}, + Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling}, + Url = {https://doi.org/10.1021/acs.jctc.7b00386}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}} + +@inbook{Roo07, + Author = {Roos, Bjorn O and Andersson, Kerstin and F{\"u}lscher, Markus P and Malmqvist, Per-ake and Serrano-Andres, Luis and Pierloot, Kristin and Merchan, Manuela}, + Booktitle = {Advances in Chemical Physics}, + Chapter = {5}, + Date-Added = {2018-02-20 09:24:16 +0000}, + Date-Modified = {2018-02-20 09:24:48 +0000}, + Doi = {10.1002/9780470141526.ch5}, + Isbn = {9780470141526}, + Keywords = {zeroth-order hamiltonian, multistate CASPT2, spectroscopy, carbonyl ligands, Cr2 Molecule}, + Pages = {219--331}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy}, + Url = {http://dx.doi.org/10.1002/9780470141526.ch5}, + Volume = {93}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/9780470141526.ch5}} + +@article{Gwa95, + Author = {Steven R. Gwaltney and Rodney J. Bartlett}, + Date-Added = {2018-02-19 21:03:00 +0000}, + Date-Modified = {2018-03-21 10:13:36 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(95)00608-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {26--32}, + Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Volume = {241}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}} + +@article{Gon86, + Abstract = {The electronic spectrum of cyclopropene has been studied using multiconfigurational second-order perturbation theory (CASPT2) with extended ANO-type basis sets. The calculation comprises two valence states and the 3s, 3p, 3d members of the Rydberg series converging to the $\pi$ and $\sigma$ ionization limits. A total of twenty singlet and twenty triplet excited states have been analyzed. The results confirm the valence nature of the lowest energy singlet-singlet band and yield a conclusive assignment: the first dipole-allowed transition in cyclcopropene is due to absorption to a ($\sigma$ {\textrightarrow} $\pi$*) state. The ($\pi$ {\textrightarrow} $\pi$*) (V) state is interleaved among a number of Rydberg states in the most intense band of the system. The remaining spectral bands are due to Rydberg transitions of higher energy. The two lowest singlet-triplet transitions involve the same valence states. The results are in agreement with available experimental data and provide a number of new assignments of the experimental spectra.}, + Author = {Gonz{\'a}lez-Luque, R. and Merch{\'a}n, M. and Roos, B. O.}, + Date-Added = {2018-02-19 19:26:15 +0000}, + Date-Modified = {2018-02-19 19:26:52 +0000}, + Day = {01}, + Doi = {10.1007/BF01426417}, + Issn = {1431-5866}, + Journal = {Z. Physik D.}, + Month = {Sep}, + Number = {3}, + Pages = {311--316}, + Title = {Multiconfigurational perturbation theory (CASPT2) applied to the study of the low-lying singlet and triplet excited states of cyclopropene}, + Url = {https://doi.org/10.1007/BF01426417}, + Volume = {36}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01426417}} + +@article{Col17, + Abstract = {Fluorescent calcium probes are essential tools for studying the fluctuation of calcium ions in cells. Herein{,} we developed Ca-NIR{,} the first ratiometric calcium probe emitting in the near infrared region. This probe arose from the fusion of a BAPTA chelator and a dihydroxanthene-hemicyanine fluorophore. It is efficiently excited with common 630-640 nm lasers and displays two distinct emission bands depending on the calcium concentration (Kd = [similar]8 [small mu ]M). The physicochemical and spectroscopic properties of Ca-NIR allowed for ratiometric imaging of calcium distribution in live cells.}, + Author = {Collot, Mayeul and Ponsot, Flavien and Klymchenko, Andrey S.}, + Date-Added = {2018-02-16 09:06:13 +0000}, + Date-Modified = {2018-02-16 09:06:21 +0000}, + Doi = {10.1039/C7CC02418E}, + Issue = {45}, + Journal = {Chem. Commun.}, + Pages = {6117--6120}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ca-NIR: a ratiometric near-infrared calcium probe based on a dihydroxanthene-hemicyanine fluorophore}, + Url = {http://dx.doi.org/10.1039/C7CC02418E}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC02418E}} + +@article{Wro14, + Author = {Wrobel, Alexandra T. and Johnstone, Timothy C. and Deliz Liang, Alexandria and Lippard, Stephen J. and Rivera-Fuentes, Pablo}, + Date-Added = {2018-02-16 09:04:53 +0000}, + Date-Modified = {2018-06-14 10:21:02 +0000}, + Doi = {10.1021/ja500315x}, + Eprint = {https://doi.org/10.1021/ja500315x}, + Journal = {J. Am. Chem. Soc.}, + Number = {12}, + Pages = {4697--4705}, + Title = {A Fast and Selective Near-Infrared Fluorescent Sensor for Multicolor Imaging of Biological Nitroxyl (HNO)}, + Url = {https://doi.org/10.1021/ja500315x}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja500315x}} + +@article{Par17, + Author = {Chul Soon Park and Tai Hwan Ha and Seon-Ae Choi and Duong Nguyen Nguyen and Seonmyeong Noh and Oh Seok Kwon and Chang-Soo Lee and Hyeonseok Yoon}, + Date-Added = {2018-02-16 08:39:30 +0000}, + Date-Modified = {2018-02-16 08:39:58 +0000}, + Doi = {https://doi.org/10.1016/j.bios.2016.09.093}, + Issn = {0956-5663}, + Journal = {Biosens. Bioelectron.}, + Keywords = {Self-immolation, Fluorescence, In vivo, Sensing, Hydrogen sulfide}, + Pages = {919--926}, + Title = {A near-infrared ``turn-on'' fluorescent probe with a self-immolative linker for the in vivo quantitative detection and imaging of hydrogen sulfide}, + Url = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Volume = {89}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bios.2016.09.093}} + +@article{Ped13, + Author = {Pedone, Alfonso}, + Date-Added = {2018-02-15 17:32:39 +0000}, + Date-Modified = {2018-02-15 17:32:44 +0000}, + Doi = {10.1021/ct4004349}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4087--4096}, + Title = {Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations}, + Url = {http://dx.doi.org/10.1021/ct4004349}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4004349}} + +@article{Imp08, + Author = {Improta, Roberto}, + Date-Added = {2018-02-15 17:31:18 +0000}, + Date-Modified = {2018-02-15 17:31:22 +0000}, + Doi = {10.1039/B718562F}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2656--2664}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Excited States of $\pi$-Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Aqueous Solution}, + Url = {http://dx.doi.org/10.1039/B718562F}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B718562F}} + +@article{Gui15b, + Author = {Guido, Ciro A. and Jacquemin, Denis and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2018-02-15 17:30:39 +0000}, + Date-Modified = {2018-02-15 17:30:49 +0000}, + Doi = {10.1021/acs.jctc.5b00679}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5782--5790}, + Title = {Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00679}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00679}} + +@article{Yua12b, + Author = {Yuan, Lin and Lin, Weiying and Zhao, Sheng and Gao, Wensha and Chen, Bin and He, Longwei and Zhu, Sasa}, + Date-Added = {2018-02-15 17:02:35 +0000}, + Date-Modified = {2018-02-15 17:02:48 +0000}, + Doi = {10.1021/ja305802v}, + Eprint = {https://doi.org/10.1021/ja305802v}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22816866}, + Number = {32}, + Pages = {13510--13523}, + Title = {A Unique Approach to Development of Near-Infrared Fluorescent Sensors for in Vivo Imaging}, + Url = {https://doi.org/10.1021/ja305802v}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja305802v}} + +@article{Yua12, + Author = {Yuan, Lin and Lin, Weiying and Yang, Yueting and Chen, Hua}, + Date-Added = {2018-02-15 17:01:46 +0000}, + Date-Modified = {2018-02-15 17:01:59 +0000}, + Doi = {10.1021/ja209292b}, + Eprint = {https://doi.org/10.1021/ja209292b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22176300}, + Number = {2}, + Pages = {1200--1211}, + Title = {A Unique Class of Near-Infrared Functional Fluorescent Dyes with Carboxylic-Acid-Modulated Fluorescence ON/OFF Switching: Rational Design, Synthesis, Optical Properties, Theoretical Calculations, and Applications for Fluorescence Imaging in Living Animals}, + Url = {https://doi.org/10.1021/ja209292b}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja209292b}} + +@article{Leg17, + Abstract = {Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches{,} we investigate the spectral properties of a large panel of BOIMPY dyes. BOIMPY derivatives constitute a new class of fluorophores that appeared only very recently [Angew. Chem. Int. Ed.{,} 2016{,} 55{,} 13340-13344] and display intriguing properties. First{,} we show that theory is able to reproduce experimental 0-0 energies with reasonable accuracy{,} and more importantly excellent consistency (R = 0.99). Next{,} by analyzing the nature of the excited-states{,} we show that the first electronic transition does not imply a significant charge-transfer character and significantly differs from the one of the parent BODIPYs. Third{,} we unravel the vibrational modes responsible for the specific band shapes of the BOIMPY derivatives. Finally{,} using theory to design new compounds{,} we propose substitution patterns leading to redshifted absorption spectra{,} up to ca. 1000 nm.}, + Author = {Le Guennic, Boris and Scalmani, Giovanni and Frisch, Michael J. and Laurent, Adele D. and Jacquemin, Denis}, + Date-Added = {2018-02-15 09:26:36 +0000}, + Date-Modified = {2018-02-15 14:11:04 +0000}, + Doi = {10.1039/C7CP01190C}, + Issue = {16}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10554--10561}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the optical properties of BOIMPY dyes using ab initio tools}, + Url = {http://dx.doi.org/10.1039/C7CP01190C}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP01190C}} + +@article{Ong17, + Author = {Ong, Michelle Jui Hsien and Debieu, Sylvain and Moreau, Mathieu and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:01:17 +0000}, + Date-Modified = {2018-02-15 09:01:24 +0000}, + Doi = {10.1002/asia.201700176}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {fluorescence, NIR dyes, nor-dihydroxanthene, protein labeling, water solubility}, + Number = {8}, + Pages = {936--946}, + Title = {Synthesis of N,N-Dialkylamino-nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores and Their First Water-Soluble and/or Bioconjugatable Analogues}, + Url = {http://dx.doi.org/10.1002/asia.201700176}, + Volume = {12}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201700176}} + +@article{Ong16, + Author = {Ong, Michelle Jui Hsien and Srinivasan, Rajavel and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:00:13 +0000}, + Date-Modified = {2018-02-15 09:00:23 +0000}, + Doi = {10.1021/acs.orglett.6b02564}, + Eprint = {https://doi.org/10.1021/acs.orglett.6b02564}, + Journal = {Org. Lett.}, + Note = {PMID: 27648671}, + Number = {19}, + Pages = {5122--5125}, + Title = {Divergent Synthesis of Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores through the Late-Stage Amination of a Bifunctional Precursor}, + Url = {https://doi.org/10.1021/acs.orglett.6b02564}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.orglett.6b02564}} + +@article{Rom16, + Author = {Anthony Romieu and Jean-Alexandre Richard}, + Date-Added = {2018-02-15 08:59:17 +0000}, + Date-Modified = {2018-02-15 09:00:13 +0000}, + Doi = {https://doi.org/10.1016/j.tetlet.2015.12.010}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Cascade reactions, NIR dyes, (Nor)dihydroxanthenes, Pyrylium dyes}, + Number = {3}, + Pages = {317--320}, + Title = {An expedient synthesis of N,N-dialkylamino-dihydroxanthene-pyrylium conjugated near-infrared fluorescent dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Volume = {57}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.tetlet.2015.12.010}} + +@article{Ric15, + Abstract = {We report a flexible de novo synthesis of phenolic dihydroxanthene fluorophores. The synthesis relies on a one-pot formation of an aldehyde intermediate which can be diversified in 60-70% overall yield{,} providing an efficient access to this family of near-infrared emitting fluorophores.}, + Author = {Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 08:58:07 +0000}, + Date-Modified = {2018-02-15 08:58:19 +0000}, + Doi = {10.1039/C5OB01223F}, + Issue = {30}, + Journal = {Org. Biomol. Chem.}, + Pages = {8169--8172}, + Publisher = {The Royal Society of Chemistry}, + Title = {De novo synthesis of phenolic dihydroxanthene near-infrared emitting fluorophores}, + Url = {http://dx.doi.org/10.1039/C5OB01223F}, + Volume = {13}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5OB01223F}} + +@article{Mar17, + Author = {Ivana Martini{\'c} and Svetlana V. Eliseeva and St{\'e}phane Petoud}, + Date-Added = {2018-02-15 08:57:02 +0000}, + Date-Modified = {2018-02-15 08:58:07 +0000}, + Doi = {https://doi.org/10.1016/j.jlumin.2016.09.058}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Near-infrared, Optical imaging, Organic probes, Fluorescent proteins, Quantum dots, Lanthanide(III)-based probes}, + Note = {LUMINET--- European Network on Luminescent Materials}, + Pages = {19--43}, + Title = {Near-infrared emitting probes for biological imaging: Organic fluorophores, quantum dots, fluorescent proteins, lanthanide(III) complexes and nanomaterials}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Volume = {189}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jlumin.2016.09.058}} + +@article{Fra03, + Author = {John V Frangioni}, + Date-Added = {2018-02-15 08:55:21 +0000}, + Date-Modified = {2018-02-15 08:56:13 +0000}, + Doi = {https://doi.org/10.1016/j.cbpa.2003.08.007}, + Issn = {1367-5931}, + Journal = {Curr. Opin. Chem. Biol.}, + Number = {5}, + Pages = {626--634}, + Title = {In vivo near-infrared fluorescence imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Volume = {7}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cbpa.2003.08.007}} + +@article{Mac11, + Author = {Macarron, Ricardo and Banks, Martyn N. and Bojanic, Dejan and Burns, David and Cirovic, Dragan A. and Garyantes, Tina and Green, Darren V. S. and Hertzberg, Robert P. and Janzen, William P. and Paslay, Jeff W. and Schopfer, Ulrich and Sittampalam, G. Sitta}, + Date-Added = {2018-02-15 08:47:48 +0000}, + Date-Modified = {2018-02-15 08:49:54 +0000}, + Journal = {Nature Rev. Drug Discov.}, + Pages = {188--195}, + Title = {Impact of high-throughput screening in biomedical research}, + Volume = {10}, + Year = {2011}} + +@article{Wei01b, + Abstract = { The term molecular imaging can be broadly defined as the in vivo characterization and measurement of biologic processes at the cellular and molecular level. In contradistinction to ``classical'' diagnostic imaging, it sets forth to probe the molecular abnormalities that are the basis of disease rather than to image the end effects of these molecular alterations. While the underlying biology represents a new arena for many radiologists, concomitant efforts such as development of novel agents, signal amplification strategies, and imaging technologies clearly dovetail with prior research efforts of our specialty. Radiologists will play a leading role in directing developments of this embryonic but burgeoning field. This article presents some recent developments in molecular sciences and medicine and shows how imaging can be used, at least experimentally, to assess specific molecular targets. In the future, specific imaging of such targets will allow earlier detection and characterization of disease, earlier and direct molecular assessment of treatment effects, and a more fundamental understanding of the disease process. }, + Author = {Ralph Weissleder and Umar Mahmood}, + Date-Added = {2018-02-15 08:46:57 +0000}, + Date-Modified = {2018-06-14 10:21:54 +0000}, + Doi = {10.1148/radiology.219.2.r01ma19316}, + Eprint = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Journal = {Radiology}, + Number = {2}, + Pages = {316--333}, + Title = {Molecular Imaging}, + Url = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Volume = {219}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1148/radiology.219.2.r01ma19316}} + +@article{Ing07, + Author = {James Inglese and Ronald L. Johnson and Anton Simeonov and Menghang Xia and Wei Zheng and Christopher P. Austin and Douglas S. Auld}, + Date-Added = {2018-02-15 08:42:21 +0000}, + Date-Modified = {2018-02-15 08:43:42 +0000}, + Journal = {Nature Chem. Biol.}, + Pages = {466--479}, + Title = {High-throughput screening assays for the identification of chemical probes}, + Volume = {3}, + Year = {2007}} + +@article{Pot11, + Author = {Potyrailo, Radislav and Rajan, Krishna and Stoewe, Klaus and Takeuchi, Ichiro and Chisholm, Bret and Lam, Hubert}, + Date-Added = {2018-02-15 08:41:36 +0000}, + Date-Modified = {2018-06-14 10:21:33 +0000}, + Doi = {10.1021/co200007w}, + Eprint = {https://doi.org/10.1021/co200007w}, + Journal = {ACS Comb. Sci.}, + Number = {6}, + Pages = {579--633}, + Title = {Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art}, + Url = {https://doi.org/10.1021/co200007w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/co200007w}} + +@article{Cer16, + Abstract = {The advent of modern C-H functionalization chemistries has enabled medicinal chemists to consider a synthetic strategy{,} late stage functionalization (LSF){,} which utilizes the C-H bonds of drug leads as points of diversification for generating new analogs. LSF approaches offer the promise of rapid exploration of structure activity relationships (SAR){,} the generation of oxidized metabolites{,} the blocking of metabolic hot spots and the preparation of biological probes. This review details a toolbox of intermolecular C-H functionalization chemistries with proven applicability to drug-like molecules{,} classified by regioselectivity patterns{,} and gives guidance on how to systematically develop LSF strategies using these patterns and other considerations. In addition{,} a number of examples illustrate how LSF approaches have been used to impact actual drug discovery and chemical biology efforts.}, + Author = {Cernak, Tim and Dykstra, Kevin D. and Tyagarajan, Sriram and Vachal, Petr and Krska, Shane W.}, + Date-Added = {2018-02-15 08:40:11 +0000}, + Date-Modified = {2018-02-15 08:40:19 +0000}, + Doi = {10.1039/C5CS00628G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {546--576}, + Publisher = {The Royal Society of Chemistry}, + Title = {The medicinal chemist{'}s toolbox for late stage functionalization of drug-like molecules}, + Url = {http://dx.doi.org/10.1039/C5CS00628G}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00628G}} + +@article{Bur04, + Author = {Burke, Martin D. and Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:39:07 +0000}, + Date-Modified = {2018-02-15 08:39:14 +0000}, + Doi = {10.1002/anie.200300626}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {diversity-oriented synthesis, drug design, retro reactions, small molecules, synthesis design}, + Number = {1}, + Pages = {46--58}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Planning Strategy for Diversity-Oriented Synthesis}, + Url = {http://dx.doi.org/10.1002/anie.200300626}, + Volume = {43}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200300626}} + +@article{Sch00d, + Abstract = {Modern drug discovery often involves screening small molecules for their ability to bind to a preselected protein target. Target-oriented syntheses of these small molecules, individually or as collections (focused libraries), can be planned effectively with retrosynthetic analysis. Drug discovery can also involve screening small molecules for their ability to modulate a biological pathway in cells or organisms, without regard for any particular protein target. This process is likely to benefit in the future from an evolving forward analysis of synthetic pathways, used in diversity-oriented synthesis, that leads to structurally complex and diverse small molecules. One goal of diversity-oriented syntheses is to synthesize efficiently a collection of small molecules capable of perturbing any disease-related biological pathway, leading eventually to the identification of therapeutic protein targets capable of being modulated by small molecules. Several synthetic planning principles for diversity-oriented synthesis and their role in the drug discovery process are presented in this review.}, + Author = {Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:38:12 +0000}, + Date-Modified = {2018-02-15 08:38:23 +0000}, + Doi = {10.1126/science.287.5460.1964}, + Eprint = {http://science.sciencemag.org/content/287/5460/1964.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {5460}, + Pages = {1964--1969}, + Publisher = {American Association for the Advancement of Science}, + Title = {Target-Oriented and Diversity-Oriented Organic Synthesis in Drug Discovery}, + Url = {http://science.sciencemag.org/content/287/5460/1964}, + Volume = {287}, + Year = {2000}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/287/5460/1964}, + Bdsk-Url-2 = {https://dx.doi.org/10.1126/science.287.5460.1964}} + +@article{Li06b, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2018-02-09 17:27:14 +0000}, + Date-Modified = {2018-02-09 17:27:53 +0000}, + Doi = {10.1080/00268970500416145}, + Eprint = {https://doi.org/10.1080/00268970500416145}, + Journal = {Mol. Phys.}, + Number = {5--7}, + Pages = {661--676}, + Publisher = {Taylor & Francis}, + Title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water}, + Url = {https://doi.org/10.1080/00268970500416145}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}} + +@article{Cai00c, + Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, + Date-Added = {2018-02-09 17:22:01 +0000}, + Date-Modified = {2018-02-09 17:22:42 +0000}, + Doi = {10.1063/1.1312826}, + Eprint = {https://doi.org/10.1063/1.1312826}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7084--7096}, + Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, + Url = {https://doi.org/10.1063/1.1312826}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}} + +@article{Kan17, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-01-20 18:19:53 +0000}, + Date-Modified = {2018-05-02 17:53:50 +0000}, + Doi = {10.1021/acs.jctc.6b00875}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {202--209}, + Title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}} + +@article{Wat96, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 18:02:35 +0000}, + Date-Modified = {2018-01-20 18:03:18 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(96)00708-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {581--588}, + Title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Volume = {258}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(96)00708-7}} + +@article{Wat95, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 17:59:18 +0000}, + Date-Modified = {2018-01-20 18:00:03 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(94)01434-W}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {81--87}, + Title = {Economical Triple Excitation Equation-Of-Motion Coupled-Cluster Methods for Excitation Energies}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Volume = {233}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(94)01434-W}} + +@article{Wat13, + Author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.}, + Date-Added = {2018-01-20 17:54:51 +0000}, + Date-Modified = {2018-01-20 17:55:03 +0000}, + Doi = {10.1021/jp308634q}, + Eprint = {http://dx.doi.org/10.1021/jp308634q}, + Journal = {J. Phys. Chem. A}, + Number = {12}, + Pages = {2569-2579}, + Title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods}, + Url = {http://dx.doi.org/10.1021/jp308634q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}} + +@misc{zzz-fluo1, + Date-Added = {2018-01-20 15:30:20 +0000}, + Date-Modified = {2018-01-20 15:30:20 +0000}, + Note = {One outlier (methylenecyclopropene) removed from the $R$ calculations, see the SI.}} + +@misc{zzz-esipt-4, + Date-Added = {2018-01-18 15:56:33 +0000}, + Date-Modified = {2018-01-18 15:56:33 +0000}, + Note = {Note that 3MP is not defined in Gaussian09 and we used 2-methylpentane instead during the calculations.}} + +@article{Mew18, + Author = {Mewes, Stefanie A. and Plasser, Felix and Krylov, Anna and Dreuw, Andreas}, + Date-Added = {2018-01-16 10:13:46 +0000}, + Date-Modified = {2018-03-20 12:23:10 +0000}, + Doi = {10.1021/acs.jctc.7b01145}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Journal = {J. Chem. Theory Comput.}, + Pages = {710--725}, + Title = {Benchmarking Excited-state Calculations Using Exciton Properties}, + Url = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.7b01145}} + +@article{Doe88, + Author = {van der Does, Thomas and Bickelhaupt, Friedrich}, + Date-Added = {2018-01-15 19:11:49 +0000}, + Date-Modified = {2018-01-15 19:11:56 +0000}, + Doi = {10.1002/anie.198809361}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {7}, + Pages = {936--938}, + Publisher = {H{\"u}thig & Wepf Verlag}, + Title = {Diisocyanogen}, + Url = {http://dx.doi.org/10.1002/anie.198809361}, + Volume = {27}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.198809361}} + +@article{Sne10, + Author = {Sneskov, Kristian and Matito, Eduard and Kongsted, Jacob and Christiansen, Ove}, + Date-Added = {2018-01-09 09:18:27 +0000}, + Date-Modified = {2018-06-14 10:22:17 +0000}, + Doi = {10.1021/ct900641w}, + Eprint = {http://dx.doi.org/10.1021/ct900641w}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {839--850}, + Title = {Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide}, + Url = {http://dx.doi.org/10.1021/ct900641w}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900641w}} + +@article{Sie90, + Author = {H. Sieber and E. Riedle and H.J. Neusser}, + Date-Added = {2017-12-19 09:58:03 +0000}, + Date-Modified = {2017-12-19 09:59:15 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(90)85186-G}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {191--197}, + Title = {Doppler-Free Two-Photon Spectrum of the $0_0^0$ Band of the $\tilde{A}^1B_1 \leftarrow \tilde{X}^1 A_1$ Transition in Difluorodiazirine, F$_2$CN$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Volume = {169}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(90)85186-G}} + +@article{Pan04, + Author = {Pandey, Rajeev R. and Khait, Yuriy G. and Hoffmann, Mark R.}, + Date-Added = {2017-12-19 09:54:22 +0000}, + Date-Modified = {2017-12-19 09:54:34 +0000}, + Doi = {10.1021/jp0311658}, + Eprint = {http://dx.doi.org/10.1021/jp0311658}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3119--3124}, + Title = {Ground and Low-Lying Excited Electronic States of Difluorodiazirine}, + Url = {http://dx.doi.org/10.1021/jp0311658}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0311658}} + +@article{Lom69, + Author = {John R. Lombardi and W. Klemperer and M. B. Robin and Harold Basch and N. A. Kuebler}, + Date-Added = {2017-12-19 09:46:50 +0000}, + Date-Modified = {2020-01-07 18:28:12 +0100}, + Doi = {10.1063/1.1671727}, + Eprint = {https://doi.org/10.1063/1.1671727}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {33--44}, + Title = {Optical Spectra of Small Rings. I. The $n \rightarrow \pi^\star$ Transition of Difluorodiazirine}, + Url = {https://doi.org/10.1063/1.1671727}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671727}} + +@article{Hep74, + Author = {P.H Hepburn and J.M Hollas}, + Date-Added = {2017-12-19 09:44:21 +0000}, + Date-Modified = {2017-12-19 09:44:40 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(74)90223-9}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {126--141}, + Title = {The 352 nm Absorption Spectrum of Difluorodiazirine}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Volume = {50}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(74)90223-9}} + +@article{Ter16, + Author = {Luiz Alberto Terrabuio and Roberto Luiz Andrade Haiduke and Ch{\'e}rif F. Matta}, + Date-Added = {2017-12-19 09:31:48 +0000}, + Date-Modified = {2018-01-15 18:51:22 +0000}, + Doi = {https://doi.org/10.1016/j.cplett.2016.05.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Keywords = {Diazirines, Electronic excited states, Dipole moment, Quantum theory of atoms in molecules (QTAIM) in excited states, Electron localization--delocalization matrices (LDMs)}, + Pages = {96--102}, + Title = {Difluorodiazirine (CF$_2$N$_2$): A Comparative Quantum Mechanical Study of the First Triplet and First Singlet Excited States}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Volume = {655--656}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2016.05.032}} + +@article{Bla18, + Abstract = {We review the many-body Green{'}s function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT){,} both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results{,} the advantages of BSE over TD-DFT are presented{,} including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally{,} we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.}, + Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Date-Added = {2017-12-18 14:54:19 +0000}, + Date-Modified = {2018-02-15 09:52:56 +0000}, + Doi = {10.1039/C7CS00049A}, + Journal = {Chem. Soc. Rev.}, + Pages = {1022--1043}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT{,} Applications and Challenges}, + Url = {http://dx.doi.org/10.1039/C7CS00049A}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}} + +@article{Noo03, + Author = {Nooijen, Marcel}, + Date-Added = {2017-12-15 10:15:58 +0000}, + Date-Modified = {2017-12-15 10:16:27 +0000}, + Doi = {10.1002/qua.10724}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {coupled cluster, excited states, vibronic coupling}, + Number = {6}, + Pages = {768--783}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {First-Principles Simulation of the UV Absorption Spectrum of Ketene}, + Url = {http://dx.doi.org/10.1002/qua.10724}, + Volume = {95}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10724}} + +@article{Sch04e, + Author = {Friedemann Schautz and Francesco Buda and Claudia Filippi}, + Date-Added = {2017-12-15 09:35:48 +0000}, + Date-Modified = {2017-12-15 09:36:15 +0000}, + Doi = {10.1063/1.1777212}, + Eprint = {https://doi.org/10.1063/1.1777212}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5836--5844}, + Title = {Excitations in Photoactive Molecules from Quantum Monte Carlo}, + Url = {https://doi.org/10.1063/1.1777212}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}} + +@article{Rin08, + Author = {Ringer, A. L. and Sherrill, C. D. and King, R. A. and Crawford, T. D.}, + Date-Added = {2017-11-27 16:48:01 +0000}, + Date-Modified = {2017-11-27 16:49:09 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1137--1140}, + Title = {Low-Lying Singlet Excited States of Isocyanogen}, + Volume = {108}, + Year = {2008}} + +@article{Chr99, + Author = {Ove Christiansen and Jurgen Gauss and John F. Stanton and Poul Jorgensen}, + Date-Added = {2017-11-16 08:24:07 +0000}, + Date-Modified = {2019-10-02 22:49:58 +0200}, + Doi = {10.1063/1.479332}, + Eprint = {https://doi.org/10.1063/1.479332}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {525--537}, + Title = {The Electronic Spectrum of Pyrrole}, + Url = {https://doi.org/10.1063/1.479332}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479332}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479332}} + +@article{Roo02, + Author = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist and Vincent Molina and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2017-11-16 08:21:48 +0000}, + Date-Modified = {2019-10-03 09:36:18 +0200}, + Doi = {10.1063/1.1465406}, + Eprint = {https://doi.org/10.1063/1.1465406}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7526--7536}, + Title = {Theoretical Characterization of the Lowest-Energy Absorption Band of Pyrrole}, + Url = {https://doi.org/10.1063/1.1465406}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1465406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1465406}} + +@article{Cel03, + Author = {Paolo Celani and Hans-Joachim Werner}, + Date-Added = {2017-11-16 08:09:58 +0000}, + Date-Modified = {2018-01-15 20:00:22 +0000}, + Doi = {10.1063/1.1597672}, + Eprint = {https://doi.org/10.1063/1.1597672}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5044--5057}, + Title = {Analytical Energy Gradients for Internally Contracted Second-Order Multireference Perturbation Theory}, + Url = {https://doi.org/10.1063/1.1597672}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1597672}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597672}} + +@article{Web01, + Author = {Johannes Weber and Karsten Malsch and Georg Hohlneicher}, + Date-Added = {2017-11-09 14:19:47 +0000}, + Date-Modified = {2017-11-09 14:20:18 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(01)00241-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {275--318}, + Title = {Excited Electronic States of $p$-Benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Volume = {264}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(01)00241-5}} + +@article{Jac18a, + Author = {Jacquemin, Denis}, + Date-Added = {2017-11-07 07:27:17 +0000}, + Date-Modified = {2018-03-20 09:40:03 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1534--1543}, + Title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?}, + Volume = {14}, + Year = {2018}} + +@article{Tay84, + Author = {Taylor, Peter R.}, + Date-Added = {2017-11-02 17:38:43 +0000}, + Date-Modified = {2017-11-02 17:39:06 +0000}, + Doi = {10.1002/jcc.540050613}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Number = {6}, + Pages = {589--597}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Analytical MCSCF Energy Gradients: Treatment of Symmetry and CASSCF Applications to Propadienone}, + Url = {http://dx.doi.org/10.1002/jcc.540050613}, + Volume = {5}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540050613}} + +@article{Bre16, + Author = {Br{\'e}mond, Eric and Ciofini, Ilaria and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2017-11-02 17:35:19 +0000}, + Date-Modified = {2017-11-02 17:35:29 +0000}, + Doi = {10.1021/acs.accounts.6b00232}, + Eprint = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1503--1513}, + Title = {Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists}, + Url = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Volume = {49}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.accounts.6b00232}} + +@article{Wer80, + Author = {Hansâ€Joachim Werner and Wilfried Meyer}, + Date-Added = {2017-11-02 17:33:05 +0000}, + Date-Modified = {2017-11-13 08:07:21 +0000}, + Doi = {10.1063/1.440384}, + Eprint = {https://doi.org/10.1063/1.440384}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2342--2356}, + Title = {A Quadratically Convergent Multiconfiguration-Self-Consistent Field Method With Simultaneous Optimization of Orbitals and CI Coefficients}, + Url = {https://doi.org/10.1063/1.440384}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.440384}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440384}} + +@misc{b17-1, + Date-Added = {2017-10-13 05:18:36 +0000}, + Date-Modified = {2017-10-30 09:09:33 +0000}, + Note = {Let us stress that applying the fozen-core approximation would affect the results. Indeed, for formaldehyde, thioformaldehyde and selenoformaldehyde, the use of the frozen-core approximation was found to yield ES C=X bond lengths longer by 0.006, 0.007 and 0.009 \AA\ than their fully-correlated counterparts at the EOM-CCSD/\emph{aug}-cc-pVTZ level. We therefore stick to \emph{full} correlation during all CC calculations.}} + +@article{Tun15, + Author = {Tuna, Deniz and Lefrancois, Daniel and Wola{\'n}ski, {\L}ukasz and Gozem, Samer and Schapiro, Igor and Andruni{\'o}w, Tadeusz and Dreuw, Andreas and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:17:04 +0000}, + Date-Modified = {2017-10-11 16:17:18 +0000}, + Doi = {10.1021/acs.jctc.5b00022}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5758--5781}, + Title = {Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00022}} + +@article{Goz13, + Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:14:30 +0000}, + Date-Modified = {2017-10-11 16:17:53 +0000}, + Doi = {10.1021/ct400460h}, + Eprint = {http://dx.doi.org/10.1021/ct400460h}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4495--4506}, + Title = {Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods}, + Url = {http://dx.doi.org/10.1021/ct400460h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400460h}} + +@article{Goz12b, + Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:13:20 +0000}, + Date-Modified = {2017-10-11 16:13:41 +0000}, + Doi = {10.1021/ct3003139}, + Eprint = {http://dx.doi.org/10.1021/ct3003139}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4069--4080}, + Title = {Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model}, + Url = {http://dx.doi.org/10.1021/ct3003139}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003139}} + +@article{Gra11, + Author = {Alexander A. Granovsky}, + Date-Added = {2017-10-11 16:04:47 +0000}, + Date-Modified = {2017-10-11 16:05:17 +0000}, + Doi = {10.1063/1.3596699}, + Eprint = {http://dx.doi.org/10.1063/1.3596699}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214113}, + Title = {Extended Multi-Configuration Quasi-Degenerate Perturbation Theory: The New Approach to Multi-State Multi-Reference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.3596699}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3596699}} + +@article{Lee89, + Author = {Lee, Timothy J. and Taylor, Peter R.}, + Date-Added = {2017-10-11 15:07:55 +0000}, + Date-Modified = {2017-10-11 15:08:23 +0000}, + Doi = {10.1002/qua.560360824}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {S23}, + Pages = {199--207}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods}, + Url = {http://dx.doi.org/10.1002/qua.560360824}, + Volume = {36}, + Year = {1989}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.560360824}} + +@misc{b17-2, + Date-Added = {2017-10-11 14:34:39 +0000}, + Date-Modified = {2017-10-30 09:10:42 +0000}, + Note = {For the $A_u$ ES of acetylene, the C$\equiv$C, C-H and C$\equiv$C-H parameters respectively amount to 1.366 \AA\ (1.368 \AA), 1.092 \AA\ (1.090 \AA) and 122.4$^o$ (122.3$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For the $A_2$ ES of the same compound, C$\equiv$C, C-H and C$\equiv$C-H respectively attain 1.338 \AA\ (1.340 \AA), 1.096 \AA\ (1.093 \AA) and 132.3$^o$ (132.4$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For formaldehyde the CCSDR(3)/cc-pVQZ C=O, C-H, H-C-H and $\eta$ parameters attain 1.319 \AA, 1.089 \AA, 118.3$^o$ and 36.7$^o$, respectively. The corresponding CCSDR(3)/aug-cc-pVTZ values are 1.320 \AA, 1.089 \AA, 118.2$^o$ and 36.6$^o$, respectively.}} + +@article{Gyo13, + Author = {Werner Gyorffy and Toru Shiozaki and Gerald Knizia and Hans-Joachim Werner}, + Date-Added = {2017-10-11 14:29:59 +0000}, + Date-Modified = {2017-10-11 14:37:55 +0000}, + Doi = {10.1063/1.4793737}, + Eprint = {http://dx.doi.org/10.1063/1.4793737}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104104}, + Title = {Analytical Energy Gradients for Second-Order Multireference Perturbation Theory Using Density Fitting}, + Url = {http://dx.doi.org/10.1063/1.4793737}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4793737}} + +@article{Cli03, + Author = {Climent, Teresa and Gonz{\'a}lez-Luque, Remedios and Merch{\'a}n, Manuela}, + Date-Added = {2017-09-14 12:52:57 +0000}, + Date-Modified = {2017-09-14 12:53:09 +0000}, + Doi = {10.1021/jp0225572}, + Eprint = {http://dx.doi.org/10.1021/jp0225572}, + Journal = {J. Phys. Chem. A}, + Number = {36}, + Pages = {6995--7003}, + Title = {Theoretical Analysis of the Excited States in Maleimide}, + Url = {http://dx.doi.org/10.1021/jp0225572}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0225572}} + +@article{Bud17, + Author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.}, + Date-Added = {2017-09-07 14:53:35 +0000}, + Date-Modified = {2017-12-11 17:44:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {6237--6252}, + Title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules}, + Volume = {13}, + Year = {2017}} + +@article{Nog14, + Author = {Yoshifumi Noguchi and Miyabi Hiyama and Hidefumi Akiyama and Nobuaki Koga}, + Date-Added = {2017-09-05 07:37:30 +0000}, + Date-Modified = {2017-09-05 07:37:37 +0000}, + Doi = {10.1063/1.4890730}, + Eprint = {http://dx.doi.org/10.1063/1.4890730}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044309}, + Title = {First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion}, + Url = {http://dx.doi.org/10.1063/1.4890730}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4890730}} + +@article{Pla15b, + Author = {Plasser, Felix and Thomitzni, Benjamin and B{\"a}ppler, Stefanie A. and Wenzel, Jan and Rehn, Dirk R. and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2017-09-04 13:51:06 +0000}, + Date-Modified = {2017-09-04 13:51:21 +0000}, + Doi = {10.1002/jcc.23975}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {excited states, wavefunction analysis, excitons, correlation}, + Number = {21}, + Pages = {1609--1620}, + Title = {Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation}, + Url = {http://dx.doi.org/10.1002/jcc.23975}, + Volume = {36}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23975}} + +@article{Jud84b, + Author = {R. H. Judge and D. C. Moule}, + Date-Added = {2017-08-31 16:35:19 +0000}, + Date-Modified = {2017-08-31 16:39:00 +0000}, + Doi = {10.1063/1.446527}, + Eprint = {http://dx.doi.org/10.1063/1.446527}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4646--4650}, + Title = {A Vibronic Analysis of the Lower $\tilde{A}^1A^" \leftarrow \tilde{X}^1A'$ Singlet--Singlet and $\tilde{a}^3A^" \leftarrow \tilde{X}^1A'$ Triplet--Singlet Band Systems of Thioacrolein (2-Propenethial)}, + Url = {http://dx.doi.org/10.1063/1.446527}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.446527}} + +@article{Vla16, + Author = {Vlaisavljevich, Bess and Shiozaki, Toru}, + Date-Added = {2017-08-31 07:45:41 +0000}, + Date-Modified = {2017-08-31 07:46:00 +0000}, + Doi = {10.1021/acs.jctc.6b00572}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00572}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3781--3787}, + Title = {Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00572}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00572}} + +@article{Mac15, + Author = {Matthew K. MacLeod and Toru Shiozaki}, + Date-Added = {2017-08-31 07:44:29 +0000}, + Date-Modified = {2017-08-31 07:45:08 +0000}, + Doi = {10.1063/1.4907717}, + Eprint = {http://dx.doi.org/10.1063/1.4907717}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {051103}, + Title = {Communication: Automatic Code Generation Enables Nuclear Gradient Computations for Fully Internally Contracted Multireference Theory}, + Url = {http://dx.doi.org/10.1063/1.4907717}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4907717}} + +@article{Din03, + Author = {Wan-Jian Ding and Wei-Hai Fang and Ruo-Zhuang Liu}, + Date-Added = {2017-08-26 09:26:46 +0000}, + Date-Modified = {2017-08-26 09:30:02 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(03)00006-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {570--578}, + Title = {A Combined CASSCF and TDDFT Study on the Structures and Properties of Formyl Cyanide in Low-Lying Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140300006X}, + Volume = {369}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140300006X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(03)00006-X}} + +@article{Clo92, + Author = {Dennis J. Clouthier and J. Karolczak and J. Rae and W.â€T. Chan and J. D. Goddard and R. H. Judge}, + Date-Added = {2017-08-26 09:20:34 +0000}, + Date-Modified = {2017-08-26 09:39:18 +0000}, + Doi = {10.1063/1.463152}, + Eprint = {http://dx.doi.org/10.1063/1.463152}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1638--1648}, + Title = {Pyrolysis Jet Spectroscopy: The $S_1-S_0$ Band System of Formyl Cyanide, HCOCN, and DCOCN}, + Url = {http://dx.doi.org/10.1063/1.463152}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.463152}} + +@article{Cha06d, + Author = {Rajat K. Chaudhuri and S.L.N.G. Krishnamachari and Karl F. Freed}, + Date-Added = {2017-08-23 09:36:39 +0000}, + Date-Modified = {2017-08-26 07:32:37 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2006.05.019}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: THEOCHEM}, + Keywords = {Vibrational Frequencies}, + Number = {1}, + Pages = {119--126}, + Title = {Ab Initio Description of the Ground and Excited States of Cyanogen Isomers}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128006002703}, + Volume = {768}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128006002703}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2006.05.019}} + +@article{Luo08, + Author = {Luo, C. and Du, W. N. and Duan, X. M. and Li, Z. S.}, + Date-Added = {2017-08-23 09:34:59 +0000}, + Date-Modified = {2019-10-02 22:38:32 +0200}, + Journal = {Astrophys. J.}, + Pages = {726--730}, + Title = {A Theoretical Study of the Photodissociation Mechanism of Cyanoacetylene in its Lowest Singlet and Triplet Excited States}, + Volume = {687}, + Year = {2008}} + +@article{Job66b, + Author = {V.A. Job and G.W. King}, + Date-Added = {2017-08-23 09:27:52 +0000}, + Date-Modified = {2017-08-23 09:28:35 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(66)90239-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {178--184}, + Title = {The Electronic Spectrum of Cyanoacetylene: Part II. Analysis of the 2300-\AA\ System}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285266902396}, + Volume = {19}, + Year = {1966}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266902396}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(66)90239-6}} + +@article{Job66a, + Author = {V.A. Job and G.W. King}, + Date-Added = {2017-08-23 09:27:14 +0000}, + Date-Modified = {2017-08-23 09:28:48 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(66)90238-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {155--177}, + Title = {The Electronic Spectrum of Cyanoacetylene: Part I. Analysis of the 2600-\AA\ System}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285266902384}, + Volume = {19}, + Year = {1966}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266902384}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(66)90238-4}} + +@article{Aza17b, + Author = {Azarias, Clo{\'e} and Habert, Chlo{\'e} and Budz{\'a}k, {\v S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Date-Added = {2017-08-21 13:21:25 +0000}, + Date-Modified = {2017-08-21 13:21:40 +0000}, + Doi = {10.1021/acs.jpca.7b05222}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.7b05222}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {6122--6134}, + Title = {Calculations of $n \rightarrow \pi^\star$ Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions}, + Url = {http://dx.doi.org/10.1021/acs.jpca.7b05222}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05222}} + +@article{Hoh13, + Author = {Edward G. Hohenstein and Sara I. L. Kokkila and Robert M. Parrish and Todd J. Mart{\'\i}nez}, + Date-Added = {2017-08-21 11:45:52 +0000}, + Date-Modified = {2017-08-21 11:46:05 +0000}, + Doi = {10.1063/1.4795514}, + Eprint = {http://dx.doi.org/10.1063/1.4795514}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124111}, + Title = {Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2}, + Url = {http://dx.doi.org/10.1063/1.4795514}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4795514}} + +@article{Fis72, + Author = {G.B Fish and G.J Cartwright and A.D Walsh and P.A Warsop}, + Date-Added = {2017-08-19 14:19:11 +0000}, + Date-Modified = {2017-08-19 14:34:51 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(72)90119-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {20--32}, + Title = {Rotational Structure in the $^1\Sigma_u^- \leftarrow ^1\Sigma_g^+$ Transition of Cyanogen at 2200 \AA}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285272901191}, + Volume = {41}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285272901191}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(72)90119-1}} + +@article{Men17, + Author = {Mendolicchio, Marco and Penocchio, Emanuele and Licari, Daniele and Tasinato, Nicola and Barone, Vincenzo}, + Date-Added = {2017-08-16 14:10:37 +0000}, + Date-Modified = {2017-08-16 14:10:47 +0000}, + Doi = {10.1021/acs.jctc.7b00279}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.7b00279}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {3060--3075}, + Title = {Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures}, + Url = {http://dx.doi.org/10.1021/acs.jctc.7b00279}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.7b00279}} + +@article{Egi17, + Author = {Egidi, Franco and Williams-Young, David B. and Baiardi, Alberto and Bloino, Julien and Scalmani, Giovanni and Frisch, Michael J. and Li, Xiaosong and Barone, Vincenzo}, + Date-Added = {2017-08-16 14:08:47 +0000}, + Date-Modified = {2017-08-16 14:09:06 +0000}, + Doi = {10.1021/acs.jctc.7b00218}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.7b00218}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2789--2803}, + Title = {Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route}, + Url = {http://dx.doi.org/10.1021/acs.jctc.7b00218}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.7b00218}} + +@article{Art04, + Author = {Artacho, Emilio and Rohlfing, M. and C\^ot\'e, M. and Haynes, P. D. and Needs, R. J. and Molteni, C.}, + Date-Added = {2017-07-25 05:16:43 +0000}, + Date-Modified = {2017-07-25 05:16:46 +0000}, + Doi = {10.1103/PhysRevLett.93.116401}, + Issue = {11}, + Journal = {Phys. Rev. Lett.}, + Month = {Sep}, + Numpages = {4}, + Pages = {116401}, + Publisher = {American Physical Society}, + Title = {Structural Relaxations in Electronically Excited Poly($para$-phenylene)}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.93.116401}, + Volume = {93}, + Year = {2004}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.93.116401}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.93.116401}} + +@article{Ma08, + Author = {Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2017-07-25 05:15:25 +0000}, + Date-Modified = {2017-07-25 05:15:51 +0000}, + Doi = {10.1103/PhysRevB.77.115118}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {4}, + Pages = {115118}, + Publisher = {American Physical Society}, + Title = {Optical Excitation of Deep Defect Levels in Insulators Within Many-Body Perturbation Theory: The $F$ Center in Calcium Fluoride}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.77.115118}, + Volume = {77}, + Year = {2008}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.77.115118}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.77.115118}} + +@article{Ma10b, + Author = {Ma, Yuchen and Rohlfing, Michael and Gali, Adam}, + Date-Added = {2017-07-25 05:14:05 +0000}, + Date-Modified = {2017-07-25 05:14:31 +0000}, + Doi = {10.1103/PhysRevB.81.041204}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {041204}, + Publisher = {American Physical Society}, + Title = {Excited States of the Negatively Charged Nitrogen-Vacancy Color Center in Diamond}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.041204}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.041204}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.041204}} + +@article{Gar01, + Author = {Garc\'{\i}a-Gonz\'alez, P. and Godby, R. W.}, + Date-Added = {2017-07-25 05:09:53 +0000}, + Date-Modified = {2017-07-25 05:10:22 +0000}, + Doi = {10.1103/PhysRevB.63.075112}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {075112}, + Publisher = {American Physical Society}, + Title = {Self-Consistent Calculation of Total Energies of the Electron Gas Using Many-Body Perturbation Theory}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.63.075112}, + Volume = {63}, + Year = {2001}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.63.075112}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.63.075112}} + +@article{Hol99, + Author = {Holm, Bengt}, + Date-Added = {2017-07-25 05:08:22 +0000}, + Date-Modified = {2017-07-25 05:08:27 +0000}, + Doi = {10.1103/PhysRevLett.83.788}, + Issue = {4}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {0}, + Pages = {788--791}, + Publisher = {American Physical Society}, + Title = {Total Energies from $\mathit{GW}$ Calculations}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.788}, + Volume = {83}, + Year = {1999}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.788}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.83.788}} + +@article{Zha95, + Author = {K.Q. Zhang and B. Guo and V. Braun and M. Dulick and P.F. Bernath}, + Date-Added = {2017-07-11 06:17:22 +0000}, + Date-Modified = {2017-07-11 06:17:35 +0000}, + Doi = {http://dx.doi.org/10.1006/jmsp.1995.1058}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {82--93}, + Title = {Infrared Emission Spectroscopy of BF and AlF}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285285710582}, + Volume = {170}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285285710582}, + Bdsk-Url-2 = {http://dx.doi.org/10.1006/jmsp.1995.1058}} + +@article{Vaz09, + Author = {V{\'a}zquez, G. J. and Amero, J. M. and Liebermann, H. P. and Lefebvre-Brion, H.}, + Date-Added = {2017-07-10 09:03:49 +0000}, + Date-Modified = {2017-07-10 09:04:35 +0000}, + Doi = {10.1021/jp902730d}, + Eprint = {http://dx.doi.org/10.1021/jp902730d}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19757842}, + Number = {47}, + Pages = {13395--13401}, + Title = {Potential Energy Curves for the $^1\Sigma^+$ and $^{1,3}\Pi$ States of CO}, + Url = {http://dx.doi.org/10.1021/jp902730d}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp902730d}} + +@book{Hub79, + Address = {Princeton}, + Author = {Huber, K. P. and Herzberg, G.}, + Date-Added = {2017-07-10 08:53:29 +0000}, + Date-Modified = {2017-07-10 08:54:38 +0000}, + Publisher = {Van Nostrand}, + Series = {Molecular Spectra and Molecular Structure}, + Title = {Constants of Diatomic Molecules}, + Volume = {4}, + Year = {1979}} + +@article{Cha92d, + Author = {Lek Chantranupong and K. Bhanuprakash and Michael Honigmann and Gerhard Hirsch and Robert J. Buenker}, + Date-Added = {2017-07-10 08:49:38 +0000}, + Date-Modified = {2017-07-10 08:49:58 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(92)80152-L}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {351--362}, + Title = {A Configuration Interaction Study of the Oscillator Strengths for Various Low-Lying Transitions of the CO Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049280152L}, + Volume = {161}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049280152L}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(92)80152-L}} + +@article{Cha92c, + Author = {Lek Chantranupong and Gerhard Hirsch and K Bhanuprakash and Robert J. Buenker and Mineo Kimura and Michael A. Dillon}, + Date-Added = {2017-07-10 08:45:30 +0000}, + Date-Modified = {2017-07-10 08:46:07 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(92)87142-V}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {183--190}, + Title = {Ab Initio CI Calculation of the Generalized Oscillator Strength for Four Transitions of the CO Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049287142V}, + Volume = {164}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049287142V}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(92)87142-V}} + +@article{He09, + Author = {Rongxing He and Chaoyuan Zhu and Chih-Hao Chin and Sheng Hsien Lin}, + Date-Added = {2017-07-02 10:15:16 +0000}, + Date-Modified = {2017-07-02 10:15:46 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2009.05.043}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {19--24}, + Title = {Ab Initio Studies of Excited Electronic State $S_2$ of Pyrazine and Franck--Condon Simulation of Its Absorption Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Volume = {476}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2009.05.043}} + +@article{Sob93, + Author = {A. L. Sobolewski and C. Woywod and W. Domcke}, + Date-Added = {2017-07-02 09:46:03 +0000}, + Date-Modified = {2019-10-14 14:59:35 +0200}, + Doi = {10.1063/1.464907}, + Eprint = {http://dx.doi.org/10.1063/1.464907}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {5627--5641}, + Title = {Ab Initio Investigation of Potential-Energy Surfaces Involved in the Photophysics of Benzene and Pyrazine}, + Url = {http://dx.doi.org/10.1063/1.464907}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.464907}} + +@article{Ber00b, + Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A. and Vreven, Thom and Soto, Juan}, + Date-Added = {2017-06-28 05:57:39 +0000}, + Date-Modified = {2017-06-28 06:40:02 +0000}, + Doi = {10.1021/jo000856m}, + Eprint = {http://dx.doi.org/10.1021/jo000856m}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {7847--7857}, + Title = {An ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine}, + Url = {http://dx.doi.org/10.1021/jo000856m}, + Volume = {65}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo000856m}} + +@article{Ver80, + Author = {G.J. Verhaart and H.H. Brongersma}, + Date-Added = {2017-06-28 05:04:18 +0000}, + Date-Modified = {2017-06-28 05:05:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {176--180}, + Title = {Triplet $\pi \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ Transitions in Glyoxal and Biacetyl by Low-Energy Electron-Impact Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Volume = {72}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}} + +@article{Aqu03, + Author = {Francesco Aquilante and Vincenzo Barone and Bjorn O. Roos}, + Date-Added = {2017-06-28 04:41:53 +0000}, + Date-Modified = {2017-06-28 04:43:13 +0000}, + Doi = {10.1063/1.1625363}, + Eprint = {http://dx.doi.org/10.1063/1.1625363}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {12323-12334}, + Title = {A Theoretical Investigation of Valence and Rydberg Electronic States of Acrolein}, + Url = {http://dx.doi.org/10.1063/1.1625363}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1625363}} + +@article{Sch95, + Author = {Martin Sch{\"u}tz and J{\"u}rg Hutter and Hans Peter L{\"u}thi}, + Date-Added = {2017-06-09 12:14:47 +0000}, + Date-Modified = {2017-06-09 12:15:54 +0000}, + Doi = {10.1063/1.470332}, + Eprint = {http://dx.doi.org/10.1063/1.470332}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {7048-7057}, + Title = {The Molecular and Electronic Structure of sâ€Tetrazine in the Ground and First Excited State: A Theoretical Investigation}, + Url = {http://dx.doi.org/10.1063/1.470332}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.470332}} + +@misc{mrcc, + Author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.}, + Date-Added = {2017-06-02 12:20:49 +0000}, + Date-Modified = {2018-02-28 19:31:43 +0000}, + Note = {See: www.mrcc.hu.}, + Title = {MRCC, Quantum Chemical Program}, + Year = {2017}} + +@article{Ran17, + Author = {Tonatiuh Rangel and Samia M. Hamed and Fabien Bruneval and Jeffrey B. Neaton}, + Date-Added = {2017-05-21 13:13:58 +0000}, + Date-Modified = {2017-05-21 13:14:31 +0000}, + Doi = {10.1063/1.4983126}, + Eprint = {http://dx.doi.org/10.1063/1.4983126}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194108}, + Title = {An Assessment of Low-Lying Excitation Energies and Triplet Instabilities of Organic Molecules With an Ab Initio Bethe-Salpeter Equation Approach and the Tamm-Dancoff Approximation}, + Url = {http://dx.doi.org/10.1063/1.4983126}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4983126}} + +@article{Fin98, + Abstract = {An extension of the multiconfigurational second-order perturbation approach \{CASPT2\} is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state \{CASPT2\} program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule. }, + Author = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s}, + Date-Added = {2017-05-10 16:33:42 +0000}, + Date-Modified = {2017-06-28 06:38:31 +0000}, + Doi = {https://doi.org/10.1016/S0009-2614(98)00252-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2--4}, + Pages = {299--306}, + Title = {The Multi-State CASPT2 Method}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Volume = {288}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00252-8}} + +@article{Ste17, + Abstract = {Graphitic carbon nitrides form a popular family of materials{,} particularly as photoharvesters in photocatalytic water splitting cells. Recently{,} relatively ordered g-C3N4 and g-C6N9H3 were characterized by X-ray diffraction and their ability to photogenerate excitons was subsequently estimated using density functional theory. In this study{,} the ability of triazine-based g-C3N4 and g-C6N9H3 to photogenerate excitons was studied using self-consistent GW computations followed by solving the Bethe-Salpeter Equation (BSE). In particular{,} monolayers{,} bilayers and 3D-periodic systems were characterized. The predicted optical band gaps are in the order of 1 eV higher than the experimentally measured ones{,} which is explained by a combination of shortcomings in the adopted model{,} small defects in the experimentally obtained structures and the particular nature of the experimental determination of the band gap.}, + Author = {Steinmann, Stephan N. and Melissen, Sigismund T. A. G. and Le Bahers, Tangui and Sautet, Philippe}, + Date-Added = {2017-05-05 10:58:14 +0000}, + Date-Modified = {2017-05-05 10:58:18 +0000}, + Doi = {10.1039/C6TA08939A}, + Issue = {10}, + Journal = {J. Mater. Chem. A}, + Pages = {5115-5122}, + Publisher = {The Royal Society of Chemistry}, + Title = {Challenges in calculating the bandgap of triazine-based carbon nitride structures}, + Url = {http://dx.doi.org/10.1039/C6TA08939A}, + Volume = {5}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6TA08939A}} + +@article{Car16, + Author = {Cardia, R. and Malloci, G. and Rignanese, G.-M. and Blase, X. and Molteni, E. and Cappellini, G.}, + Date-Added = {2017-05-05 10:52:47 +0000}, + Date-Modified = {2017-05-05 10:53:14 +0000}, + Doi = {10.1103/PhysRevB.93.235132}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {8}, + Pages = {235132}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Properties of Hexathiapentacene in the Gas and Crystal Phases}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.235132}} + +@article{Kuw16, + Author = {Kuwahara, Riichi and Noguchi, Yoshifumi and Ohno, Kaoru}, + Date-Added = {2017-05-05 10:49:36 +0000}, + Date-Modified = {2017-05-05 10:51:11 +0000}, + Doi = {10.1103/PhysRevB.94.121116}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {5}, + Pages = {121116}, + Publisher = {American Physical Society}, + Title = {$GW \Gamma$ Bethe-Salpeter Equation Approach for Photoabsorption Spectra: Importance of Self-Consistent $GW \Gamma$ Calculations in Small Atomic Systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.121116}} + +@article{Are06, + Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan}, + Date-Added = {2017-05-03 10:08:46 +0000}, + Date-Modified = {2017-05-10 17:42:46 +0000}, + Doi = {10.1021/jo051897r}, + Eprint = {http://dx.doi.org/10.1021/jo051897r}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {983--991}, + Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, + Url = {http://dx.doi.org/10.1021/jo051897r}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}} + +@article{Pao84, + Author = {S. Paone and D.C. Moule and A.E. Bruno and R.P. Steer}, + Date-Added = {2017-05-03 07:30:06 +0000}, + Date-Modified = {2017-05-10 17:44:16 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {1--11}, + Title = {Vibronic Analyses of the Rydberg and Lower Intravalence Electronic Transitions in Thioacetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Volume = {107}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}} + +@article{Lac00, + Author = {S. Lacombe and M. Loudet and A. Dargelos and J.M. Camou}, + Date-Added = {2017-05-02 16:52:04 +0000}, + Date-Modified = {2017-05-02 16:52:53 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(00)00177-4}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--12}, + Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Volume = {258}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}} + +@article{Sza11, + Abstract = {Theoretical study of the absorption spectrum of trans-azomethane (AZM) was presented. Coupled-Cluster type methods (EOMEE-CCSD, CC3), ADC(2) as well as TDDFT/B3LYP calculations with different basis sets were used to obtain the vertical excitation energies and transition moments. The absorption spectrum was simulated by the Linear Vibronic Coupling method by K{\"o}ppel et al. [Adv. Chem. Phys. 57 (1984) 59] and by semi-classical procedure. Our investigations show that complicated vibronic spectra such as the one of \{AZM\} can be well simulated and analyzed by these theoretical techniques. }, + Author = {P{\'e}ter G. Szalay and Adelia J.A. Aquino and Mario Barbatti and Hans Lischka}, + Date-Added = {2017-05-02 16:18:40 +0000}, + Date-Modified = {2017-05-03 05:01:14 +0000}, + Doi = {https://doi.org/10.1016/j.chemphys.2010.08.013}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {LVC}, + Number = {1--3}, + Pages = {9--16}, + Title = {Theoretical Study of the Excitation Spectrum of Azomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Volume = {380}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2010.08.013}} + +@article{Aut14a, + Author = {Autschbach, Jochen and Srebro, Monika}, + Date-Added = {2017-05-02 14:31:48 +0000}, + Date-Modified = {2019-05-02 16:09:43 +0200}, + Doi = {10.1021/ar500171t}, + Eprint = {http://dx.doi.org/10.1021/ar500171t}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {2592--2602}, + Title = {Delocalization Error and ``Functional Tuning'' in Kohn--Sham Calculations of Molecular Properties}, + Url = {http://dx.doi.org/10.1021/ar500171t}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500171t}} + +@article{Zob17, + Abstract = {Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies{,} an empirical correction applied to the zeroth-order Hamiltonian{,} called the IPEA shift{,} was introduced in 2004. The errors were attributed to an unbalanced description of open-shell versus closed-shell electronic states and is believed to also lead to an underestimation of excitation energies. Here we show that the use of the IPEA shift is not justified and the IPEA should not be used to calculate excited states{,} at least for organic chromophores. This conclusion is the result of three extensive analyses. Firstly{,} we survey the literature for excitation energies of organic molecules that have been calculated with the unmodified CASPT2 method. We find that the excitation energies of 356 reference values are negligibly underestimated by 0.02 eV. This value is an order of magnitude smaller than the expected error based on the calculation of dissociation energies. Secondly{,} we perform benchmark full configuration interaction calculations on 137 states of 13 di- and triatomic molecules and compare the results with CASPT2. Also in this case{,} the excited states are underestimated by only 0.05 eV. Finally{,} we perform CASPT2 calculations with different IPEA shift values on 309 excited states of 28 organic small and medium-sized organic chromophores. We demonstrate that the size of the IPEA correction scales with the amount of dynamical correlation energy (and thus with the size of the system){,} and gets immoderate already for the molecules considered here{,} leading to an overestimation of the excitation energies. It is also found that the IPEA correction strongly depends on the size of the basis set. The dependency on both the size of the system and of the basis set{,} contradicts the idea of a universal IPEA shift which is able to compensate for systematic CASPT2 errors in the calculation of excited states.}, + Author = {Zobel, J. Patrick and Nogueira, Juan J. and Gonzalez, Leticia}, + Date-Added = {2017-04-26 12:35:39 +0000}, + Date-Modified = {2017-04-26 13:20:30 +0000}, + Doi = {10.1039/C6SC03759C}, + Issue = {2}, + Journal = {Chem. Sci.}, + Pages = {1482--1499}, + Publisher = {The Royal Society of Chemistry}, + Title = {The IPEA Dilemma in CASPT2}, + Url = {http://dx.doi.org/10.1039/C6SC03759C}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6SC03759C}} + +@article{Tom17, + Author = {Di Tommaso, Stefania and Bousquet, Diane and Moulin, Delphine and Baltenneck, Fr{\'e}d{\'e}ric and Riva, Priscilla and David, Herv{\'e} and Fadli, Aziz and Gomar, J{\'e}r{\^o}me and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2017-04-26 12:26:57 +0000}, + Date-Modified = {2017-04-26 13:08:09 +0000}, + Doi = {10.1002/jcc.24774}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {vibronic coupling, spectral prediction, colorimetric parameters, time-dependent density functional theory, rigid dyes}, + Number = {13}, + Pages = {998--1004}, + Title = {Theoretical Approaches for Predicting the Color of Rigid Dyes in Solution}, + Url = {http://dx.doi.org/10.1002/jcc.24774}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24774}} + +@article{Zia17, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2017-04-24 15:20:09 +0000}, + Date-Modified = {2017-04-24 15:20:12 +0000}, + Doi = {10.1002/cphc.201601244}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge-transfer phenomena, complexes, computational chemistry, quantum many-body perturbation theory, time-dependent density functional theory}, + Number = {6}, + Pages = {579--583}, + Title = {Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor--Acceptor Hybrid PBI--Macrocycle Complex}, + Url = {http://dx.doi.org/10.1002/cphc.201601244}, + Volume = {18}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201601244}} + +@article{Bru16b, + Author = {Fabien Bruneval and Tonatiuh Rangel and Samia M. Hamed and Meiyue Shao and Chao Yang and Jeffrey B. Neaton}, + Date-Added = {2017-04-24 15:16:13 +0000}, + Date-Modified = {2017-04-24 15:16:45 +0000}, + Doi = {http://doi.org/10.1016/j.cpc.2016.06.019}, + Issn = {0010-4655}, + Journal = {Comput. Phys. Commun.}, + Keywords = {Bethe--Salpeter equation}, + Pages = {149--161}, + Title = {Molgw 1: Many-Body Perturbation Theory Software for Atoms, Molecules, and Clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Volume = {208}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Bdsk-Url-2 = {http://doi.org/10.1016/j.cpc.2016.06.019}} + +@article{Hir17, + Author = {Daichi Hirose and Yoshifumi Noguchi and Osamu Sugino}, + Date-Added = {2017-04-24 15:14:09 +0000}, + Date-Modified = {2017-04-24 15:14:17 +0000}, + Doi = {10.1063/1.4974320}, + Eprint = {http://dx.doi.org/10.1063/1.4974320}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044303}, + Title = {Quantitative characterization of exciton from GW+Bethe-Salpeter calculation}, + Url = {http://dx.doi.org/10.1063/1.4974320}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4974320}} + +@article{Jac17b, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2017-04-24 15:08:06 +0000}, + Date-Modified = {2017-11-28 13:18:51 +0000}, + Doi = {10.1021/acs.jpclett.7b00381}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Journal = {J. Phys. Chem. Lett.}, + Number = {7}, + Pages = {1524--1529}, + Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}} + +@article{Esc17, + Author = {Escudero, Daniel and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2017-04-24 14:51:17 +0000}, + Date-Modified = {2017-05-02 14:32:28 +0000}, + Doi = {10.1021/acs.jpclett.7b00015}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Journal = {J. Phys. Chem. Lett.}, + Number = {5}, + Pages = {936--940}, + Title = {Modeling the Photochrome--TiO2 Interface with Bethe--Salpeter and Time-Dependent Density Functional Theory Methods}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}} + +@article{Hod16, + Author = {Hodecker, Manuel and Biczysko, Malgorzata and Dreuw, Andreas and Barone, Vincenzo}, + Date-Added = {2017-03-30 13:14:42 +0000}, + Date-Modified = {2017-03-30 13:14:57 +0000}, + Doi = {10.1021/acs.jctc.6b00121}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2820--2833}, + Title = {Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00121}} + +@article{Yam94d, + Author = {Yamamoto, Naoko and Bernardi, Fernando and Bottoni, Andrea and Olivucci, Massimo and Robb, Michael A. and Wilsey, Sarah}, + Date-Added = {2017-03-21 14:02:49 +0000}, + Date-Modified = {2017-03-21 14:03:02 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064--2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@unpublished{zzz-bench-1, + Date-Added = {2017-03-21 13:56:55 +0000}, + Date-Modified = {2017-03-21 13:59:43 +0000}, + Note = {Indeed, CASPT2(12e,15o)/\emph{aug}-cc-pVTZ calculations deliver a double bond length of 1.867 \AA, whereas unfreezing all core electrons only lengthens this bond by 0.002 \AA. Likewise, going from \emph{aug}-cc-pVTZ to \emph{aug}-cc-pVQZ with EOM-CCSD does only reduces the C=Se bond length by -0.004 \AA\ only.}} + +@article{Oru16, + Author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej}, + Date-Added = {2017-03-20 12:56:47 +0000}, + Date-Modified = {2017-11-02 18:17:57 +0000}, + Doi = {10.1080/00268976.2016.1235736}, + Eprint = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Journal = {Mol. Phys.}, + Number = {23}, + Pages = {3448-3463}, + Title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules}, + Url = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}} + +@misc{zzz-boi-1, + Date-Added = {2017-03-20 12:20:20 +0000}, + Date-Modified = {2017-03-20 12:20:20 +0000}, + Note = {Incidently, another paper published almost simulatenously also coined the name BOIMPY for completely different structures. \cite{Lee16} We will not discuss these other structures herein.}} + +@article{Pan13, + Author = {Panda, Aditya N. and Plasser, Felix and Aquino, Adelia J. A. and Burghardt, Irene and Lischka, Hans}, + Date-Added = {2017-03-20 12:01:57 +0000}, + Date-Modified = {2017-03-20 12:02:10 +0000}, + Doi = {10.1021/jp400372t}, + Eprint = {http://dx.doi.org/10.1021/jp400372t}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2181-2189}, + Title = {Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations}, + Url = {http://dx.doi.org/10.1021/jp400372t}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400372t}} + +@article{Inn70, + Author = {K.K. Innes and W.C. Tincher and Earl F. Pearson}, + Date-Added = {2017-03-02 15:26:22 +0000}, + Date-Modified = {2017-03-02 15:28:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--140}, + Title = {The $\tilde{a} \leftarrow \tilde{X}^1 A_1$ and $\tilde{A}^1 B_1 \leftarrow \tilde{X}^2 A_1$ Electronic Transitions of Pyridazine-$d_0$, -$d_2$, and -$d_4$ Vapors}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Volume = {36}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}} + +@article{Pal91, + Author = {Michael H. Palmer and Isobel C. Walker}, + Date-Added = {2017-03-02 15:04:26 +0000}, + Date-Modified = {2017-03-02 15:04:46 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {187--200}, + Title = {The Electronic States of the Azines. v. Pyridazine, Studied by VUV Absorption, Near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Volume = {157}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}} + +@article{Wib92, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Foresman, James B. and Chupka, William A.}, + Date-Added = {2017-03-02 14:46:11 +0000}, + Date-Modified = {2017-03-02 14:46:37 +0000}, + Doi = {10.1021/j100205a032}, + Eprint = {http://dx.doi.org/10.1021/j100205a032}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10756--10768}, + Title = {Electronically Excited States of Ethylene}, + Url = {http://dx.doi.org/10.1021/j100205a032}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100205a032}} + +@article{Wal91, + Author = {Isobel C. Walker and Michael H. Palmer}, + Date-Added = {2017-03-02 14:38:35 +0000}, + Date-Modified = {2017-03-02 14:40:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {169--187}, + Title = {The Electronic States of the Azines. IV. Pyrazine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Volume = {153}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}} + +@article{Web99, + Author = {Weber, Peter and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:35:39 +0000}, + Date-Modified = {2017-03-02 14:35:51 +0000}, + Doi = {10.1021/jp991403s}, + Eprint = {http://dx.doi.org/10.1021/jp991403s}, + Journal = {J. Phys. Chem. A}, + Number = {48}, + Pages = {9821--9829}, + Title = {Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine}, + Url = {http://dx.doi.org/10.1021/jp991403s}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp991403s}} + +@article{Yam77, + Author = {Iwao Yamazaki and Hiroaki Baba}, + Date-Added = {2017-03-02 14:28:20 +0000}, + Date-Modified = {2017-03-02 14:28:43 +0000}, + Doi = {10.1063/1.433862}, + Eprint = {http://dx.doi.org/10.1063/1.433862}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5826--5827}, + Title = {Observation of Fluorescence of Pyridine in the Vapor Phase}, + Url = {http://dx.doi.org/10.1063/1.433862}, + Volume = {66}, + Year = {1977}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.433862}} + +@article{Wal90, + Author = {Isobel C. Walker and Michael H. Palmer and Andrew Hopkirk}, + Date-Added = {2017-03-02 14:21:29 +0000}, + Date-Modified = {2017-03-02 14:21:50 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {365--378}, + Title = {The Electronic States of the Azines. II. Pyridine, Studied by VUV Absorption, Near-Threshold Electron Energy Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}} + +@article{Cai00b, + Author = {Cai, Zheng-Li and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:18:27 +0000}, + Date-Modified = {2017-03-02 14:28:52 +0000}, + Doi = {10.1021/jp000962s}, + Eprint = {http://dx.doi.org/10.1021/jp000962s}, + Journal = {J. Phys. Chem. A}, + Number = {36}, + Pages = {8389--8408}, + Title = {The Low-Lying Excited States of Pyridine}, + Url = {http://dx.doi.org/10.1021/jp000962s}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp000962s}} + +@article{Fer10b, + Abstract = {The electronic state spectroscopy of pyrimidine C4H4N2 has been investigated using both high resolution VUV photoabsorption in the energy range 3.7 to 10.8 eV (335 to 115 nm) and lower resolution electron energy loss in the range 2 to 15 eV. The low energy absorption band{,} assigned to the ([small pi]*) ? 7b2(nN) (11B1 ? 11A1) transition{,} at 3.85(4) eV and the vibrational progressions superimposed upon it have been observed for the first time{,} due to the availability of a high-resolution photon beam (0.075 nm){,} corresponding to 3 meV at the midpoint of the energy range studied. Vibronic coupling has been shown to play an important role dictating the nature of the observed excited states{,} especially for the lowest 1B1 state. The 21B1 state is proposed to have its origin at 7.026 eV according to the vibrational excitation reported in this energy region (7.8-8.4 eV). New experimental evidence of 41A1 state with a maximum cross section at 8.800 eV is supported by previous ab initio quantum chemical calculations. Rydberg series have been assigned converging to the three lowest ionisation energy limits{,} 9.32 eV (2B2){,} 10.41 eV (2B1) and 11.1 eV (2A1 + 2A2) with new members reported for the first time and classified according to the magnitude of the quantum defects ([small delta]). Additionally{,} the absolute differential cross section for inelastic electron scattering has been measured for the most intense band from 6.9 to 7.8 eV assigned to 1[small pi][small pi]* (31A1 + 21B2).}, + Author = {da Silva, F. Ferreira and Almeida, D. and Martins, G. and Milosavljevic, A. R. and Marinkovic, B. P. and Hoffmann, S. V. and Mason, N. J. and Nunes, Y. and Garcia, G. and Limao-Vieira, P.}, + Date-Added = {2017-03-02 14:13:30 +0000}, + Date-Modified = {2017-03-02 14:14:02 +0000}, + Doi = {10.1039/B927412J}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6717--6731}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Electronic States of Pyrimidine Studied by VUV Photoabsorption and Electron Energy-Loss Spectroscopy}, + Url = {http://dx.doi.org/10.1039/B927412J}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B927412J}} + +@article{Pal96, + Author = {Michael H. Palmer and Hamish McNab and David Reed and Anne Pollacchi and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2017-03-02 14:07:57 +0000}, + Date-Modified = {2017-03-02 14:08:19 +0000}, + Doi = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {191--211}, + Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Inn88, + Author = {K.K. Innes and I.G. Ross and William R. Moomaw}, + Date-Added = {2017-03-02 14:03:26 +0000}, + Date-Modified = {2017-03-02 14:03:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {492--544}, + Title = {Electronic States of Azabenzenes and Azanaphthalenes: A Revised and Extended Critical Review}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Volume = {132}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}} + +@article{Wib93b, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Ellison, G. Barney and Foresman, James B.}, + Date-Added = {2017-03-02 13:53:44 +0000}, + Date-Modified = {2017-03-02 13:54:01 +0000}, + Doi = {10.1021/j100153a028}, + Eprint = {http://dx.doi.org/10.1021/j100153a028}, + Journal = {J. Phys. Chem.}, + Number = {51}, + Pages = {13586--13597}, + Title = {Butadiene. 3. Charge distribution in electronically excited states}, + Url = {http://dx.doi.org/10.1021/j100153a028}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100153a028}} + +@article{Fel14, + Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson}, + Date-Added = {2017-03-02 13:44:01 +0000}, + Date-Modified = {2017-03-02 13:44:21 +0000}, + Doi = {10.1063/1.4894482}, + Eprint = {http://dx.doi.org/10.1063/1.4894482}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104302}, + Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, + Url = {http://dx.doi.org/10.1063/1.4894482}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}} + +@article{Hir91, + Author = {Atsunari Hiraya and Kosuke Shobatake}, + Date-Added = {2017-03-02 13:30:50 +0000}, + Date-Modified = {2017-03-02 13:31:12 +0000}, + Doi = {10.1063/1.460155}, + Eprint = {http://dx.doi.org/10.1063/1.460155}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7700-7706}, + Title = {Direct Absorption Spectra of Jet-Cooled Benzene in 130--260 Nm}, + Url = {http://dx.doi.org/10.1063/1.460155}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460155}} + +@article{Fli76, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2017-03-02 13:18:51 +0000}, + Date-Modified = {2017-03-02 13:23:40 +0000}, + Doi = {10.1063/1.432397}, + Eprint = {http://dx.doi.org/10.1063/1.432397}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1315--1321}, + Title = {Electron Impact Investigation of Electronic Excitations in Furan, Thiophene, and Pyrrole}, + Url = {http://dx.doi.org/10.1063/1.432397}, + Volume = {64}, + Year = {1976}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.432397}} + +@article{Hue72, + Author = {R.H. Huebner and S.R. Meilczarek and C.E. Kuyatt}, + Date-Added = {2017-03-02 13:15:16 +0000}, + Date-Modified = {2017-03-02 13:23:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {464--469}, + Title = {Electron Energy-Loss Spectroscopy of Naphthalene Vapor}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Volume = {16}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}} + +@article{Leo84b, + Author = {D. G. Leopold and R. D. Pendley and J. L. Roebber and R. J. Hemley and V. Vaida}, + Date-Added = {2017-03-02 13:10:48 +0000}, + Date-Modified = {2017-03-02 13:48:06 +0000}, + Doi = {10.1063/1.447453}, + Eprint = {http://dx.doi.org/10.1063/1.447453}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4218--4229}, + Title = {Direct Absorption Spectroscopy of Jet-Cooled Polyenes. II. The 1 $^1B^+_u \leftarrow 1  ^1A_g^-$ Transitions of Butadienes and Hexatrienes}, + Url = {http://dx.doi.org/10.1063/1.447453}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.447453}} + +@incollection{Rob85, + Author = {Melvin B. Robin}, + Booktitle = {Higher Excited States of Polyatomic Molecules}, + Date-Added = {2017-03-02 10:34:13 +0000}, + Date-Modified = {2017-03-02 14:52:39 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Pages = {253--278}, + Publisher = {Academic Press}, + Title = {\{Chapter\} \{XII\} - Aldehydes and Ketones}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Had93, + Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.}, + Date-Added = {2017-03-02 10:31:37 +0000}, + Date-Modified = {2018-03-21 10:12:57 +0000}, + Doi = {10.1021/j100119a010}, + Eprint = {http://dx.doi.org/10.1021/j100119a010}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {4293--4312}, + Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde}, + Url = {http://dx.doi.org/10.1021/j100119a010}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}} + +@article{Mot05, + Author = {R. Mota and R. Parafita and A. Giuliani and M.-J. Hubin-Franskin and J.M.C. Louren{\c c}o and G. Garcia and S.V. Hoffmann and N.J. Mason and P.A. Ribeiro and M. Raposo and P. Lim{\~a}o-Vieira}, + Date-Added = {2017-03-02 10:09:38 +0000}, + Date-Modified = {2017-03-02 13:28:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {152--159}, + Title = {Water VUV Electronic State Spectroscopy by Synchrotron Radiation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Volume = {416}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}} + +@article{Chu75, + Author = {A. Chutjian and R. I. Hall and S. Trajmar}, + Date-Added = {2017-03-02 10:07:33 +0000}, + Date-Modified = {2018-03-27 06:51:53 +0000}, + Doi = {10.1063/1.431370}, + Eprint = {http://dx.doi.org/10.1063/1.431370}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {892--898}, + Title = {Electron-Impact Excitation of H$_2$O and D$_2$O at Various Scattering Angles and Impact Energies in the Energy-Loss Range 4.2--12 eV}, + Url = {http://dx.doi.org/10.1063/1.431370}, + Volume = {63}, + Year = {1975}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.431370}} + +@article{Dru10, + Author = {Druzhinin, Sergey I. and Mayer, Peter and Stalke, Dietmar and von B{\"u}low, Rixa and Noltemeyer, Mathias and Zachariasse, Klaas A.}, + Date-Added = {2017-03-02 10:01:02 +0000}, + Date-Modified = {2017-03-02 13:27:46 +0000}, + Doi = {10.1021/ja101336n}, + Eprint = {http://dx.doi.org/10.1021/ja101336n}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7730--7744}, + Title = {Intramolecular Charge Transfer With 1-Tert-Butyl-6-Cyano-1,2,3,4-Tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures With Calculations}, + Url = {http://dx.doi.org/10.1021/ja101336n}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja101336n}} + +@article{Han72, + Author = {Hanazaki, Ichiro}, + Date-Added = {2017-03-02 09:56:42 +0000}, + Date-Modified = {2017-03-02 13:26:55 +0000}, + Doi = {10.1021/j100658a012}, + Eprint = {http://dx.doi.org/10.1021/j100658a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {1982--1989}, + Title = {Vapor-Phase Electron Donor-Acceptor Complexes of Tetracyanoethylene and of Sulfur Dioxide}, + Url = {http://dx.doi.org/10.1021/j100658a012}, + Volume = {76}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100658a012}} + +@article{Cot15, + Author = {Coto, Pedro B. and Sharifzadeh, Sahar and Neaton, Jeffrey B. and Thoss, Michael}, + Date-Added = {2017-03-02 08:49:48 +0000}, + Date-Modified = {2017-03-06 09:05:54 +0000}, + Doi = {10.1021/ct500510k}, + Eprint = {http://dx.doi.org/10.1021/ct500510k}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {147--156}, + Title = {Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission}, + Url = {http://dx.doi.org/10.1021/ct500510k}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500510k}} + +@article{Tia06, + Author = {Tiago, Murilo L. and Chelikowsky, James R.}, + Date-Added = {2017-03-02 08:45:15 +0000}, + Date-Modified = {2017-03-02 08:51:42 +0000}, + Doi = {10.1103/PhysRevB.73.205334}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {19}, + Pages = {205334}, + Publisher = {American Physical Society}, + Title = {Optical Excitations in Organic Molecules, Clusters, and Defects Studied by First-Principles Green's Function Methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Volume = {73}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.73.205334}} + +@article{Aqu07, + Author = {Francesco Aquilante and Thomas Bondo Pedersen and Roland Lindh}, + Date-Added = {2017-02-28 10:04:44 +0000}, + Date-Modified = {2017-04-26 13:21:25 +0000}, + Doi = {10.1063/1.2736701}, + Eprint = {http://dx.doi.org/10.1063/1.2736701}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194106}, + Title = {Low-Cost Evaluation of the Exchange Fock Matrix From Cholesky and Density Fitting Representations of the Electron Repulsion Integrals}, + Url = {http://dx.doi.org/10.1063/1.2736701}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2736701}} + +@article{Van13, + Author = {Vancoillie, Steven and Delcey, Micka{\"e}l G. and Lindh, Roland and Vysotskiy, Victor and Malmqvist, Per-{\AA}ke and Veryazov, Valera}, + Date-Added = {2017-02-28 10:02:24 +0000}, + Date-Modified = {2017-04-26 13:20:45 +0000}, + Doi = {10.1002/jcc.23342}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {parallellization, CASPT2, multiconfigurational perturbation theory, high performance computing}, + Number = {22}, + Pages = {1937--1948}, + Title = {Parallelization of a Multiconfigurational Perturbation Theory}, + Url = {http://dx.doi.org/10.1002/jcc.23342}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23342}} + +@article{Aqu16, + Author = {Aquilante, Francesco and Autschbach, Jochen and Carlson, Rebecca K. and Chibotaru, Liviu F. and Delcey, Micka{\"e}l G. and De Vico, Luca and Fdez. Galv{\'a}n, Ignacio and Ferr{\'e}, Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E. and Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and Malmqvist, Per {\AA}ke and M{\"u}ller, Thomas and Nenov, Artur and Olivucci, Massimo and Pedersen, Thomas Bondo and Peng, Daoling and Plasser, Felix and Pritchard, Ben and Reiher, Markus and Rivalta, Ivan and Schapiro, Igor and Segarra-Mart{\'\i}, Javier and Stenrup, Michael and Truhlar, Donald G. and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Vysotskiy, Victor P. and Weingart, Oliver and Zapata, Felipe and Lindh, Roland}, + Date-Added = {2017-02-28 10:01:41 +0000}, + Date-Modified = {2017-04-26 13:21:03 +0000}, + Doi = {10.1002/jcc.24221}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electron correlation, gradients, molecular dynamics, parallelization, relativistic}, + Number = {5}, + Pages = {506--541}, + Title = {Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table}, + Url = {http://dx.doi.org/10.1002/jcc.24221}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24221}} + +@article{And90, + Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.}, + Date-Added = {2017-02-28 09:59:03 +0000}, + Date-Modified = {2017-04-26 13:14:04 +0000}, + Doi = {10.1021/j100377a012}, + Eprint = {http://dx.doi.org/10.1021/j100377a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {5483--5488}, + Title = {Second-Order Perturbation Theory With a CASSCF Reference Function}, + Url = {http://dx.doi.org/10.1021/j100377a012}, + Volume = {94}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}} + +@article{Chr96b, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2017-02-27 09:30:42 +0000}, + Date-Modified = {2017-04-26 13:13:35 +0000}, + Doi = {10.1063/1.472007}, + Eprint = {http://dx.doi.org/10.1063/1.472007}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1451--1459}, + Title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, + Url = {http://dx.doi.org/10.1063/1.472007}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}} + +@article{San11d, + Author = {Davide Sangalli and Pina Romaniello and Giovanni Onida and Andrea Marini}, + Date-Added = {2017-02-15 14:58:31 +0000}, + Date-Modified = {2017-02-15 14:58:57 +0000}, + Doi = {10.1063/1.3518705}, + Eprint = {http://dx.doi.org/10.1063/1.3518705}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034115}, + Title = {Double excitations in correlated systems: A many--body approach}, + Url = {http://dx.doi.org/10.1063/1.3518705}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3518705}} + +@article{Jac17a, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, + Date-Added = {2017-02-06 16:55:16 +0000}, + Date-Modified = {2017-02-15 17:21:16 +0000}, + Doi = {10.1021/acs.jctc.6b01169}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {767--783}, + Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01169}} + +@article{Kne16, + Author = {Knecht, Stefan and Keller, Sebastian and Autschbach, Jochen and Reiher, Markus}, + Date-Added = {2017-02-02 13:42:19 +0000}, + Date-Modified = {2017-02-02 13:42:32 +0000}, + Doi = {10.1021/acs.jctc.6b00889}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5881--5894}, + Title = {A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00889}} + +@article{Ren16, + Author = {Ren, Jiajun and Yi, Yuanping and Shuai, Zhigang}, + Date-Added = {2017-02-02 13:41:59 +0000}, + Date-Modified = {2017-02-02 13:42:16 +0000}, + Doi = {10.1021/acs.jctc.6b00696}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4871--4878}, + Title = {Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00696}} + +@article{Hoy16, + Author = {Hoyer, Chad E. and Ghosh, Soumen and Truhlar, Donald G. and Gagliardi, Laura}, + Date-Added = {2017-02-02 09:38:40 +0000}, + Date-Modified = {2017-02-02 09:38:54 +0000}, + Doi = {10.1021/acs.jpclett.5b02773}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {586-591}, + Title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}} + +@article{Ste81, + Author = {Steer, R. P.}, + Date-Added = {2017-01-24 19:53:51 +0000}, + Date-Modified = {2017-06-02 12:37:30 +0000}, + Doi = {10.1007/BF03052411}, + Issn = {0162-7546}, + Journal = {Rev. Chem. Interm.}, + Number = {1}, + Pages = {1--41}, + Title = {Structure and Decay Dynamics of Electronic Excited States of Thiocarbonyl Compounds}, + Url = {http://dx.doi.org/10.1007/BF03052411}, + Volume = {4}, + Year = {1981}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF03052411}} + +@article{Pea13, + Author = {Peach, M. J. G. and Warner, N. and Tozer, D. J.}, + Date-Added = {2017-01-20 10:08:46 +0000}, + Date-Modified = {2017-01-20 10:14:37 +0000}, + Journal = {Mol. Phys.}, + Pages = {1271--1274}, + Title = {On the Triplet Instability in TDDFT}, + Volume = {111}, + Year = {2013}} + +@article{Aza17, + Author = {Azarias, C. and Duchemin, I. and Blase, X. and Jacquemin, D.}, + Date-Added = {2017-01-18 05:36:18 +0000}, + Date-Modified = {2017-01-18 14:55:21 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {034301}, + Title = {Bethe-Salpeter Study of Cationic Dyes: Comparisons with ADC(2) and TD-DFT}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Kra16, + Author = {Krause, Katharina and Klopper, Wim}, + Date-Added = {2017-01-18 04:42:49 +0000}, + Date-Modified = {2017-05-02 14:32:48 +0000}, + Doi = {10.1002/jcc.24688}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe--Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, + Number = {6}, + Pages = {383--388}, + Title = {Implementation of the Bethe-Salpeter Equation in the TURBOMOLE Program}, + Url = {http://dx.doi.org/10.1002/jcc.24688}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24688}} + +@article{Hun16, + Author = {Hung, Linda and da Jornada, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and \"O\ifmmode \breve{g}\else \u{g}\fi{}\"ut, Serdar}, + Date-Added = {2017-01-18 04:00:45 +0000}, + Date-Modified = {2017-01-18 04:00:58 +0000}, + Doi = {10.1103/PhysRevB.94.085125}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {13}, + Pages = {085125}, + Publisher = {American Physical Society}, + Title = {Excitation Spectra of Aromatic Molecules Within a Real-Space $GW$-BSE Formalism: Role of Self-Consistency and Vertex Corrections}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Volume = {94}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.085125}} + +@article{San15, + Author = {Sander, Tobias and Maggio, Emanuele and Kresse, Georg}, + Date-Added = {2017-01-18 03:52:52 +0000}, + Date-Modified = {2017-01-18 03:53:07 +0000}, + Doi = {10.1103/PhysRevB.92.045209}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {14}, + Pages = {045209}, + Publisher = {American Physical Society}, + Title = {Beyond the Tamm-Dancoff Approximation for Extended Systems Using Exact Diagonalization}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.92.045209}} + +@article{Len16, + Abstract = {Acene is a type of important organic semiconductor which has promising applications in various optoelectronic devices. The fission of a singlet to triplet in it has been expected to elevate the quantum efficiency of organic solar cells. However{,} the quantum efficiency is still very low and the fission process is still under debate. Controversies also exist on the energies of the singlet and triplet states in acene. Using the many-body Green{'}s function theory{,} which includes the GW method and Bethe-Salpeter equation (BSE){,} we compared the electronic excited states of several kinds of acene molecules (naphthalene to pentacene) at geometries optimized by different approaches. The energies of both the singlet and triplet depend strongly on the geometries of the molecules and their stacking. The non-negligible contribution from the resonant and anti-resonant transition coupling can cause large errors of the Tamm-Dancoff approximation{,} and the full BSE is required to get accurate results which are consistent with experiments. We found that accurate ionization energies and exciton energies can only be obtained when the geometries optimized by the Hartree-Fock approach are used. Singlet fission may be realized in isolated molecules{,} clusters{,} and surfaces{,} but it is hard in perfect pentacene crystals energetically. We provide a methodology for future research on acene-based solar cells and other optoelectronic devices.}, + Author = {Leng, Xia and Feng, Jin and Chen, Tingwei and Liu, Chengbu and Ma, Yuchen}, + Date-Added = {2017-01-18 03:51:10 +0000}, + Date-Modified = {2017-03-06 09:06:18 +0000}, + Doi = {10.1039/C6CP05902C}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {30777-30784}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical Properties of Acene Molecules and Pentacene Crystal From the Many-Body Green{'}s Function Method}, + Url = {http://dx.doi.org/10.1039/C6CP05902C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05902C}} + +@article{Ran16, + Author = {Rangel, Tonatiuh and Berland, Kristian and Sharifzadeh, Sahar and Brown-Altvater, Florian and Lee, Kyuho and Hyldgaard, Per and Kronik, Leeor and Neaton, Jeffrey B.}, + Date-Added = {2017-01-18 03:46:30 +0000}, + Date-Modified = {2017-01-18 03:48:15 +0000}, + Doi = {10.1103/PhysRevB.93.115206}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {16}, + Pages = {115206}, + Publisher = {American Physical Society}, + Title = {Structural and Excited-State Properties of Oligoacene Crystals From First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.115206}} + +@article{Gru09, + Author = {Gr{\"u}ning, Myrta and Marini, Andrea and Gonze, Xavier}, + Date-Added = {2017-01-18 03:34:17 +0000}, + Date-Modified = {2017-01-18 15:10:24 +0000}, + Doi = {10.1021/nl803717g}, + Eprint = {http://dx.doi.org/10.1021/nl803717g}, + Journal = {Nano Lett.}, + Number = {8}, + Pages = {2820--2824}, + Title = {Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm--Dancoff Approximation}, + Url = {http://dx.doi.org/10.1021/nl803717g}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/nl803717g}} + +@article{Sim88, + Author = {B. Simard and R. P. Steer and R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 20:26:23 +0000}, + Date-Modified = {2017-06-04 18:17:22 +0000}, + Doi = {10.1139/v88-062}, + Eprint = {http://dx.doi.org/10.1139/v88-062}, + Journal = {Can. J. Chem.}, + Number = {3}, + Pages = {359--366}, + Title = {Vibrational Analysis of the Low Resolution $\tilde{a} \leftarrow \tilde{X}$ Absorption Spectra of BrClCS and Br$_2$CS}, + Url = {http://dx.doi.org/10.1139/v88-062}, + Volume = {66}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v88-062}} + +@article{Sim87, + Abstract = {{\~A}-X̃ room temperature and jet-cooled fluorescence excitation spectra of BrClCS and Br2CS have been recorded. Vibrational analyses place the electronic origins of BrClCS and Br2CS at 18 363 and 17 992 cm--1, respectively. In both molecules, all six {\~A} state vibrational frequencies have been obtained. In addition, some ground state vibrational frequencies of BrClCS have been reevaluated. The excited molecules exhibit nonplanar structures in their {\~A} states. By fitting quadratic-Gaussian and quartic-quadratic double-minimum potentials to the observed levels of the {\~A} state out-of-plane manifolds, the equilibrium out-of-plane angles and barrier heights opposing molecular inversion have been estimated to be 26 $\pm$ 1$\,^{\circ}$ and 538 $\pm$ 5 cm--1 for BrClCS and 19 $\pm$ 1$\,^{\circ}$ and 465 $\pm$ 30 cm--1 for Br2CS. Comparisons with other tetraatomic thiocarbonyls support the given assignments. }, + Author = {B Simard and P.A Hackett and R.P Steer}, + Date-Added = {2017-01-09 20:24:14 +0000}, + Date-Modified = {2017-06-22 12:02:59 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {307--328}, + Title = {$\tilde{A}-\tilde{X}$ Laser Excitation Spectroscopy of BrClCS and Br$_2$CS at Room Temperature and in Cold Supersonic Jets}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Volume = {126}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}} + +@article{Mou70b, + Abstract = {The near-u.v. band spectra of ClFCS have been photographed under conditions of high pressure-path and resolution at 30[degree] and -77[degree].}, + Author = {Moule, D. C. and Subramaniam, C. R.}, + Date-Added = {2017-01-09 20:22:04 +0000}, + Date-Modified = {2017-05-27 16:41:39 +0000}, + Doi = {10.1039/C29700000943}, + Issue = {15}, + Journal = {J. Chem. Soc. D}, + Pages = {943-944}, + Publisher = {The Royal Society of Chemistry}, + Title = {The $^1A" \leftarrow 1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://dx.doi.org/10.1039/C29700000943}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C29700000943}} + +@article{Lee07, + Author = {Kunhye Lee and Kyoung Koo Baeck}, + Date-Added = {2017-01-09 20:15:51 +0000}, + Date-Modified = {2017-01-09 20:16:01 +0000}, + Doi = {10.1063/1.2805397}, + Eprint = {http://dx.doi.org/10.1063/1.2805397}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234301}, + Title = {A theoretical study of the low-lying excited electronic states of thiocarbonyl chlorofluoride and their dissociation pathways}, + Url = {http://dx.doi.org/10.1063/1.2805397}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2805397}} + +@article{Sta95b, + Abstract = {The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, $\pi$*) state.}, + Author = {Stanton, John F. and Gauss, J{\"u}rgen}, + Date-Added = {2017-01-09 14:57:09 +0000}, + Date-Modified = {2020-01-08 08:43:35 +0100}, + Doi = {10.1007/BF01133076}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Number = {5}, + Pages = {267--289}, + Title = {Analytic Energy Derivatives for the Equation-of-Motion Coupled-Cluster Method: Algebraic Expressions, Implementation and Application to the $S_1$ State of HFCO}, + Url = {http://dx.doi.org/10.1007/BF01133076}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01133076}} + +@article{Fis69, + Abstract = {A new analysis of the 2670 {\AA} absorption spectrum of formyl fluoride is presented. Many temperature dependent bands are observed for the first time. The electronic origins of HCOF and DCOF are located at 37 488 and 37 504 cm--1. The spectrum is assigned to a transition between a planar ground state 1A′, of symmetry group Cs, and a pyramidal excited state 1A, of symmetry group C1, with the out-of-plane angle between the CO axis and the HCF plane in the range 30 to 35$\,^{\circ}$. Inversion doubling leads to measurable splitting for bands with 2, 3 (1+, 1--) and 4, 5 (2+, 2--) quanta of the CH out-of-plane bending mode, ν6′, excited. Transitions from the vibrationally excited ground state give the first direct experimental measurement of νδ″ for HCOF, 1010 cm--1.}, + Author = {Gad Fischer}, + Date-Added = {2017-01-09 14:48:28 +0000}, + Date-Modified = {2017-06-27 11:32:20 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {37--53}, + Title = {The 2670 $\AA$ Absorption System of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Volume = {29}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}} + +@article{Jud85b, + Abstract = {Thioformyl chloride has been synthesized by the pyrolysis of chloromethyl methyl sulfide. Both T-S and S-S {\~a}3A″ ↠X̃1A′ and {\~A}1A″ ↠X̃1A′ systems have been observed in absorption under conditions of low resolution, 1.5 nm/mm, and long pathlength, 96 m. The 0-0 origin of the T-S system was placed at 17233.9 cm--1 and the vibrational modes ν3(CS)ν5(ClCS) at 865.0221.1cm--1. The origin of the stronger S-S system was observed at 18792.0 cm--1. Quanta of ν2(SCH)/ν3(CS)/ν4(CCl)/ν5(ClCS)/ν6 (wag) were found at 1338.7/848.0/556.3/230.2/119.7 cm--1. A barrier height of 616.3 cm--1 was obtained for the {\~A}1A″ state from a fit of the vibrational quanta of a Gaussian-quadratic double minimum function to the 60, 61, 62, 63 levels of the inversion manifold.}, + Author = {R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-09 14:10:50 +0000}, + Date-Modified = {2017-05-27 17:39:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Struct.}, + Number = {1}, + Pages = {77--84}, + Title = {Thiocarbonyl Spectroscopy: The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ and $\tilde{a}^3A" \leftarrow \tilde{X}^1A'$ Electronic Transitions in Thioformyl Chloride, CHCIS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}} + +@article{Jud85, + Abstract = {The ultraviolet absorption spectrum of formyl chloride has been recorded under conditions of modest resolution, 0.75 nm/mm, and long pathlengths, 96 m. The 314- to 269-nm spectrum proved to have well-defined vibrational fine structure and was assigned to the electron promotion, n → π∗. A comparison of the spectra of CHClO at 25 and --78$\,^{\circ}$C with CDClO led to the assignments: pseudo-origin, ν2, ν4, ν5, and ν6; 32754.732775.3, 1153.81092.0, 633.6633.4, 306.3303.1, and 779.5566.5cm--1 for CHClOCDClO, respectively. A fit of the 60, 62, 63, and 65 levels to those generated from a Gaussian-quadratic model potential yielded a barrier height of 1608.8 cm--1 and an out-of-plane angle of 48.6$\,^{\circ}$ for the {\~A} state.}, + Author = {R.H Judge and D.C Moule}, + Date-Added = {2017-01-09 14:09:07 +0000}, + Date-Modified = {2017-05-27 16:32:14 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {302--309}, + Title = {The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Formyl Chloride, CHClO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}} + +@article{Fra93, + Abstract = {Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,Ï€*) state to be non-planar and to lie 111 kcal mol--1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.}, + Author = {Francisco, J. S. and Li, Z. J.}, + Date-Added = {2017-01-09 12:44:12 +0000}, + Date-Modified = {2017-05-27 16:47:47 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {591--597}, + Title = {Theoretical Characterisation of the Lowest $n \rightarrow \pi^\star$ Electronic State of CF$_2$O. Is it Planar or Non-Planar?}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Volume = {214}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}} + +@article{Jud83b, + Author = {R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 12:31:26 +0000}, + Date-Modified = {2017-05-27 16:19:18 +0000}, + Doi = {10.1063/1.445414}, + Eprint = {http://dx.doi.org/10.1063/1.445414}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4806--4810}, + Title = {Analysis of the 254.7 nm Absorption System of Carbonyl Fluoride}, + Url = {http://dx.doi.org/10.1063/1.445414}, + Volume = {78}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.445414}} + +@article{Clo87b, + Author = {Clouthier, Dennis J.}, + Date-Added = {2017-01-09 10:04:55 +0000}, + Date-Modified = {2017-04-26 13:35:28 +0000}, + Doi = {10.1021/j100290a016}, + Eprint = {http://dx.doi.org/10.1021/j100290a016}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {1354--1357}, + Title = {The Electronic Spectrum of Thioketene and the Excited-State Structure of Ketene}, + Url = {http://dx.doi.org/10.1021/j100290a016}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100290a016}} + +@article{Jar91, + Abstract = {The + combination band of HCCS and the C-D stretching fundamentals of HDCCS and DCCS in the gas phase have been investigated by high-resolution FTIR spectroscopy. All upper vibrational levels were perturbed. This investigation has yielded accurate values for the ground-state rotational constant for all three isotopomers and this has enabled the positions of the hydrogen nuclei to be precisely fixed in an structure. In addition{,} the fundamental frequencies for all three isotopomers from both low- and high-resolution spectra are presented.}, + Author = {Jarman, Clive N. and Kroto, Harold W.}, + Date-Added = {2017-01-09 09:55:46 +0000}, + Date-Modified = {2017-01-09 09:55:58 +0000}, + Doi = {10.1039/FT9918701815}, + Issue = {12}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {1815--1826}, + Publisher = {The Royal Society of Chemistry}, + Title = {High-resolution Fourier-transform infrared spectroscopy of [small nu]3+[small nu]8 H2CCS{,} [small nu]1 HDCCS and [small nu]1 D2CCS in the gas phase: an improved rS structure for thioketene}, + Url = {http://dx.doi.org/10.1039/FT9918701815}, + Volume = {87}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9918701815}} + +@article{McD91, + Author = {Ruth McDiarmid and Aharon Gedanken}, + Date-Added = {2017-01-08 20:45:14 +0000}, + Date-Modified = {2017-01-08 20:45:25 +0000}, + Doi = {10.1063/1.460975}, + Eprint = {http://dx.doi.org/10.1063/1.460975}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {2220--2221}, + Title = {Assignment of Franck--Condon enabled vibrations in the NV1â†X̃ transition of cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.460975}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460975}} + +@article{Kov94, + Abstract = {MCSCF calculations are reported for the electronic ground state and the two lowest excited singlet states of cyclopentadiene. Molecular geometries have been optimized for each state individually and the complete harmonic force field calculated. Similar to the situation found for cis- and (trans-butadiene the CC double bond length significantly increases on electron excitation and the CC single bond length within the cis-butadiene substructure decreases. The changes in the vibrational frequencies and in the character of the vibrational modes on excitation is documented in detail. Whereas the electronic ground state and the 1 1B2 state have C2v symmetry (with the carbon ring system and the CH bonds in one plane) the 2 1A1 state is predicted to have a lower symmetry with a very shallow minimum for the respective torsional modes.}, + Author = {Tom{\'a}s̆ Kov{\'a}r̆ and Hans Lischka}, + Date-Added = {2017-01-08 20:43:20 +0000}, + Date-Modified = {2017-01-08 20:43:36 +0000}, + Doi = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct., THEOCHEM}, + Pages = {71--82}, + Title = {Structure and harmonic vibrational frequencies of cyclopentadiene in the lowest singlet states}, + Url = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Volume = {303}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}} + +@article{Sab90, + Author = {A. Sablji{\'c} and R. McDiarmid}, + Date-Added = {2017-01-08 20:22:33 +0000}, + Date-Modified = {2018-01-15 18:52:09 +0000}, + Doi = {10.1063/1.458770}, + Eprint = {http://dx.doi.org/10.1063/1.458770}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3850--3855}, + Title = {Analysis of the Absorption Spectrum of the $NV_1$ Transition of Cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.458770}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458770}} + +@article{Job69, + Abstract = {The polarizations of representative bands in the 1A2-1A1 systems of H2CO, D2CO, and HDCO are determined by analysis of rotational fine structure of the absorption spectra. In addition to bands of types A, B, and C, there are observed Coriolis couplings about inertial axes a, b, and c. From these identifications the six excited-state fundamental vibrational frequencies are found and confirmed for each molecule: All except the Cî—¸H stretching frequencies are reduced by at least 25% on electronic excitation. Overtones of the out-of-plane bending mode are discussed in detail. The upper state geometrical parameters obtained from the rotational fine structure are r0(CH) = 1.092 {\AA}, r0(CO) = 1.321 {\AA}, ∠HCH = 121.5$\,^{\circ}$ and an out-of-plane angle of 20.5$\,^{\circ}$.}, + Author = {V.A. Job and V. Sethuraman and K.K. Innes}, + Date-Added = {2017-01-07 10:32:42 +0000}, + Date-Modified = {2017-04-26 13:24:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {365--426}, + Title = {The 3500 {\AA} $^1$A$_2$ - X̃$^1$A$_1$ Transition of Formaldehyde-h$_2$, d$_2$, and hd: Vibrational and Rotational Analyses}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Volume = {30}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}} + +@article{Bro85, + Abstract = {The microwave spectra of the four major isotopic species of the unstable molecule selenoformaldehyde have been assigned. The limited number of isotopic variants yields the following structure: r(Cî—»Se) = 175.9 pm, ∠(HCH) = 120.4$\,^{\circ}$ and r(Cî—¸H) assumed to be 109 pm. The dipole moment is 1.41 $\pm$ 0.01 D.}, + Author = {R.D. Brown and P.D. Godfrey and D. McNaughton}, + Date-Added = {2017-01-07 09:38:36 +0000}, + Date-Modified = {2017-01-07 09:38:48 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {29--30}, + Title = {The microwave spectrum of selenoformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Volume = {118}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}} + +@article{Dun88, + Abstract = {Pyrolysis jet spectroscopy, in which precursor species are heated to pyrolysis temperatures just prior to expansion from the nozzle of a supersonic free jet, is demonstrated to be a viable technique for the production and characterization of rotationally cold transient molecules and free radicals.}, + Author = {James R. Dunlop and Jerzy Karolczak and Dennis J. Clouthier}, + Date-Added = {2017-01-06 17:30:17 +0000}, + Date-Modified = {2017-01-06 17:30:32 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {362--368}, + Title = {Pyrolysis jet spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Volume = {151}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}} + +@article{Jud84, + Author = {Judge, R. H. and Moule, D. C.}, + Date-Added = {2017-01-06 17:27:57 +0000}, + Date-Modified = {2017-04-26 13:40:07 +0000}, + Doi = {10.1021/ja00331a004}, + Eprint = {http://dx.doi.org/10.1021/ja00331a004}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {5406-5407}, + Title = {Detection of ${a}^3$A$_2$(n,$\pi^*$) Selenoformaldehyde by Flash Pyrolysis}, + Url = {http://dx.doi.org/10.1021/ja00331a004}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00331a004}} + +@article{Kni86, + Abstract = {The torsional data for \{CF3NO\} have been rein vest igated. A model with a single degree of freedom and three adjustable parameters is sufficient to fit data to v = 8 in the electronic ground state. For \{CF3NO\} we obtain Fo = 1.9822(42) cm--1, \{V3\} = 238.4(1.6) cm--1 and \{V6\} = --5.8(1.6) cm--1 or Fo = 1.9894(66) cm--1,F3= --0.194(55) cm--1 and \{V3\} = 239.3(1.9) cm--1. A similar treatment for \{CF3CHO\} gives Fo = 1.97(14) cm--1, \{V3\} = 305(25) cm--1 and \{V6\} = --8.7(1.2) cm--1. A need for a re-examination of the torsional fundamental is indicated for CF3CHO. These studies support the general conclusion that for a heavy internal top the internal rotation constant, Fo, required to fit a range of torsional splittings is different from that calculated from structural considerations alone. The difference indicates a large change in F with torsional averaging. }, + Author = {David W. Knight and A.Peter Cox}, + Date-Added = {2017-01-06 11:32:59 +0000}, + Date-Modified = {2017-09-15 16:52:23 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {103--107}, + Title = {Combined Microwave-Optical Barrier Determination for Molecules with a Heavy Symmetric Internal Top: CF$_3$NO and CF$_3$CHO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Volume = {132}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}} + +@article{Dye88, + Abstract = {The LIF excitation spectrum of jet-cooled CFNO in the visible has been reinterpreted and the torsional structure has been analysed in detail yielding a barrier to internal rotation of 601.5 cm. The predissociation dynamics of jet-cooled CFNO([double prime]) have been re-examined using single vibranic level excitation with a pulsed dye laser and fluorescence decay measurements. Quantum beats and biexponential fluorescence decay behaviour indicate that all levels of the S(n{,}*) state are coupled to levels of the T state. The NO photofragment yield spectrum indicates that vibrations with CNO bending character act as promoting modes for the radiationless transition out of S. Rotational distributions of the nascent NO photoproduct have been characterised in detail and are found to deviate little from statistical distributions{,} but the / spin-orbit branching ratio is very non-statistical{,} favouring the lower [capital Pi] state of NO. The threshold for the dissociation of CFNO() and the electronic origin of the a[dagger]? transition (T) have been redetermined and are found to coincide (= 13 980 +/- 60 cm{,} T= 13 929.7 cm). Intersystem crossing and the T state are found to be important in the predissociation dynamics of all but the lowest -state levels.}, + Author = {Dyet, Julie A. and McCoustra, Martin R. S. and Pfab, Josef}, + Date-Added = {2017-01-06 10:37:07 +0000}, + Date-Modified = {2017-09-15 16:53:45 +0000}, + Doi = {10.1039/F29888400463}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {463--482}, + Publisher = {The Royal Society of Chemistry}, + Title = {The spectroscopy{,} Photophysics and Photodissociation Dynamics of Jet-Cooled CF$_3$NO$[\tilde{A}(n{,}\pi^\star)]$}, + Url = {http://dx.doi.org/10.1039/F29888400463}, + Volume = {84}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29888400463}} + +@article{McC90, + Abstract = {Recent work on the electronic spectroscopy of halogen substituted nitrosomethanes in the visible spectral region is reviewed with particular reference to laser-induced fluorescence and photofragment yield spectra in supersonic free-jet expansions. The A(n, Ï€*)-X electronic spectra in the 650--720 nm region are dominated by progressions in low frequency torsional modes, that reflect eclipsed to staggered dihedral conformational changes upon electronic excitation. The observed torsional progressions can be understood well on the basis of spectral simulations that utilize a simple one-dimensional Hamiltonian for the hindered internal rotation. The relevance of these laser spectroscopic studies for current work on the state-selected photophysics and photodissociation dynamics of the title compounds is highlighted.}, + Author = {M.R.S. McCoustra and J. Pfab}, + Date-Added = {2017-01-06 10:19:44 +0000}, + Date-Modified = {2019-07-15 14:11:31 +0200}, + Doi = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {6}, + Pages = {937--955}, + Title = {Free-jet studies of the visible spectroscopy of some perhalonitrosomethanes}, + Url = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Volume = {46}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}} + +@article{Gor79b, + Author = {Robert D. Gordon and Paula Luck}, + Date-Added = {2017-01-06 09:43:06 +0000}, + Date-Modified = {2017-05-10 17:43:54 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {480--483}, + Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Volume = {65}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}} + +@article{Yac11, + Author = {Andrey Yachmenev and Sergei N. Yurchenko and Tristan Ribeyre and Walter Thiel}, + Date-Added = {2017-01-05 21:50:16 +0000}, + Date-Modified = {2017-01-05 21:50:26 +0000}, + Doi = {10.1063/1.3624570}, + Eprint = {http://dx.doi.org/10.1063/1.3624570}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074302}, + Title = {High-level ab initio potential energy surfaces and vibrational energies of H2CS}, + Url = {http://dx.doi.org/10.1063/1.3624570}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3624570}} + +@article{Jud79, + Abstract = {The {\~A}1A2-X̃1A1 electronic absorption spectra of CH2S and CD2S have been photographed under high resolution. Selected bands have been rotationally analyzed by least squares line fitting and by band contour methods. Improved rotational constants have been obtained for the ground states of CH2S and CD2S by use of combination differences. Bands of all three polarizations appear in the electronic spectrum. The type A origin band is magnetic dipole allowed, whereas the 401 band is type B. Perturbations are identified in the 000 and 301403 bands of CH2S. The rotational constant A in the upper state decreases rapidly, in accordance with theoretical calculations, as successive quanta of the inversion mode ν′4 are excited. The planar inertial defect has a small positive value in the zero level of the upper state although the molecule is slightly nonplanar; the r8 geometry is r(CH) = 1.082 {\AA}, r(CS) = 1.701 {\AA}, angle HCH = 120$\,^{\circ}$, and the out-of-plane angle is approximately 10$\,^{\circ}$.}, + Author = {R.H. Judge and G.W. King}, + Date-Added = {2017-01-05 21:28:07 +0000}, + Date-Modified = {2017-01-05 21:28:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {51--88}, + Title = {Thioformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Volume = {78}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}} + +@article{Clo90, + Abstract = {High-resolution laser fluorescence excitation spectra of vibronic bands in the {\~A}1A2-X̃1A1 system of H2C78Se, H2C80Se, and D2C80Se have been observed with Doppler-limited resolution. Three bands have been analyzed, yielding upper state molecular constants and improved ground state constants. The electronic transition is shown to be singlet-singlet in nature and the band polarizations are consistent with previous vibronic assignments. Erratic perturbations are observed in all three bands. The derived excited state r0 structure is similar to that of H2CS, suggesting that selenoformaldehyde adopts a near-planar equilibrium structure in the excited state.}, + Author = {Dennis J Clouthier and R.H Judge and D.C Moule}, + Date-Added = {2017-01-05 21:18:50 +0000}, + Date-Modified = {2017-06-02 12:37:02 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {175--203}, + Title = {Selenoformaldehyde: Rotational Analysis of the {\~A}$^1A_2$-X̃$^1A_1$ 735 nm Band System of H$_2$C$^{78}$Se, H$_2$C$^{80}$Se, and D$_2$C$^{78}$Se from High-Resolution Laser Fluorescence Excitation Spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}} + +@article{Jud88, + Author = {R. H. Judge and D. J. Clouthier and D. C. Moule}, + Date-Added = {2017-01-05 21:14:01 +0000}, + Date-Modified = {2017-06-04 18:12:09 +0000}, + Doi = {10.1063/1.455128}, + Eprint = {http://dx.doi.org/10.1063/1.455128}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1807--1812}, + Title = {The Laser Excitation Spectrum of CH$_2$Se and CD$_2$Se in the Near Infrared}, + Url = {http://dx.doi.org/10.1063/1.455128}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.455128}} + +@article{Clo87, + Abstract = {The excitation spectra of CH2Se were recorded over the 695--750 nm region with an excimer pumped dye laser system (4 mJ/pulse). The selenoformaldehyde was found to be thermally unstable in the gas phase at low pressures and was observed by the combined techniques of flash pyrolysis and laser-induced fluorescence, LIF. While the majority of bands were found to be in excellent agreement (position, intensity, band contour) with bands of the a3A2 ↠X1A1 transition observed earlier in absorption, a group of new bands was detected which had a different photophysical behavior. These were assigned to the A1A2 ↠X1A1 spin-allowed transition. The origin of this S1 ↠S0 system at 13635 cm-- was a type-a (Z polarized) magnetic dipole band. The singlet---triplet interval was found to be 1466 cm--1.}, + Author = {Dennis J. Clouthier and R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-05 21:06:30 +0000}, + Date-Modified = {2017-04-26 13:38:34 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {417--422}, + Title = {The Laser Excitation Spectrum of Selenoformaldehyde: Vibrational Analyses of the A$^1$A$_2$ $\leftarrow$ X$^1$A$_1$ and a$^3$A$_2$ $\leftarrow$ X$^1$A$_1$ Electronic Transitions}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Volume = {114}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}} + +@article{Bol83, + Author = {M. Y. Boluk and D. C. Moule and D. J. Clouthier}, + Date-Added = {2017-01-05 21:00:04 +0000}, + Date-Modified = {2017-05-27 16:38:00 +0000}, + Doi = {10.1139/v83-298}, + Eprint = {http://dx.doi.org/10.1139/v83-298}, + Journal = {Can. J. Chem.}, + Number = {8}, + Pages = {1743--1748}, + Title = {Selenoketone Spectroscopy: Vibronic Analysis of the and $n \rightarrow \pi^\star$ Electronic Transitions in F$_2$CSe}, + Url = {http://dx.doi.org/10.1139/v83-298}, + Volume = {61}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v83-298}} + +@article{Sub74, + Abstract = {The visible absorption spectrum of thiocarbonyl chlorofluoride, ClFCS, in the region 5000 to 3000 {\AA} has been observed under conditions of high resolution in the vapor phase and has been assigned to the {\~A}1A″(nπ∗) ↠X̃1A′ and {\~a}8A″(n, π∗) ↠X̃1A′ electronic transitions. All six fundamental modes have been assigned for both the upper and lower singlet electronic states. From the observed splittings of the even-odd quanta of ν6′ in the spectrum the barrier to inversion in the {\~A}1A″ state has been evaluated to be 1556.0 $\pm$ 45 cm--1. }, + Author = {C.R. Subramaniam and D.C. Moule}, + Date-Added = {2017-01-05 16:09:31 +0000}, + Date-Modified = {2017-06-22 12:03:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {443--454}, + Title = {Analysis of the $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Volume = {53}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}} + +@article{Mou71, + Author = {D. C. Moule and P. D. Foo}, + Date-Added = {2017-01-05 12:12:48 +0000}, + Date-Modified = {2017-05-27 16:30:16 +0000}, + Doi = {10.1063/1.1676214}, + Eprint = {http://dx.doi.org/10.1063/1.1676214}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1262--1268}, + Title = {Analysis of the 2973 {\AA} Absorption System of Phosgene}, + Url = {http://dx.doi.org/10.1063/1.1676214}, + Volume = {55}, + Year = {1971}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1676214}} + +@article{Jon69, + Abstract = {Double-minimum potential functions have been determined whose vibrational energy levels agree with those observed for the out-of-plane bending potentials of the 1A2 and 3A2 states of H2CO and D2CO. In the determination of the effective structure for each of these electronic states all geometrical parameters except the out-of-plane bending angle θ were assumed to be rigid during the bending vibration. A probability distribution of θ for each level was obtained from the vibrational wave functions. Effective values of the rigid geometrical parameters were determined by adjusting their values until the rotational constants calculated as expectation values of the reciprocals of inertia agreed with the experimentally known rotational constants. The bond lengths were assumed to be the same for H2CO and D2CO. Thus an effective geometrical structure was determined for each electronic state and a corresponding set of rotational constants was calculated for each vibrational level of the bending potential. For the 1A2 state of H2CO the effective structure is s(Cî—¸H) = 1.095{\AA}, r(Cî—¸O) = 1.325{\AA}, and 2β (HCH) = 118$\,^{\circ}$. The bending angle g is specified by a distribution function for each level.}, + Author = {V.T Jones and J.B Coon}, + Date-Added = {2017-01-05 10:03:19 +0000}, + Date-Modified = {2017-04-26 13:31:31 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--154}, + Title = {Rotational Constants and Geometrical Structure of the $^1A_2$ and $^3A_2$ States of H$_2$CO and D$_2$CO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Volume = {31}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}} + +@article{Mou70, + Abstract = {Bands of the 1A2 ↠1A1 system of F2CS have been photographed in absorption under conditions of moderately high resolution and at --77$\,^{\circ}$C under low resolution. The spectra have been analyzed in terms of ν1′, ν2′, ν3′, ν4′, and ν4″. A barrier height of 3100--3400 cm--1 and a nonplanar equilibrium angle of 30.5--34.1$\,^{\circ}$ is calculated for the 1A2 state.}, + Author = {D.C Moule and A.K Mehra}, + Date-Added = {2017-01-05 09:55:24 +0000}, + Date-Modified = {2017-05-27 16:42:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--148}, + Title = {The $^1A_2 - ^1A_1$ Transition in Thiocarbonyl Difluoride at 23477.1 cm$^{--1}$}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Volume = {35}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}} + +@article{Hua14, + Abstract = {Abstract The equilibrium geometries, vibrational frequencies and normal modes of \{F2CS\} and F2CS+ X ∼ 2 B 2 , A ∼ 2 B 1 , and B ∼ 2 A 1 states were obtained by utilizing both density functional and coupled-cluster (CC2) theories. Franck--Condon factors were calculated by using the harmonic-oscillator model taking into account the Duschinsky effect, based on which photoelectron spectra were simulated. The adiabatic ionization energies were computed by the CCSD(T) method extrapolated to the complete basis set limit. The computed equilibrium structures and vibrational frequencies are generally in agreement with the experiment, except in few cases. The \{B3LYP\} and \{CC2\} approaches perform equally well in the computations of F2CS. The simulated photoelectron spectra of \{F2CS\} are also in accord with the experiment, indicating that the calculated structures are reliable. The computed adiabatic ionization energies are in agreement with the experiment within 0.01, 0.02, and 0.06 eV for the three ionic states, respectively. }, + Author = {Cyong-Huei Huang and Chiing-Chang Chen and Yu-Kuei Chen and Shih-Chieh Tsai and Jia-Lin Chang}, + Date-Added = {2017-01-05 09:46:00 +0000}, + Date-Modified = {2017-01-05 09:46:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Thiocarbonyl fluoride}, + Pages = {99--105}, + Title = {A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Volume = {440}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}} + +@article{Din99, + Abstract = {High-resolution cavity ring-down spectroscopy has been used to record three vibronic bands of the AA[double prime]-[X with combining tilde]A[prime or minute] ([small pi]*a[dagger]?n) transition of room-temperature formyl chloride (HClCO). These three bands (6{,} 56 and 256) are all vibronically induced through the activity of the out-of-plane inversion vibration [small nu]{,} and are found to obey type- selection rules. Rotational constants have been derived from the analysis of these bands and used to give information on the geometrical structure of the excited state. The properties of the Astate are found to be intermediate between those of the corresponding states of formaldehyde and formyl fluoride.}, + Author = {Ding, Hongbin and J. Orr-Ewing, Andrew and N. Dixon, Richard}, + Date-Added = {2017-01-03 16:43:27 +0000}, + Date-Modified = {2017-05-27 16:34:30 +0000}, + Doi = {10.1039/A904907J}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4181--4185}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rotational Structure in the $\tilde{A}^1A" - \tilde{X}^1A'$ Spectrum of Formyl Chloride}, + Url = {http://dx.doi.org/10.1039/A904907J}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A904907J}} + +@article{Cra97, + Abstract = {TheS1fluorescence excitation spectrum of jet-cooled formyl fluoride, HFCO and DFCO, was recorded from 37500 to 40250 cm--1at 0.20 cm--1resolution. Vibrational bands were assigned primarily to progressions in the Franck--Condon active modes ν2, ν5, and ν6. Tunneling splittings were observed in the ν6progression and fit to a model double-well potential Hamiltonian. Vibrational energies were fit to a Dunham expansion modified to account for the inversion doubling in the ν6progression. Best fit spectroscopic constants are reported including harmonic frequencies and anharmonic constants.S0→ S1Franck--Condon factors were calculated with the Duschinsky rotation included and support the vibrational assignment. TheS1geometry and vibrational potential inferred from the present analysis are compared toab initioresults.}, + Author = {Jason C. Crane and Hakhyun Nam and Harry P. Beal and Horst Clauberg and Young S. Choi and C.Bradley Moore and John F. Stanton}, + Date-Added = {2017-01-03 16:37:35 +0000}, + Date-Modified = {2017-05-27 16:20:44 +0000}, + Doi = {http://dx.doi.org/10.1006/jmsp.1996.7160}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {56--66}, + Title = {Vibrational Assignment of the $S_1$ Fluorescence Excitation Spectrum of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Volume = {181}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1006/jmsp.1996.7160}} + +@article{God99, + Abstract = {The inversion potentials of R2CO (R=H, F, Cl) molecules in the lowest excited electronic states were determined from experimental data using various model potential functions and approximations for the kinetic energy operator of inversion motion. The estimates of the heights of the barriers to inversion and the equilibrium values of the inversion coordinate for the H2CO molecule in the S1 and T1 states are fairly stable. The results for the F2CO and Cl2CO molecules are strongly dependent on the approximation used; for these molecules, the most reliable parameters of the potential functions were chosen. The problem of qualitative characteristics of the shape of inversion potentials is discussed using the results ofab initio quantum-chemical calculations of the molecules under study.}, + Author = {Godunov, I. A. and Abramenkov, A. V. and Bataev, V. A. and Pupyshev, V. I.}, + Date-Added = {2017-01-03 14:26:38 +0000}, + Date-Modified = {2017-08-16 14:31:38 +0000}, + Doi = {10.1007/BF02496238}, + Issn = {1573-9171}, + Journal = {Russ. Chem. Bull.}, + Number = {4}, + Pages = {640--646}, + Title = {Potential Functions of Inversion of R$_2$CO (R=H, F, Cl) Molecules in the Lowest Excited Electronic States}, + Url = {http://dx.doi.org/10.1007/BF02496238}, + Volume = {48}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF02496238}} + +@article{Bok09, + Author = {Bokarev, Sergey I. and Dolgov, Evgeny K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2017-01-03 11:52:17 +0000}, + Date-Modified = {2017-08-16 14:31:17 +0000}, + Doi = {10.1002/qua.21838}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, formaldehyde, correlation methods, barrier to inversion}, + Number = {3}, + Pages = {569--585}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Molecular Parameters of Tetraatomic Carbonyls X$_2$CO and XYCO (X, Y = H, F, Cl) in the Ground and Lowest Excited Electronic States, Part 1: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.21838}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.21838}} + +@article{Jen82b, + Abstract = {The semirigid invertor Hamiltonian and computer program that we developed [see Jensen and Bunker, J. Mol. Spectrosc. in press] is used to calculate the rotation and out-of-plane bending energy levels of thioformaldehyde (H2CS) in the {\~A}1A2 and {\~a}3A2 electronic states. By fitting to the experimental data it is found that the equilibrium structure of the {\~A}1A2 state is planar and that the {\~a}3A2 state has a barrier to planarity of only 7 cm--1. This is markedly different from the situation in formaldehyde, which has a much higher barrier in both of the corresponding electronic states. However, in both molecules the triplet state has the higher barrier.}, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2017-01-03 11:48:33 +0000}, + Date-Modified = {2017-04-26 13:35:03 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {92--100}, + Title = {The Geometry and the Out-Of-Plane Bending Potential Function of Thioformaldehyde in the {\~A}$^1A_2$ and {\~a}$^3A_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Volume = {95}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}} + +@article{Mun15, + Author = {Muniz-Miranda, Francesco and Pedone, Alfonso and Battistelli, Giulia and Montalti, Marco and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2017-01-03 10:07:04 +0000}, + Date-Modified = {2017-08-16 14:31:39 +0000}, + Doi = {10.1021/acs.jctc.5b00750}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5371--5384}, + Title = {Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00750}} + +@article{Sza96b, + Author = {P{\'e}ter G. Szalay and Attila G. Cs{\'a}sz{\'a}r and L{\'a}szl{\'o} Nemes}, + Date-Added = {2017-01-02 19:20:45 +0000}, + Date-Modified = {2017-04-26 13:28:15 +0000}, + Doi = {10.1063/1.471948}, + Eprint = {http://dx.doi.org/10.1063/1.471948}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1034--1045}, + Title = {Electronic States of Ketene}, + Url = {http://dx.doi.org/10.1063/1.471948}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471948}} + +@article{Xia13, + Author = {Xiao, Hongyan and Maeda, Satoshi and Morokuma, Keiji}, + Date-Added = {2017-01-02 17:44:37 +0000}, + Date-Modified = {2017-03-21 14:00:41 +0000}, + Doi = {10.1021/jp312719a}, + Eprint = {http://dx.doi.org/10.1021/jp312719a}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {7001--7008}, + Title = {CASPT2 Study of Photodissociation Pathways of Ketene}, + Url = {http://dx.doi.org/10.1021/jp312719a}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp312719a}} + +@article{Pie01b, + Abstract = {Experiments of molecular beam high resolution electronic spectroscopy were performed on several vibronic bands of the S1â†S0 electronic transition of aniline. Here we report on the properties of the excited states with a vibrational energy up to 1300 cm--1 above the fundamental vibrational level of S1. The spectroscopic parameters of these levels, such as band centers and rotational constants, have been determined with high accuracy from the fit of more than 300 ro-vibronic transitions for each band. Each single ro-vibronic transition was found to be homogeneously broadened by about 18 \{MHz\} and no evidence of spectral perturbation was detected. }, + Author = {Giangaetano Pietraperzia and Maurizio Becucci and Ivan Del Pace and Isabel L{\'o}pez-Toc{\'o}n and Emilio Castellucci}, + Date-Added = {2016-12-29 16:51:52 +0000}, + Date-Modified = {2016-12-29 16:52:10 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3--4}, + Pages = {195--200}, + Title = {Rotationally resolved electronic spectroscopy of aniline excited vibronic levels}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Volume = {335}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}} + +@article{Gor84, + Abstract = {The near u.v. vapour absorption spectra of 2-, 3- and 4-fluoroaniline, 2- and 3-aminopyridine, and their -ND2 derivatives have been measured. Although all these molecules, like aniline, have pyramidal amino groups in their ground states, there is no evidence for non-planarity in the S1 excited states. The observed amino inversion levels of aniline, the fluoroanilines, and probably 2-aminopyridine for which the data are less complete, can be fitted to a zero-barrier potential V = hcν0[12q2 + αq4]. There is evidence that one of the out-of-plane ring bending modes in 2-fluoroaniline decreases in frequency from ca. 440 to less than 50 cm--1 and becomes anharmonic in the excited state.}, + Author = {Robert D. Gordon and David Clark and John Crawley and Ronald Mitchell}, + Date-Added = {2016-12-29 16:35:27 +0000}, + Date-Modified = {2019-07-15 14:11:19 +0200}, + Doi = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {7}, + Pages = {657--668}, + Title = {Excited state amino inversion potentials in aniline derivatives: Fluoroanilines and aminopyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Volume = {40}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}} + +@article{Hol83, + Abstract = {Values for the NH2-inversion levels in the {\~A}1B2 State of aniline-NH2 and -ND2 have been improved using new information regarding}, + Author = {J.Michael Hollas and Mark R. Howson and Trevor Ridley and Lauri Halonen}, + Date-Added = {2016-12-29 16:34:22 +0000}, + Date-Modified = {2016-12-29 16:34:33 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {611--614}, + Title = {The NH2-inversion potential function in the {\~A}1b2 electronic state of aniline: Evidence for planarity}, + Url = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Volume = {98}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}} + +@article{Lop00, + Abstract = {An effective one-dimensional Hamiltonian has been determined for the \{NH2\} inversion motion in aniline. The anharmonic potential is represented by a quartic polynomial, fitted to the experimental vibrational transitions in the electronic states \{S0\} and S1. In the \{S0\} state the barrier height is about 580 cm--1 and the equilibrium angle between the \{NH2\} and the ring planes is 44$\,^{\circ}$, while in the \{S1\} state the potential well is extremely flat without a well-defined equilibrium angle. These results are compared with those obtained by ab initio methods. The long-standing discrepancy between the rotational and vibrational results is partially clarified. }, + Author = {Isabel L{\'o}pez-Toc{\'o}n and Raffaele Guido Della Valle and Maurizio Becucci and Emilio Castellucci and Juan Carlos Otero}, + Date-Added = {2016-12-29 16:29:24 +0000}, + Date-Modified = {2016-12-29 16:29:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--2}, + Pages = {45--53}, + Title = {\{NH2\} inversion potential in the \{S0\} and \{S1\} electronic states of aniline: fit to the (ro-)vibrational data and comparison with ab initio and density functional results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Volume = {327}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}} + +@article{Bra66, + Abstract = {Vibrational structure associated with the 2940-{\AA} band system of aniline vapor has been analyzed in some detail, and results are included for the --d2, --d5, and --d7 isotopes. It is shown that the ω(NH2) vibration is strongly anharmonic in the ground state, having the small-large alternation of quanta characteristic of a vibration occurring in a double-minimum potential. The data are consistent with an angle of about 46$\,^{\circ}$ between the ring-to-N bond and the NH2 plane in the electronic ground state. The same vibration is not harmonic in the upper electronic state, though its anharmonic character is less strongly marked there than in the ground state. The data for the upper state are compatible with a double-minimum potential having a very small maximum for the all-coplanar configuration, but the evidence is not conclusive. All that can be said definitely is that ∂3V(q)∂q3 ≠ 0 for a considerable range of q to either side of q = 0. The term quasiplanar is proposed to cover this situation, a few other examples of which can be found in the literature. A complete classification of the vibronic sublevels of aniline is accomplished using a group G8 of order eight; but the torsional splittings are not resolved in the electronic spectrum so that the practically useful group is G4, a sub-group of G8 . G4 is isomorphous with the point group C2v. The vibronic selection rules are discussed.}, + Author = {John C.D. Brand and Denis R. Williams and Thomas J. Cook}, + Date-Added = {2016-12-29 16:24:56 +0000}, + Date-Modified = {2016-12-29 16:25:08 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {4}, + Pages = {359--380}, + Title = {Vibrational analysis of the first ultraviolet band system of aniline}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Volume = {20}, + Year = {1966}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}} + +@article{Mik80, + Abstract = {The fluorescence excitation spectrum of the first singlet transition of aniline in a supersonic free jet has been measured. Vibronic transitions involving the inversion vibration of the NH2 group in the excited state have been observed. The double minimum potential function in the excited state has been determined from the observed vibrational levels.}, + Author = {Naohiko Mikami and Atsunari Hiraya and Ichiro Fujiwara and Mitsuo Ito}, + Date-Added = {2016-12-29 16:23:39 +0000}, + Date-Modified = {2016-12-29 16:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {531--535}, + Title = {The fluorescence excitation spectrum of aniline in a supersonic free jet: Double minimum potential for the inversion vibration in the excited state}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Volume = {74}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}} + +@article{Dix85, + Author = {Dixon, R. N. and Johnson, P.}, + Date-Added = {2016-12-29 11:25:07 +0000}, + Date-Modified = {2017-06-02 12:39:15 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {174--184}, + Title = {A Rotational Analysis of the $\tilde{A}^1A"-\tilde{X}^1A'$ Electronic Origin Band of NCNO near 882 nm}, + Volume = {114}, + Year = {1985}} + +@article{Dye87b, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pjab}, + Date-Added = {2016-12-28 13:03:07 +0000}, + Date-Modified = {2017-05-03 04:58:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {398--398}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Volume = {137}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}} + +@article{Dye87, + Abstract = {The electronic origin of the {\~A} A″ ↠X̃ A′ transition of trifluoronitrosomethane (CF3NO) has been reassigned to the very weak feature near 717.9 nm in the fluorescence excitation spectrum of the jet-cooled molecule. The prominent torsional progression has been reinpreted and the height of the threefold torsional barier in the {\~A}( n,Ï€* ) state has been revised to 601.5 $\pm$ 10 cm--1.}, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pfab}, + Date-Added = {2016-12-28 12:00:14 +0000}, + Date-Modified = {2017-05-03 04:58:24 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {534--538}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Volume = {135}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}} + +@article{Gor76, + Author = {Gordon, R. D. and Dass, S. C. and Robins, J. R. and Shurvell, H. F. and Whitlock, R. F.}, + Date-Added = {2016-12-28 11:53:59 +0000}, + Date-Modified = {2017-05-10 17:43:25 +0000}, + Journal = {Can. J. Chem.}, + Number = {16}, + Pages = {2658--2668}, + Title = {Conformational Changes Accompanying Electronic Excitation of Trifluoronitrosomethane}, + Volume = {54}, + Year = {1976}} + +@article{Dol04c, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-12-28 11:41:08 +0000}, + Date-Modified = {2017-07-02 15:47:16 +0000}, + Doi = {10.1002/qua.20186}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, + Number = {4}, + Pages = {509--518}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.20186}, + Volume = {100}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}} + +@article{Tur78, + Abstract = {The microwave spectra of ten isotopic species of nitrosomethane have been measured enabling structures for CHNO and CDNO to be determined independently. The mean of these structures is found to be : N[double bond{,} length as m-dash]O = 1.211{,} C-N = 1.480{,} C-H(in plane)= 1.094{,} C-H(out-of-plane)= 1.094 A{,} [angle]CNO = 113.2{,} [angle]HCN = 111.0{,} [angle]HCN = 107.2 and [angle]HCH= 109.2[degree]. The methyl group is tilted by 2.5[degree] away from the oxygen atom. The orientation of the dipole moment in nitrosomethane has been determined from isotopic measurements. For CHNO{,} higher order Stark perturbation terms{,} arising through an accidental near degeneracy{,} had to be included to obtain an accurate dipole moment. The components of the dipole moment are; = 2.262{,} = 0.516 and = 2.320 +/- 0.004 D. The orientation of the dipole moment in the related molecule acetaldehyde has been determined from isotopic work and previous Stark effect measurements have been refined to give = 2.537{,} = 1.062 and = 2.750 +/- 0.006 D.{,} splittings in the microwave spectra of CHNO and CDNO have been analysed by both the principal axis method (PAM) and the internal axis method (IAM) for a rigid top-rigid frame model. An attempt to fit the spectrum of CDNO was made using Woods{'} IAM treatment in conjunction with Watson{'}s centrifugal distortion theory. More precise distortion constants were then obtained from the spectra of sym-CHDNO and sym-CHDNO and used to determine a preliminary harmonic force field for nitrosomethane. A few perturbations in the spectra of the symmetric species have been observed due to sym-asym interactions. The structure{,} bonding and vibrational properties of nitrosomethane are discussed.}, + Author = {Turner, Paul H. and Cox, A. Peter}, + Date-Added = {2016-12-27 08:51:28 +0000}, + Date-Modified = {2017-06-03 05:20:26 +0000}, + Doi = {10.1039/F29787400533}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {533--559}, + Publisher = {The Royal Society of Chemistry}, + Title = {Microwave Spectrum{,} Structure{,} Dipole Moment and Centrifugal Distortion of Nitrosomethane. Dipole Moment of Acetaldehyde}, + Url = {http://dx.doi.org/10.1039/F29787400533}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787400533}} + +@article{Jen82, + Abstract = {The formaldehyde molecule (H2CO) is nonplanar in the excited {\~A}1A2 and {\~a}3A2 electronic states. We have developed the ``semirigid invertor'' Hamiltonian to calculate the rotation-inversion energy levels of such a molecule, and used least-squares fitting to determine the inversion potential function and geometrical parameters from the data for \{H2CO\} and \{D2CO\} in both these states. In the model the bond lengths and \{HCH\} angle are allowed to vary as the molecule inverts and this semirigid flexibility improves the fit. We confirm previous experimental findings that the barrier to inversion in the triplet state is more than twice that of the singlet state; these results do not accord with ab initio calculations. }, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2016-12-27 06:46:20 +0000}, + Date-Modified = {2017-04-26 13:25:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--125}, + Title = {The Geometry and the Inversion Potential Function of Formaldehyde in the {\~A}$^1$ A$_2$ and {\~a}$^3$ A$_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Volume = {94}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}} + +@article{Gad12, + Author = {Gadaczek, Immanuel and Krause, Katharina and Hintze, Kim Julia and Bredow, Thomas}, + Date-Added = {2016-12-25 09:39:50 +0000}, + Date-Modified = {2016-12-26 10:00:25 +0000}, + Doi = {10.1021/ct200867n}, + Eprint = {http://dx.doi.org/10.1021/ct200867n}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {986--996}, + Title = {Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples}, + Url = {http://dx.doi.org/10.1021/ct200867n}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct200867n}} + +@article{Cle16, + Author = {Deidre M. Cleland and Manolo C. Per}, + Date-Added = {2016-12-25 09:38:33 +0000}, + Date-Modified = {2017-04-26 13:08:53 +0000}, + Doi = {10.1063/1.4944826}, + Eprint = {http://aip.scitation.org/doi/pdf/10.1063/1.4944826}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124108}, + Title = {Performance of Quantum Monte Carlo for Calculating Molecular Bond Lengths}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4944826}} + +@article{Zha15b, + Abstract = {The energy gradient for electronic excited states is of immense interest not only for spectroscopy but also for the theoretical study of photochemical reactions. We present the analytic excited state energy gradient of the particle-particle random phase approximation (pp-RPA). The analytic gradient formula is developed from an approach similar to that of time-dependent density-functional theory (TDDFT). The formula is verified for both the Hartree-Fock and (Generalized) Kohn-Sham reference states via comparison with finite difference results. The excited state potential energy surfaces and optimized geometries of some small molecules are investigated{,} yielding results of similar or better quality compared to adiabatic TDDFT. The singlet-to-triplet instability in TDDFT resulting in underestimated energies of the lowest triplet states is eliminated by pp-RPA. Charge transfer excitations and double excitations{,} which are challenging for most adiabatic TDDFT methods{,} can be reasonably well captured by pp-RPA. Within this framework{,} ground state potential energy surfaces of stretched single bonds can also be described well.}, + Author = {Zhang, Du and Peng, Degao and Zhang, Peng and Yang, Weitao}, + Date-Added = {2016-12-25 09:21:01 +0000}, + Date-Modified = {2017-04-26 13:07:28 +0000}, + Doi = {10.1039/C4CP04109G}, + Issue = {2}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1025-1038}, + Publisher = {The Royal Society of Chemistry}, + Title = {Analytic Gradients{,} Geometry Optimization and Excited State Potential Energy Surfaces From the Particle-Particle Random Phase Approximation}, + Url = {http://dx.doi.org/10.1039/C4CP04109G}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04109G}} + +@incollection{Hat05c, + Author = {Christof H\"attig}, + Booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)}, + Date-Added = {2016-12-22 15:56:38 +0000}, + Date-Modified = {2020-03-09 13:18:47 +0100}, + Doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}, + Editor = {H.J. \AA\ Jensen}, + Issn = {0065-3276}, + Pages = {37--60}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry}, + Title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Volume = {50}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}} + +@article{Tun16, + Author = {Tuna, Deniz and Lu, You and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2016-12-22 15:53:22 +0000}, + Date-Modified = {2016-12-26 10:00:39 +0000}, + Doi = {10.1021/acs.jctc.6b00403}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4400--4422}, + Title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Volume = {12}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00403}} + +@article{Dun91, + Author = {Dunlop, James R. and Karolczak, Jerzy and Clouthier, Dennis J. and Ross, Stephen C.}, + Date-Added = {2016-12-22 14:44:00 +0000}, + Date-Modified = {2017-04-26 13:32:20 +0000}, + Doi = {10.1021/j100161a020}, + Eprint = {http://dx.doi.org/10.1021/j100161a020}, + Journal = {J. Phys. Chem.}, + Number = {8}, + Pages = {3045--3062}, + Title = {Pyrolysis Jet Spectroscopy: The $S_1-S_0$ Band System of Thioformaldehyde and the Excited-State Bending Potential}, + Url = {http://dx.doi.org/10.1021/j100161a020}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100161a020}} + +@misc{Fri09a, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and O. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox}, + Date-Added = {2016-12-07 13:14:51 +0000}, + Date-Modified = {2016-12-07 13:14:51 +0000}, + Note = {\uppercase{G}aussian Inc. Wallingford CT}, + Title = {Gaussian~09 \uppercase{R}evision {D}.01}, + Year = 2009} + +@article{Lau16, + Abstract = {This works constitutes an ab initio investigation of a recently disclosed class of fluorophores, BASHY (Santos et al. in Chem Eur J 22:1631--1637, 2016). We use state-of-the-art approaches including an electronic structure method partially accounting for the contributions of double excitations and a solvent model dependent of the change of dipole moment between the states, to provide accurate estimates of all key optical signatures, including 0--0 energies and, for a prototype structure, the topology of the absorption and emission bands. Besides comparing the pros and cons of several theoretical models and showing that theory adequately reproduces the experimental trends, our calculations demonstrate that despite significant displacement of the electron density from the ground- to the excited-state, typical of charge-transfer states, a cyanine-like character partly pertains in the transition of BASHY. We also rationalize why the most planar structure has one of the smallest quantum yields of emission.}, + Author = {Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:07:52 +0000}, + Date-Modified = {2016-12-06 14:07:59 +0000}, + Doi = {10.1007/s00214-016-1930-9}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {7}, + Pages = {173}, + Title = {Theoretical spectroscopy of BASHY dyes}, + Url = {http://dx.doi.org/10.1007/s00214-016-1930-9}, + Volume = {135}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-016-1930-9}} + +@article{Fih16, + Abstract = {We investigate with a hybrid SOS-CIS(D)/TD-DFT approach accounting for solvation effects{,} the structural{,} electronic and optical properties of recently-proposed PODIPY dyes. Being more soluble in water than the well-known BODIPYs{,} these new chromogens are particularly appealing{,} but their characterization remains very limited. It turns out that the selected theoretical protocol could reproduce the experimentally reported differences between PODIPY and BODIPY dyes. Based on this{,} we have investigated a large number of new PODIPY dyes and determined their theoretical 0-0 energies.}, + Author = {Fihey, Arnaud and Favennec, Anthony and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:05:32 +0000}, + Date-Modified = {2016-12-06 14:05:41 +0000}, + Doi = {10.1039/C5CP05653E}, + Issue = {14}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9358--9366}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools}, + Url = {http://dx.doi.org/10.1039/C5CP05653E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP05653E}} + +@article{Kom16, + Author = {Komoto, Keenan T. and Kowalczyk, Tim}, + Date-Added = {2016-12-02 14:08:32 +0000}, + Date-Modified = {2016-12-02 14:08:32 +0000}, + Doi = {10.1021/acs.jpca.6b08181}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27677341}, + Number = {41}, + Pages = {8160--8168}, + Title = {How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08181}} + +@article{Prl16, + Abstract = {meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules{,} which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state computations we unravel the key reasons behind these divergences.}, + Author = {Prlj, Antonio and Fabrizio, Alberto and Corminboeuf, Clemence}, + Date-Added = {2016-12-02 14:05:47 +0000}, + Date-Modified = {2017-02-13 09:21:46 +0000}, + Doi = {10.1039/C6CP06799A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {32668--32672}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rationalizing fluorescence quenching in meso-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C6CP06799A}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP06799A}} + +@misc{zzz-boi-3, + Date-Added = {2016-12-02 10:12:49 +0000}, + Date-Modified = {2017-03-20 12:24:31 +0000}, + Note = {For the emission energy of {\bfseries Ia}, the CC2 transition energy goes from 2.383 eV to 2.366 eV when going from CC2/\emph{aug}-cc-pVDZ to CC2/\emph{aug}-cc-pVTZ whereas for the absorption of {\bfseries II}, one goes from 2.617 eV to 2.597 eV for the same extension of the basis set.}} + +@article{Kes15, + Abstract = {A series of bis-BODIPYs 1-6 bridged via thiophene{,} furan{,} N-alkylcarbazole{,} triphenyl-amine{,} para- and meta-phenylene groups have been synthesized and characterized by various spectroscopic techniques. The change in the spectroscopic properties of bis-BODIPYs upon varying the size of spacers was studied. X-ray crystal structures of three bis-BODIPYs containing triphenylamine{,} para- and meta-phenylene bridges were solved. Intermolecular C(H)[three dots{,} centered][small pi] and [small pi][three dots{,} centered][small pi] stacking interactions were observed in solid state structures of three bis-BODIPYs. The dihedral angles between the spacer unit and two boron-dipyrrin units were lower in all three compounds as compared to their corresponding monomers. This suggests increased interactions between the two boron-dipyrrin units in molecules which are in turn reflected in the anodic shifts in their reduction potentials. DFT studies indicated effective electronic interactions between spacers and two boron dipyrrin units in all the bis-BODIPYs. The calculated HOMO-LUMO gap was found to be lower for bis-BODIPY having bulky carbazole spacers and higher for bis-BODIPY having smaller furan spacers. Changing the spacer size clearly affected the spectroscopic properties of the bis-BODIPYs and red shifted absorption and emission maxima were observed for bis-BODIPYs with furan and thiophene spacers as compared to bis-BODIPYs with phenylene or bulky aromatic spacers.}, + Author = {Kesavan, Praseetha E. and Das, Sudipta and Lone, Mohsin Y. and Jha, Prakash C. and Mori, Shigeki and Gupta, Iti}, + Date-Added = {2016-12-02 09:52:56 +0000}, + Date-Modified = {2016-12-02 09:53:03 +0000}, + Doi = {10.1039/C5DT01925G}, + Issue = {39}, + Journal = {Dalton Trans.}, + Pages = {17209--17221}, + Publisher = {The Royal Society of Chemistry}, + Title = {Bridged bis-BODIPYs: their synthesis{,} structures and properties}, + Url = {http://dx.doi.org/10.1039/C5DT01925G}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5DT01925G}} + +@article{Yu15, + Abstract = {We have synthesized a new family of directly-fused bisBODIPY BBP 1 through a key FeCl3-mediated intramolecular oxidative cyclodehydrogenation reaction and its derivatives 2 and 3 from the Knoevenagel reaction. These dyes display effective expansion of [small pi]-conjugation over the two BODIPYs due to their locked coplanar conformation{,} showing intriguing electrochemical and spectroscopic properties{,} such as intensive absorption/emission bands ranging from 676 to 877 nm and high photostability.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Li, Tingting and Wu, Qinghua and Miao, Wei and Wang, Jun and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2016-12-02 09:51:18 +0000}, + Date-Modified = {2016-12-02 09:51:27 +0000}, + Doi = {10.1039/C5CC07304A}, + Issue = {94}, + Journal = {Chem. Commun.}, + Pages = {16852--16855}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fusion and planarization of bisBODIPY: a new family of photostable near infrared dyes}, + Url = {http://dx.doi.org/10.1039/C5CC07304A}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC07304A}} + +@article{Zin16, + Author = {Zinna, Francesco and Bruhn, Torsten and Guido, Ciro A. and Ahrens, Johannes and Br{\"o}ring, Martin and Di Bari, Lorenzo and Pescitelli, Gennaro}, + Date-Added = {2016-12-02 09:49:54 +0000}, + Date-Modified = {2016-12-02 10:21:20 +0000}, + Doi = {10.1002/chem.201602684}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {atropisomeric biaryls, boron dipyrrin, chiroptical spectroscopy, luminescence, density functional calculations}, + Number = {45}, + Pages = {16089--16098}, + Title = {Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study}, + Url = {http://dx.doi.org/10.1002/chem.201602684}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201602684}} + +@article{Sta16, + Author = {Stachelek, Patrycja and Harriman, Anthony}, + Date-Added = {2016-12-02 09:49:33 +0000}, + Date-Modified = {2016-12-02 09:49:33 +0000}, + Doi = {10.1021/acs.jpca.6b08284}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27661763}, + Number = {41}, + Pages = {8104-8113}, + Title = {Electronic Communication in Closely Connected BODIPY-Based Bichromophores}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08284}} + +@article{Pat16, + Author = {Patalag, Lukas J. and Jones, Peter G. and Werz, Daniel B.}, + Date-Added = {2016-12-01 19:35:26 +0000}, + Date-Modified = {2016-12-01 19:35:32 +0000}, + Doi = {10.1002/anie.201606883}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY, dyes, fluorophores, luminescence, near-infrared}, + Number = {42}, + Pages = {13340--13344}, + Title = {BOIMPYs: Rapid Access to a Family of Red-Emissive Fluorophores and NIR Dyes}, + Url = {http://dx.doi.org/10.1002/anie.201606883}, + Volume = {55}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201606883}} + +@misc{zzz-wb97-2, + Date-Added = {2016-12-01 19:32:38 +0000}, + Date-Modified = {2016-12-01 19:32:38 +0000}, + Note = {Here, the selected solvents are: aectonitrile(ACN), benzene (Benz), chloroform (CHL), cyclohexane (CH), diethyleteher (DEE), dimethylsulfoxide (DMSO), ethanol (EtOH), heptane (Hept), hexane (Hex), methanol (MeOH), tetracholoroethane (TCE) and toluene (Tol)}} + +@article{Lee16, + Author = {Lee, Boran and Park, Byung Gyu and Cho, Wansang and Lee, Ho Yong and Olasz, Andr{\'a}s and Chen, Chun-Hsing and Park, Seung Bum and Lee, Dongwhan}, + Date-Added = {2016-12-01 19:32:11 +0000}, + Date-Modified = {2016-12-01 19:32:18 +0000}, + Doi = {10.1002/chem.201603837}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chelates, conjugation, fluorescent probes, imaging agents}, + Number = {48}, + Pages = {17321--17328}, + Title = {BOIMPY: Fluorescent Boron Complexes with Tunable and Environment-Responsive Light-Emitting Properties}, + Url = {http://dx.doi.org/10.1002/chem.201603837}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201603837}} + +@article{Zal16, + Author = {Zale{\'s}ny, Robert and Murugan, N. Arul and Tian, Guangjun and Medved', Miroslav and {\AA}gren, Hans}, + Date-Added = {2016-12-01 19:30:04 +0000}, + Date-Modified = {2019-06-22 11:37:34 +0200}, + Doi = {10.1021/acs.jpcb.5b09726}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Journal = {J. Phys. Chem. B}, + Number = {9}, + Pages = {2323-2332}, + Title = {First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex}, + Url = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}} + +@article{Hua15, + Author = {Huaulm\'e, Quentin and Mirloup, Antoine and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2016-12-01 19:27:29 +0000}, + Date-Modified = {2016-12-01 19:27:29 +0000}, + Doi = {10.1021/acs.orglett.5b00858}, + Eprint = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Journal = {Org. Lett.}, + Note = {PMID: 25898156}, + Number = {9}, + Pages = {2246-2249}, + Title = {Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts}, + Url = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.orglett.5b00858}} + +@article{Rho15, + Author = {Rhoda, Hannah M. and Chanawanno, Kullapa and King, Alexander J. and Zatsikha, Yuriy V. and Ziegler, Christopher J. and Nemykin, Victor N.}, + Date-Added = {2016-12-01 19:25:29 +0000}, + Date-Modified = {2016-12-01 19:25:39 +0000}, + Doi = {10.1002/chem.201504004}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BOPHY, density functional calculations, ferrocene, metal--metal coupling, mixed-valency}, + Number = {50}, + Pages = {18043--18046}, + Publisher = {WILEY-VCH Verlag}, + Title = {Unusually Strong Long-Distance Metal--Metal Coupling in Bis(ferrocene)-Containing BOPHY: An Introduction to Organometallic BOPHYs}, + Url = {http://dx.doi.org/10.1002/chem.201504004}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201504004}} + +@article{Wan15, + Abstract = {The first ultrafast study of the dimeric fluorescent BF2 dye BOPHY is presented. When compared to a structurally related BODIPY dye{,} similar photophysical dynamics are observed{,} including an intermediate kinetic component present in both dye types.}, + Author = {Wang, L. and Tamgho, I.-S. and Crandall, L. A. and Rack, J. J. and Ziegler, C. J.}, + Date-Added = {2016-12-01 19:24:39 +0000}, + Date-Modified = {2016-12-01 19:24:45 +0000}, + Doi = {10.1039/C4CP04737K}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2349--2351}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ultrafast dynamics of a new class of highly fluorescent boron difluoride dyes}, + Url = {http://dx.doi.org/10.1039/C4CP04737K}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04737K}} + +@article{Mir15, + Abstract = {The synthesis and characterization of bis(difluoroboryl)-1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazone functionalized with two lateral vinyl-thienyl modules and exhibiting strong absorption in the 400-800 nm window in thin films are reported. Bulk heterojunction solar cells assembled with these dyes and a fullerene derivative (PC71BM){,} using very small quantities of the additive diiodooctane{,} give a power conversion efficiency as high as 4.3% with short-circuit current values of 10.9 mA cm-2{,} an open-circuit voltage of 0.7 V and external quantum efficiencies higher than 70% over a broad range of wavelengths (580 to 720 nm).}, + Author = {Mirloup, A. and Huaulme, Q. and Leclerc, N. and Leveque, P. and Heiser, T. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2016-12-01 19:24:18 +0000}, + Date-Modified = {2016-12-01 19:24:25 +0000}, + Doi = {10.1039/C5CC05095B}, + Issue = {79}, + Journal = {Chem. Commun.}, + Pages = {14742--14745}, + Publisher = {The Royal Society of Chemistry}, + Title = {Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells}, + Url = {http://dx.doi.org/10.1039/C5CC05095B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC05095B}} + +@article{Jia15b, + Abstract = {Mono-substitutional bis(difluoroboron)1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) 3a with a (p-dimethylamino)styryl group in the [small alpha]-position was confirmed to be synthesized by the Knoevenagel-type condensation. Dimethylamino-containing BOPHY dye 3a is almost non-fluorescent by the ICT effect. Upon the protonation of the tertiary amine function of 3a{,} the strong fluorescence ([capital Phi]f = 0.98) was released and the fluorescence intensity was dramatically increased by one thousand fold. BOPHY 3a can be used as a pH probe.}, + Author = {Jiang, Xin-Dong and Su, Yajun and Yue, Shuai and Li, Chen and Yu, Haifeng and Zhang, Han and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2016-12-01 19:22:09 +0000}, + Date-Modified = {2016-12-01 19:22:25 +0000}, + Doi = {10.1039/C4RA15914D}, + Issue = {22}, + Journal = {RSC Adv.}, + Pages = {16735--16739}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of mono-(p-dimethylamino)styryl-containing BOPHY dye for a turn-on pH sensor}, + Url = {http://dx.doi.org/10.1039/C4RA15914D}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA15914D}} + +@article{Lu14, + Abstract = {This review focuses on classifying different types of long wavelength absorbing BODIPY dyes based on the wide range of structural modification methods that have been adopted{,} and on tabulating their spectral and photophysical properties. The structure-property relationships are analyzed in depth with reference to molecular modeling calculations{,} so that the effectiveness of the different structural modification strategies for shifting the main BODIPY spectral bands to longer wavelengths can be readily compared{,} along with their effects on the fluorescence quantum yield ([capital Phi]F) values. This should facilitate the future rational design of red/NIR region BODIPY dyes for a wide range of different applications.}, + Author = {Lu, Hua and Mack, John and Yang, Yongchao and Shen, Zhen}, + Date-Added = {2016-12-01 14:55:59 +0000}, + Date-Modified = {2016-12-01 14:56:30 +0000}, + Doi = {10.1039/C4CS00030G}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4778--4823}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structural modification strategies for the rational design of red/NIR region BODIPYs}, + Url = {http://dx.doi.org/10.1039/C4CS00030G}, + Volume = {43}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00030G}} + +@article{Zia16, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2016-11-24 06:40:29 +0000}, + Date-Modified = {2017-01-18 03:20:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4966920}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174305}, + Title = {GW-BSE Approach on S1 Vertical Transition Energy of Large Charge Transfer Compounds: A Performance Assessment}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4966920}} + +@misc{zzz-bset-1, + Date-Added = {2016-10-24 18:10:51 +0000}, + Date-Modified = {2016-10-24 18:10:51 +0000}, + Note = {In that reference, other molecules for which TBE values were determined for the singlet states but not triplet states, e.g., the DNA bases, were included in the set, so that a perfectly balanced comparison is not possible.}} + +@article{Las15, + Abstract = {Going from photochromic compounds presenting a single switchable function to multi-addressable photochromic multimers remains an extremely difficult task notably because the interactions of several photochromic units through a linker generally result in a substantial loss of photoactivity. Due to their size and the intrinsic complexity of their electronic structure{,} coupled photochromes also constitute a fundamental challenge for theoretical chemistry. We present here an effective curve-crossing model that{,} used in connection with easily accessible ab initio data{,} allows a first understanding of the difficulty to obtain efficient multiphotochromes. Indeed{,} we demonstrate that extra crossing points{,} specific to multiphotochromes{,} have to be passed to ensure reactivity. In addition{,} the proposed approach allows the definition of an intuitive tilt criterion that can be used to screen a large number of substitution patterns and hence help in the design of new compounds{,} an aspect that is also developed here. The compatibility of this tilt criterion with previously proposed static Franck-Condon parameters is discussed as well.}, + Author = {Lasorne, Benjamin and Fihey, Arnaud and Mendive-Tapia, David and Jacquemin, Denis}, + Date-Added = {2016-10-12 19:18:26 +0000}, + Date-Modified = {2016-10-12 19:18:33 +0000}, + Doi = {10.1039/C5SC01960E}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {5695--5702}, + Publisher = {The Royal Society of Chemistry}, + Title = {A curve-crossing model to rationalize and optimize diarylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC01960E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC01960E}} + +@article{Law92, + Author = {Law, Kock Yee and Bailey, F. Court}, + Date-Added = {2016-10-12 05:47:12 +0000}, + Date-Modified = {2016-10-12 05:47:12 +0000}, + Doi = {10.1021/jo00038a010}, + Eprint = {http://dx.doi.org/10.1021/jo00038a010}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {3278-3286}, + Title = {Squaraine chemistry. Synthesis, characterization, and optical properties of a class of novel unsymmetrical squaraines: [4-(dimethylamino)phenyl](4'-methoxyphenyl)squaraine and its derivatives}, + Url = {http://dx.doi.org/10.1021/jo00038a010}, + Volume = {57}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo00038a010}} + +@article{San03b, + Abstract = {The quantum yields for singlet oxygen generation of several squarylium cyanine dyes derived from benzothiazole, benzoselenazole and quinoline, displaying absorption within the so-called ``phototherapeutic window'' (600--1000 nm), were determined, envisioning their potential usefulness for photodynamic therapy (PDT). The determination was performed by a direct method measuring the luminescence decay of the dyes in the near infrared. Considering the absorption and the quantum yields displayed by some of the dyes, these seemed to be potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-12 05:45:20 +0000}, + Date-Modified = {2016-10-12 05:45:31 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {3}, + Pages = {159 - 161}, + Title = {Singlet oxygen generation ability of squarylium cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Volume = {160}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}} + +@article{Kuk99, + Abstract = {A novel symmetrical squaraine derivative with two phenylboronic acid functions has been synthesized. This compound detects carbohydrates in aqueous solutions with a fluorescence intensity increase. The emission maximum is at 645 nm with a γ-band shoulder at 695 nm, making this the first example of a near \{IR\} emitting carbohydrate chemosensor. }, + Author = {Basak Kukrer and Engin U. Akkaya}, + Date-Added = {2016-10-12 05:44:02 +0000}, + Date-Modified = {2016-10-12 05:44:20 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Oxocarbon acids and derivatives}, + Number = {51}, + Pages = {9125--9128}, + Title = {Red to near \{IR\} fluorescent signalling of carbohydrates}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Volume = {40}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}} + +@article{Bon04b, + Abstract = {Various derivatives of 2-phenylpyrrole were condensed with squaric acid to give the corresponding squaraines. The products are drawn with the anti geometry rather than the syn geometry generally shown in the past: the arguments for this formulation are given, including the analogy with 2,5-bis(4-ethyl-3,5-dimethylpyrrol-2-yl)-1,4-benzoquinone, for which an X-ray structure is presented. Solutions of the new bis(5-arylpyrrol-2-yl)squaraines have intense, sharp absorption bands shifted to the red. Condensation of squaric acid with arylpyrroles possessing fused ring systems, and condensation with 2-styrylpyrrole, gave chromophores with high values for λmax and É›max. Certain of these chromophores appear to be suitable for further structural elaboration to give materials having potential in optoelectronic and photodynamic applications. }, + Author = {Raymond Bonnett and Majid Motevalli and Jason Siu}, + Date-Added = {2016-10-12 05:41:58 +0000}, + Date-Modified = {2016-10-12 05:42:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2004.07.023}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Red-absorbing dyes}, + Number = {40}, + Pages = {8913--8918}, + Title = {Squaraines based on 2-arylpyrroles}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Volume = {60}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2004.07.023}} + +@article{Law87, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-10 11:53:06 +0000}, + Date-Modified = {2016-10-11 07:21:28 +0000}, + Doi = {10.1021/j100304a012}, + Eprint = {http://dx.doi.org/10.1021/j100304a012}, + Journal = {J. Phys. Chem.}, + Number = {20}, + Pages = {5184-5193}, + Title = {Squaraine Chemistry: Effects of Structural Changes on the Absorption and Multiple Fluorescence Emission of Bis[4-(Dimethylamino)Phenyl]Squaraine and Its Derivatives}, + Url = {http://dx.doi.org/10.1021/j100304a012}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100304a012}} + +@article{Kam92, + Author = {Kamat, Prashant V. and Das, Suresh and Thomas, K. George and George, Manapurathu V.}, + Date-Added = {2016-10-10 11:38:35 +0000}, + Date-Modified = {2016-10-11 07:21:56 +0000}, + Doi = {10.1021/j100180a038}, + Eprint = {http://dx.doi.org/10.1021/j100180a038}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {195-199}, + Title = {Photochemistry of Squaraine Dyes. 1. Excited Singlet, Triplet, and Redox States of Bis[4-(Dimethylamino)Phenyl]Squaraine and Bis[4-(Dimethylamino)-2-Hydroxyphenyl]Squaraine}, + Url = {http://dx.doi.org/10.1021/j100180a038}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100180a038}} + +@article{Pec13, + Author = {Peceli, Davorin and Hu, Honghua and Fishman, Dmitry A. and Webster, Scott and Przhonska, Olga V. and Kurdyukov, Vladimir V. and Slominsky, Yurii L. and Tolmachev, Alexey I. and Kachkovski, Alexey D. and Gerasov, Andrey O. and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-10 11:37:24 +0000}, + Date-Modified = {2016-10-11 07:21:13 +0000}, + Doi = {10.1021/jp400276g}, + Eprint = {http://dx.doi.org/10.1021/jp400276g}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2333-2346}, + Title = {Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues}, + Url = {http://dx.doi.org/10.1021/jp400276g}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400276g}} + +@article{Pat92, + Abstract = {Singlet and triplet excited states of 4-(4-acetyl-3{,}5-dimethylpyrrolium-2-ylidene)-2-(4-acetyl-3{,}5-dimethylpyrrol-2-yl)-3-oxocyclobut-1-en-1-one (SQ) have been investigated by picosecond and nanosecond laser flash photolysis. Both singlet and triplet excited states of SQ have distinct absorption bands in the visible region. The fluorescence yields and singlet lifetimes were higher in CHCl(= 0.08{,} = 222 ps) than in polar solvents such as CHCN (= 0.04{,} < 100 ps). The triplet excited states of the dye were characterized by both direct excitation ([curly or open phi]= 0.02 in CHCl) and T-T sensitization models. The oxidized (SQ) and reduced (SQ) forms of the dye exhibited absorption maxima at 505 nm (in CHCl) and 435 nm (in acetonitrile). The results of the photoelectrochemical reduction of SQ in colloidal TiO suspension are also presented.}, + Author = {Patrick, Brian and George, M. V. and Kamat, P. V. and Das, S. and Thomas, K. G.}, + Date-Added = {2016-10-10 11:22:37 +0000}, + Date-Modified = {2016-10-11 07:20:32 +0000}, + Doi = {10.1039/FT9928800671}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {671--676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photochemistry of Squaraine Dyes: Excited States and Reduced and Oxidized Forms of 4-(4-Acetyl-3{,}5-Dimethylpyrrolium-2-Ylidene)-2-(4-Acetyl-3{,}5-Dimethylpyrrol-2-Yl)-3-Oxocyclobut-1-En-1-Olate}, + Url = {http://dx.doi.org/10.1039/FT9928800671}, + Volume = {88}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9928800671}} + +@article{Bev05, + Author = {Beverina, Luca and Abbotto, Alessandro and Landenna, Mirko and Cerminara, Michele and Tubino, Riccardo and Meinardi, Francesco and Bradamante, Silvia and Pagani, Giorgio A.}, + Date-Added = {2016-10-10 11:09:27 +0000}, + Date-Modified = {2016-10-11 07:38:36 +0000}, + Doi = {10.1021/ol0516871}, + Eprint = {http://dx.doi.org/10.1021/ol0516871}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {4257-4260}, + Title = {New Ï€-Extended Water-Soluble Squaraines as Singlet Oxygen Generators}, + Url = {http://dx.doi.org/10.1021/ol0516871}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol0516871}} + +@article{Mal16, + Author = {Maltese, Vito and Cospito, Sante and Beneduci, Amerigo and De Simone, Bruna Clara and Russo, Nino and Chidichimo, Giuseppe and Janssen, Ren{\'e} A. J.}, + Date-Added = {2016-10-08 17:29:57 +0000}, + Date-Modified = {2016-10-08 17:30:13 +0000}, + Doi = {10.1002/chem.201601281}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, density functional calculations, electrochemistry, radical ions, squaraines}, + Number = {29}, + Pages = {10179--10186}, + Title = {Electro-optical Properties of Neutral and Radical Ion Thienosquaraines}, + Url = {http://dx.doi.org/10.1002/chem.201601281}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201601281}} + +@article{Pro13b, + Abstract = {The reaction of squaric acid with excess 3-methylimidazo[1,5-a]pyridine afforded almost exclusively the corresponding semisquaraine. The later underwent condensation with several heterocyclic compounds possessing active methyl groups, forming a novel class of unsymmetrical squaraines. The spectral properties of the obtained dyes were investigated and quantum-chemical calculations were performed to examine the dependence of the electronic structure and electron transitions on the molecular constitution of the dyes. The oxygen-generation ability of the new dyes was accessed by the 1,3-diphenylisobenzofuran (DPBF) quenching method, envisioning their potential use as sensitizers for photodynamic therapy (PDT). }, + Author = {Yaroslav Prostota and Oleksiy D. Kachkovsky and Lucinda V. Reis and Paulo F. Santos}, + Date-Added = {2016-10-08 17:29:26 +0000}, + Date-Modified = {2016-10-08 17:51:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {DPBF}, + Number = {2}, + Pages = {554--562}, + Title = {New Unsymmetrical Squaraine Dyes Derived from Imidazo[1,5-a]pyridine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Volume = {96}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}} + +@article{Liu15, + Abstract = {A new strategy of obtaining large Stokes shift squaraine dyes is reported. Archetypal near infrared squaraines typically have very sharp absorption peaks and small Stokes shifts due to their very rigid ground and excited state molecular structures. TDDFT calculations revealed that large Stokes shift in squaraines can be reached by structural relaxation of the excited state. We achieved Stokes shifts of 90 nm by introducing a dibutyl-aniline side group and an electron withdrawing dicyano group to the squarate core. Wavefunction analysis indicates that that steric interactions and mesomeric effects in the ground and excited states of squaraines are crucial in determining the Stokes shift of the dye.}, + Author = {Liu, Xiaoqian and Cho, Bokun and Chan, Li-Yan and Kwan, Wei Lek and Ken Lee, Chi-Lik}, + Date-Added = {2016-10-08 17:28:48 +0000}, + Date-Modified = {2016-10-08 17:50:58 +0000}, + Doi = {10.1039/C5RA18998E}, + Issue = {129}, + Journal = {RSC Adv.}, + Pages = {106868--106876}, + Publisher = {The Royal Society of Chemistry}, + Title = {Development of Asymmetrical near Infrared Squaraines with Large Stokes Shift}, + Url = {http://dx.doi.org/10.1039/C5RA18998E}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA18998E}} + +@article{Cha15, + Abstract = {Keeping in view to suggest one more class of molecules in order to make a choice and assessment of exchange-correlation (XC) functionals{,} symmetrical squarylium dye (SQ) derivatives have been considered and Le Bahers{'}s diagnostic indexes have been applied to study the electronic transition character of these molecular systems through TD-DFT and SAC-CI methods. Unlike calculated absorption using SAC-CI{,} the TD-DFT results do not match with experimental absorption data. However{,} the diagnostic indexes obtained with TD-DFT and SAC-CI are apparently similar for all methods. This indicates that care should be taken while choosing XC functionals and assessing the nature of electronic transitions of a specific class of molecules. The centroids of charges associated with the density increase and depletion regions are localized on the central C4 ring and carbonyl groups and with a small extension up to side aromatic substitution of the SQ dye derivative. Hence{,} the electronic transition occurring in this class of molecules is confined mainly within the central part of molecule. This is in contrast to donor-acceptor-donor type structure in which the charge depletion region is expected at side aromatic substitution of the molecule. The small values of calculated transferred charge (qCT) upon excitation lend support to the theory that the electronic transition in this class of molecules is not CT excitation. This is in agreement with our earlier finding that biradicaloid character and orbital interactions play a key role in their NIR absorption. Hence{,} highly correlated{,} single reference and a multi-determinant SAC-CI method is able to explain the nature of electronic excitations in these molecules rather than TD-DFT with various types of XC functionals.}, + Author = {Krishna Chaitanya, G. and Puyad, Avinash L. and Bhanuprakash, K.}, + Date-Added = {2016-10-08 17:28:21 +0000}, + Date-Modified = {2016-10-08 17:50:32 +0000}, + Doi = {10.1039/C4RA10649K}, + Issue = {24}, + Journal = {RSC Adv.}, + Pages = {18813--18821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge Transfer or Biradicaloid Character: Assessing TD-DFT and SAC-CI for Squarylium Dye Derivatives}, + Url = {http://dx.doi.org/10.1039/C4RA10649K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10649K}} + +@article{Ron11, + Author = {Ronchi, Elisabetta and Ruffo, Riccardo and Rizzato, Silvia and Albinati, Alberto and Beverina, Luca and Pagani, Giorgio A.}, + Date-Added = {2016-10-08 17:27:51 +0000}, + Date-Modified = {2016-10-08 17:50:12 +0000}, + Doi = {10.1021/ol201093t}, + Eprint = {http://dx.doi.org/10.1021/ol201093t}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3166--3169}, + Title = {Regioselective Synthesis of 1,2- vs 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1021/ol201093t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol201093t}} + +@article{Alb14b, + Author = {Alberto, Marta E. and Mazzone, Gloria and Quartarolo, Angelo D. and Fortes Ramos Sousa, Flavio and Sicilia, Emilia and Russo, Nino}, + Date-Added = {2016-10-08 17:27:17 +0000}, + Date-Modified = {2016-10-08 17:49:55 +0000}, + Doi = {10.1002/jcc.23725}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {squaraines, time-dependent density functional theory, photodynamic therapy, long-range corrected hybrid functionals, spin-orbit matrix elements}, + Number = {29}, + Pages = {2107--2113}, + Title = {Electronic Spectra and Intersystem Spin-Orbit Coupling in 1,2- and 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1002/jcc.23725}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23725}} + +@article{Els14, + Author = {El-Shishtawy, R. M. and Elroby, S. A. and Asiri, A. M. and Hilal, R. H.}, + Date-Added = {2016-10-08 17:04:22 +0000}, + Date-Modified = {2016-10-08 17:05:17 +0000}, + Journal = {Int. J. Photoenergy}, + Pages = {136893}, + Title = {Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties}, + Year = {2014}} + +@article{Xu10, + Abstract = {The ground-state geometries, electronic structures, and electronic absorption spectra of symmetrical squaraine dyes SQ1--SQ4 were investigated using density functional theory and time-dependent DFT at the B3LYP level. The calculated geometries indicate that strong conjugation effects occur in the dyes. The highest occupied molecular orbital energy levels were calculated to be --4.95, --5.22, --5.09, and --5.06 eV, and the lowest unoccupied molecular orbital energies were --2.72, --3.05, --2.80, and --2.80 eV for SQ1--SQ4, respectively. Taking the conduction band energy of TiO2 into account, these data reveal the sensitized mechanism: the interfacial electron transfer between the semiconductor TiO2 electrode and the dye sensitizers SQ1--SQ4 are electron-injection processes from excited dyes to the semiconductor conduction band. The intense calculated absorption bands are assigned to $\pi$ {\textrightarrow} $\pi$* transitions, which exhibit appreciable blue-shift compared with the experimental absorption maxima due to the inherent approximations in the TD-DFT.}, + Author = {Xu, Jie and Zhang, Hui and Wang, Lei and Liang, Guijie and Wang, Luoxin and Shen, Xiaolin and Xu, Weilin}, + Date-Added = {2016-10-08 15:17:38 +0000}, + Date-Modified = {2016-10-08 17:51:08 +0000}, + Doi = {10.1007/s00706-010-0298-0}, + Issn = {1434-4475}, + Journal = {Monatsh. Chem.}, + Number = {5}, + Pages = {549--555}, + Title = {DFT and TD-DFT Studies on Symmetrical Squaraine Dyes for Nanocrystalline Solar Cells}, + Url = {http://dx.doi.org/10.1007/s00706-010-0298-0}, + Volume = {141}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00706-010-0298-0}} + +@article{Big86, + Abstract = {The ground- and excited-state electronic structure of the highly polar squaraine dye bis(4-dimethylaminophenyl)squaraine, or 2,4-bis(4-dimethylaminophenyl)cyclobutadienediylium-1,3-diolate, is addressed using the MNDO and CNDO/S(S + DES CI) semi-empirical molecular orbital approximations. MNDO geometry optimizations indicate a distinct polyene-like singleî—¸double bondlength alternation. Such ``quinoid'' character is significantly enhanced when explicit solvent/solute interactions (complexation) were considered. The ``quinoid'' model yields Sn ↠S0 energy and transition intensity profiles in essential accord with the detailed UV/VIS solution-phase absorption spectrum above 2500 {\AA}. Properties of the model squaraine are compared and contrasted to those of the underlying or ``parent'' straight-chain polymethine cyanine (CH3)2 NCH(CH)10 N(CH3)+2. The intense long-wavelength transition of the squaraine is considerably less sensitive to correlation or configuration mixing than the corresponding cyanine transition. S1 ↠S0 intramolecular charge-transfer character is discussed and referenced to solvent sensitive absorption properties of the model D+-A-- molecule p-nitroaniline (PNA).}, + Author = {Richard W. Bigelow and Hans-Joachim Freund}, + Date-Added = {2016-10-08 14:59:42 +0000}, + Date-Modified = {2016-10-08 17:49:27 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {159--174}, + Title = {An MNDO and CNDO/S(S + DES CI) Study On the Structural and Electronic Properties of a Model Squaraine Dye and Related Cyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Volume = {107}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}} + +@article{Bal16, + Author = {Ballestas-Barrientos, Alfonso R. and Woodward, Adam W. and Moreshead, William V. and Bondar, Mykhailo V. and Belfield, Kevin D.}, + Date-Added = {2016-10-03 06:58:13 +0000}, + Date-Modified = {2016-10-03 06:58:13 +0000}, + Doi = {10.1021/acs.jpcc.6b00143}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Journal = {J. Phys. Chem. C}, + Number = {14}, + Pages = {7829-7838}, + Title = {Synthesis and Linear and Nonlinear Photophysical Characterization of Two Symmetrical Pyrene-Terminated Squaraine Derivatives}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}} + +@article{Liu16, + Author = {Liu, Taihong and Bondar, Mykhailo V. and Belfield, Kevin D. and Anderson, Dane and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-03 06:57:30 +0000}, + Date-Modified = {2016-10-03 06:57:30 +0000}, + Doi = {10.1021/acs.jpcc.6b02446}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {11099-11110}, + Title = {Linear Photophysics and Femtosecond Nonlinear Spectroscopy of a Star-Shaped Squaraine Derivative with Efficient Two-Photon Absorption}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}} + +@article{Cey16, + Abstract = {The linear and nonlinear optical properties of a series of oligomeric squaraine dyes were investigated by one-photon absorption spectroscopy (1PA) and two-photon absorption (2PA) induced fluorescence spectroscopy. The superchromophores are based on two indolenine squaraine dyes with transoid (SQA) and cisoid configuration (SQB). Using these monomers{,} linear dimers and trimers as well as star-shaped trimers and hexamers with benzene or triphenylamine cores were synthesised and investigated. The red-shifted and intensified 1PA spectra of all superchromophores could well be explained by exciton coupling theory. In the linear chromophore arrangements we also found superradiance of fluorescence but not in the branched systems. Furthermore{,} the 2PA showed enhanced cross sections for the linear oligomers but only additivity for the branched systems. This emphasizes that the enhancement of the 2PA cross section in the linear arrangements is probably caused by orbital interactions of higher excited configurations.}, + Author = {Ceymann, Harald and Rosspeintner, Arnulf and Schreck, Maximilian H. and Mutzel, Carina and Stoy, Andreas and Vauthey, Eric and Lambert, Christoph}, + Date-Added = {2016-10-03 06:56:03 +0000}, + Date-Modified = {2016-10-08 17:48:53 +0000}, + Doi = {10.1039/C6CP02312F}, + Issue = {24}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16404--16413}, + Publisher = {The Royal Society of Chemistry}, + Title = {Cooperative Enhancement Versus Additivity of Two-Photon-Absorption Cross Sections in Linear and Branched Squaraine Superchromophores}, + Url = {http://dx.doi.org/10.1039/C6CP02312F}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP02312F}} + +@article{Maz14, + Author = {Mazzeo, M. and Genco, A. and Gambino, S. and Ballarini, D. and Mangione, F. and Di Stefano, O. and Patan{\`e}, S. and Savasta, S. and Sanvitto, D. and Gigli, G.}, + Date-Added = {2016-10-02 17:37:40 +0000}, + Date-Modified = {2016-10-08 17:44:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4882422}, + Eid = 233303, + Journal = {Appl. Phys. Lett.}, + Number = {23}, + Title = {Ultrastrong Light-Matter Coupling in Electrically Doped Microcavity Organic Light Emitting Diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Volume = {104}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4882422}} + +@article{Dha16, + Author = {Jayaram, Dhanya T. and Ramos-Romero, Sara and Shankar, Balaraman H. and Garrido, Cristina and Rubio, Nuria and Sanchez-Cid, Lourdes and G{\'o}mez, Salvador Borros and Blanco, Jeronimo and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:32:14 +0000}, + Date-Modified = {2016-10-08 17:44:24 +0000}, + Doi = {10.1021/acschembio.5b00537}, + Eprint = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Journal = {ACS Chem. Biol.}, + Number = {1}, + Pages = {104--112}, + Title = {In Vitro and in Vivo Demonstration of Photodynamic Activity and Cytoplasm Imaging through TPE Nanoparticles}, + Url = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Volume = {11}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acschembio.5b00537}} + +@article{Ser16, + Abstract = {Abstract We report the synthesis and characterization of a series of symmetrical indolenine-based squaraine dyes along with the evaluation of their singlet oxygen generation efficiency. The photodynamic activity of these new photosensitizers has been evaluated on a human tumor fibrosarcoma (HT-1080) cell line. The cytotoxicity increased over time and is induced by the photoactivation of bromo (Br--C4) and iodio (I--C4) long carbon chain squaraine dyes and the consequent increase in reactive oxygen species (ROS) production (p < 0.001), which leads to necrosis 6 h after treatment. Induction of cytochrome c release, \{DNA\} damage and up-regulation of GPX1, \{NQO1\} and \{SOD2\} mRNA gene expression after \{PDT\} were investigated. }, + Author = {Loredana Serpe and Silvano Ellena and Nadia Barbero and Federica Foglietta and Federica Prandini and Maria Pia Gallo and Renzo Levi and Claudia Barolo and Roberto Canaparo and Sonja Visentin}, + Date-Added = {2016-10-02 17:30:33 +0000}, + Date-Modified = {2016-10-08 17:43:22 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}, + Issn = {0223-5234}, + Journal = {Eur. J. Med. Chem.}, + Keywords = {Cancer}, + Pages = {187--197}, + Title = {Squaraines Bearing Halogenated Moieties as Anticancer Photosensitizers: Synthesis, Characterization and Biological Evaluation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Volume = {113}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}} + +@article{Abr16, + Abstract = {Photodynamic therapy (PDT) was discovered more than 100~years ago, and has since become a well-studied therapy for cancer and various non-malignant diseases including infections. PDT uses photosensitizers (PSs, non-toxic dyes) that are activated by absorption of visible light to initially form the excited singlet state, followed by transition to the long-lived excited triplet state. This triplet state can undergo photochemical reactions in the presence of oxygen to form reactive oxygen species (including singlet oxygen) that can destroy cancer cells, pathogenic microbes and unwanted tissue. The dual-specificity of PDT relies on accumulation of the PS in diseased tissue and also on localized light delivery. Tetrapyrrole structures such as porphyrins, chlorins, bacteriochlorins and phthalocyanines with appropriate functionalization have been widely investigated in PDT, and several compounds have received clinical approval. Other molecular structures including the synthetic dyes classes as phenothiazinium, squaraine and BODIPY (boron-dipyrromethene), transition metal complexes, and natural products such as hypericin, riboflavin and curcumin have been investigated. Targeted PDT uses PSs conjugated to antibodies, peptides, proteins and other ligands with specific cellular receptors. Nanotechnology has made a significant contribution to PDT, giving rise to approaches such as nanoparticle delivery, fullerene-based PSs, titania photocatalysis, and the use of upconverting nanoparticles to increase light penetration into tissue. Future directions include photochemical internalization, genetically encoded protein PSs, theranostics, two-photon absorption PDT, and sonodynamic therapy using ultrasound.ALA, 5-aminolaevulinic acid; aPDI, antimicrobial photodynamic inactivation; BODIPY, boron-dipyrromethene; DLI, drug{\textendash}light interval; EPR, enhanced permeability and retention; ER, endoplasmic reticulum; HpD, haematoporphyrin derivative; LDL, low-density lipoprotein; 2PA, two-photon absorption; PCI, photochemical internalization; PDT, photodynamic therapy; PS, photosensitizer; ROS, reactive oxygen species; SDT, sonodynamic therapy}, + Author = {Abrahamse, Heidi and Hamblin, Michael~R.}, + Date-Added = {2016-10-02 17:29:56 +0000}, + Date-Modified = {2016-10-08 17:43:02 +0000}, + Doi = {10.1042/BJ20150942}, + Eprint = {http://www.biochemj.org/content/473/4/347.full.pdf}, + Issn = {0264-6021}, + Journal = {Biochem. J.}, + Number = {4}, + Pages = {347--364}, + Publisher = {Portland Press Limited}, + Title = {New Photosensitizers for Photodynamic Therapy}, + Url = {http://www.biochemj.org/content/473/4/347}, + Volume = {473}, + Year = {2016}, + Bdsk-Url-1 = {http://www.biochemj.org/content/473/4/347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1042/BJ20150942}} + +@article{Tia02, + Author = {Tian, Minquan and Furuki, Makoto and Iwasa, Izumi and Sato, Yasuhiro and Pu, Lyong Sun and Tatsuura, Satoshi}, + Date-Added = {2016-10-02 17:24:12 +0000}, + Date-Modified = {2016-10-02 17:24:12 +0000}, + Doi = {10.1021/jp013698r}, + Eprint = {http://dx.doi.org/10.1021/jp013698r}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4370-4376}, + Title = {Search for Squaraine Derivatives That Can Be Sublimed without Thermal Decomposition}, + Url = {http://dx.doi.org/10.1021/jp013698r}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp013698r}} + +@article{Che14c, + Author = {Chen, Guo and Sasabe, Hisahiro and Sasaki, Yusuke and Katagiri, Hiroshi and Wang, Xiao-Feng and Sano, Takeshi and Hong, Ziruo and Yang, Yang and Kido, Junji}, + Date-Added = {2016-10-02 17:21:22 +0000}, + Date-Modified = {2016-10-02 17:21:27 +0000}, + Doi = {10.1021/cm4034929}, + Eprint = {http://dx.doi.org/10.1021/cm4034929}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {1356--1364}, + Title = {A Series of Squaraine Dyes: Effects of Side Chain and the Number of Hydroxyl Groups on Material Properties and Photovoltaic Performance}, + Url = {http://dx.doi.org/10.1021/cm4034929}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cm4034929}} + +@article{An14, + Author = {An, Qiaoshi and Zhang, Fujun and Li, Lingliang and Wang, Jian and Zhang, Jian and Zhou, Lingyu and Tang, Weihua}, + Date-Added = {2016-10-02 17:20:14 +0000}, + Date-Modified = {2016-10-08 17:48:12 +0000}, + Doi = {10.1021/am500074s}, + Eprint = {http://dx.doi.org/10.1021/am500074s}, + Journal = {ACS App. Mat. Int.}, + Number = {9}, + Pages = {6537--6544}, + Title = {Improved Efficiency of Bulk Heterojunction Polymer Solar Cells by Doping Low-Bandgap Small Molecules}, + Url = {http://dx.doi.org/10.1021/am500074s}, + Volume = {6}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am500074s}} + +@article{Ume14, + Author = {Keitaro Imezawa and Daniel Citterio and Koji Suzuki}, + Date-Added = {2016-10-02 17:19:11 +0000}, + Date-Modified = {2016-10-02 17:19:11 +0000}, + Doi = {10.2116/analsci.30.327}, + Journal = {Anal. Sc.}, + Number = {3}, + Pages = {327--349}, + Title = {New Trends in Near-Infrared Fluorophores for Bioimaging}, + Volume = {30}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.2116/analsci.30.327}} + +@article{Lee15, + Abstract = {Dye-sensitized solar cells (DSSCs) are fabricated using low-cost materials and a simple fabrication process; these advantages make them attractive candidates for research on next generation solar cells. In this type of solar cell{,} dye-sensitized metal oxide electrodes play an important role for achieving high performance since the porous metal oxide films provide large specific surface area for dye loading and the dye molecule possesses broad absorption covering the visible region or even part of the near-infrared (NIR). Recently{,} metal-free sensitizers have made great progress and become the most potential alternatives. This review mainly focuses on recent progress in metal-free sensitizers for applications in DSSCs. Besides{,} we also briefly report DSSCs with near-infrared (NIR) organic sensitizers{,} which provide the possibility to extend the absorption threshold of the sensitizers in the NIR region. Finally{,} special consideration has been paid to panchromatic engineering{,} co-sensitization{,} a key technique to achieve whole light absorption for improving the performance of DSSCs.}, + Author = {Lee, Chuan-Pei and Lin, Ryan Yeh-Yung and Lin, Lu-Yin and Li, Chun-Ting and Chu, Te-Chun and Sun, Shih-Sheng and Lin, Jiann T. and Ho, Kuo-Chuan}, + Date-Added = {2016-10-02 17:18:08 +0000}, + Date-Modified = {2016-10-08 17:48:32 +0000}, + Doi = {10.1039/C4RA16493H}, + Issue = {30}, + Journal = {RSC Adv.}, + Pages = {23810-23825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent Progress in Organic Sensitizers for Dye-Sensitized Solar Cells}, + Url = {http://dx.doi.org/10.1039/C4RA16493H}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA16493H}} + +@article{Gal15, + Abstract = {This Tutorial Review provides a short survey of anion sensing by small molecule anion receptors{,} molecular ensembles and chemodosimeters. The review highlights the many different mechanisms and approaches employed by supramolecular chemists for anion sensing and the wide structural variety present in these systems.}, + Author = {Gale, Philip A. and Caltagirone, Claudia}, + Date-Added = {2016-10-02 17:16:50 +0000}, + Date-Modified = {2016-10-08 17:45:55 +0000}, + Doi = {10.1039/C4CS00179F}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4212-4227}, + Publisher = {The Royal Society of Chemistry}, + Title = {Anion Sensing by Small Molecules and Molecular Ensembles}, + Url = {http://dx.doi.org/10.1039/C4CS00179F}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00179F}} + +@article{Ane14, + Author = {Anees, Palapuravan and Sreejith, Sivaramapanicker and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 17:15:54 +0000}, + Date-Modified = {2016-10-08 17:45:23 +0000}, + Doi = {10.1021/ja503850b}, + Eprint = {http://dx.doi.org/10.1021/ja503850b}, + Journal = {J. Am. Chem. Soc.}, + Number = {38}, + Pages = {13233-13239}, + Title = {Self-Assembled Near-Infrared Dye Nanoparticles as a Selective Protein Sensor by Activation of a Dormant Fluorophore}, + Url = {http://dx.doi.org/10.1021/ja503850b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503850b}} + +@article{Gao14, + Abstract = {Abstract Extensive efforts have been devoted to the development of near-infrared (NIR) dye-based imaging probes and/or photothermal agents for cancer theranostics in vivo. However, the intrinsic chemical instability and self-aggregation properties of \{NIR\} dyes in physiological condition limit their widely applications in the pre-clinic study in living animals. Squaraine dyes are among the most promising \{NIR\} fluorophores with high absorption coefficiencies, bright fluorescence and photostability. By introducing dicyanovinyl groups into conventional squaraine (SQ) skeleton. These acceptor-substituted \{SQ\} dyes not only show superior \{NIR\} fluorescence properties (longer wavelength, higher quantum yield) but also exhibit more chemical robustness. In this work, we demonstrated highly stable and biocompatible supramolecular adducts of \{SQ\} and the natural carrier protein, i.e., bovine serum albumin (BSA) (SQ⊂BSA) for tumor targeted imaging and photothermal therapy in vivo. \{SQ\} was selectively bound to \{BSA\} hydrophobic domain via hydrophobic and hydrogen bonding interactions with up to 80-fold enhanced fluorescence intensity. By covalently conjugating target ligands to BSA, the SQ⊂BSA was capable of targeting tumor sites and allowed for monitoring the time-dependent biodistribution of SQ⊂BSA, which consequently determined the protocol of photothermal therapy in vivo. We envision that this supramolecular strategy for selectively binding functional imaging agents and/or drugs into human serum albumin might potentially utilize in the preclinical and even clinic studies in the future. }, + Author = {Fu-Ping Gao and Yao-Xin Lin and Li-Li Li and Ya Liu and Ulrich Mayerh{\"o}ffer and Peter Spenst and Ji-Guo Su and Jing-Yuan Li and Frank W{\"u}rthner and Hao Wang}, + Date-Added = {2016-10-02 17:14:00 +0000}, + Date-Modified = {2016-10-08 17:40:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Photothermal therapy}, + Number = {3}, + Pages = {1004--1014}, + Title = {Upramolecular Adducts of Squaraine and Protein for Non- Invasive Tumor Imaging and Photothermal Therapy in Vivo}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}} + +@article{Mor01, + Abstract = {An organic light-emitting diode (OLED) with a squarylium dye-doped aluminium quinoline (Alq3) emission layer prepared by vapor deposition method has a pure red emission. However, since its luminance and electroluminescence (EL) efficiency is poor, the authors attended to improve the EL efficiency by doping a photosensitizer dye (a styryl dye, DCM) in an emission layer. The EL efficiency and luminance of DCM- and Sq-doped OLEDs are 2--3 times higher than those of only Sq-doped OLEDs. It was found that the excited energy is transferred from Alq3 to Sq through DCM.}, + Author = {Tatsuo Mori and Hyeong-Gweon Kim and Teruyoshi Mizutani and Duck-Chool Lee}, + Date-Added = {2016-10-02 17:11:28 +0000}, + Date-Modified = {2016-10-02 17:11:36 +0000}, + Journal = {Jap. J. Appl. Phys.}, + Number = {9R}, + Pages = {5346}, + Title = {Electroluminescent Properties in Organic Light-Emitting Diode Doped with Two Guest Dyes}, + Url = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}} + +@article{Hwa98, + Author = {Seok Hwan Hwang and Nok Kyung Kim and Kwang Nak Koh and Sung Hoon Kim}, + Date-Added = {2016-10-02 17:08:29 +0000}, + Date-Modified = {2016-10-02 17:08:46 +0000}, + Doi = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {organic photoreceptor}, + Number = {4}, + Pages = {359--369}, + Title = {Absorption Spectra and Electrophotographic Properties of Squarylium Dyes Containing a Nitro group}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Volume = {39}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}} + +@article{Avi12b, + Abstract = {The design and development of novel squaraine dyes as sensitisers for photodynamic therapy (PDT) applications has grown tremendously in the last decade from the time when a squaraine dye was proposed to be a potential candidate{,} to-date when the use of such dyes have been demonstrated in animal models for skin cancer. This perspective article highlights the basic design{,} tuning of absorption{,} triplet excited state and two-photon absorption properties and recent developments of the squaraines as PDT sensitisers.}, + Author = {Avirah, Rekha R. and Jayaram, Dhanya T. and Adarsh, Nagappanpillai and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:05:41 +0000}, + Date-Modified = {2016-10-08 17:42:40 +0000}, + Doi = {10.1039/C1OB06588B}, + Issue = {5}, + Journal = {Org. Biomol. Chem.}, + Pages = {911-920}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes in PDT: From Basic Design to in Vivo Demonstration}, + Url = {http://dx.doi.org/10.1039/C1OB06588B}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1OB06588B}} + +@article{San04b, + Abstract = {Several symmetrical N-methylamino- and N,N-diethylaminosquarylium cyanine dyes bearing benzothiazole, benzoselenazole and quinoline nuclei, displaying strong absorption within the ``phototherapeutic window'' (600--1000 nm), were investigated for the efficiency of singlet oxygen production, aiming their potential sensitising ability for photodynamic therapy (PDT). The assessment was performed determining the corresponding quantum yields of singlet oxygen generation, measuring the luminescence decay of the dyes in the near infrared. By combining the exhibited absorption and the obtained quantum yields, some of the dyes can be regarded as potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and J.P. Serrano and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-02 17:04:47 +0000}, + Date-Modified = {2016-10-08 17:42:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1--2}, + Pages = {267--269}, + Title = {Efficiency of Singlet Oxygen Generation of Aminosquarylium Cyanines.}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Volume = {163}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}} + +@article{Ram04, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:03:36 +0000}, + Date-Modified = {2016-10-08 17:41:13 +0000}, + Doi = {10.1111/j.1751-1097.2004.tb09863.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {99--104}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Mechanism of Cytotoxicity and DNA Damage Induced by Halogenated Squaraine Dyes Plus Light ($>$600 nm)}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}, + Volume = {79}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}} + +@article{Ram02, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:02:19 +0000}, + Date-Modified = {2016-10-02 17:02:38 +0000}, + Doi = {10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {672--677}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Study of Their Cytotoxicity and Genotoxicity in Bacteria and Mammalian Cells¶‡}, + Url = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Volume = {76}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}} + +@article{Luo11, + Abstract = {The development of multifunctional agents for simultaneous tumor targeting and near infrared (NIR) fluorescence imaging is expected to have significant impact on future personalized oncology owing to the very low tissue autofluorescence and high tissue penetration depth in the \{NIR\} spectrum window. Cancer \{NIR\} molecular imaging relies greatly on the development of stable, highly specific and sensitive molecular probes. Organic dyes have shown promising clinical implications as non-targeting agents for optical imaging in which indocyanine green has long been implemented in clinical use. Recently, significant progress has been made on the development of unique \{NIR\} dyes with tumor targeting properties. Current ongoing design strategies have overcome some of the limitations of conventional \{NIR\} organic dyes, such as poor hydrophilicity and photostability, low quantum yield, insufficient stability in biological system, low detection sensitivity, etc. This potential is further realized with the use of these \{NIR\} dyes or \{NIR\} dye-encapsulated nanoparticles by conjugation with tumor specific ligands (such as small molecules, peptides, proteins and antibodies) for tumor targeted imaging. Very recently, natively multifunctional \{NIR\} dyes that can preferentially accumulate in tumor cells without the need of chemical conjugation to tumor targeting ligands have been developed and these dyes have shown unique optical and pharmaceutical properties for biomedical imaging with superior signal-to-background contrast index. The main focus of this article is to provide a concise overview of newly developed \{NIR\} dyes and their potential applications in cancer targeting and imaging. The development of future multifunctional agents by combining targeting, imaging and even therapeutic routes will also be discussed. We believe these newly developed multifunctional \{NIR\} dyes will broaden current concept of tumor targeted imaging and hold promise to make an important contribution to the diagnosis and therapeutics for the treatment of cancer. }, + Author = {Shenglin Luo and Erlong Zhang and Yongping Su and Tianmin Cheng and Chunmeng Shi}, + Date-Added = {2016-10-02 17:00:08 +0000}, + Date-Modified = {2016-10-08 17:40:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Multifunctional agents}, + Number = {29}, + Pages = {7127--7138}, + Title = {A Review of NIR Dyes in Cancer Targeting and Imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Volume = {32}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}} + +@article{Sre08, + Abstract = {This feature article highlights the recent developments in the field of squaraine chemistry. Attempts have been made to address the relevance of squaraine dyes as a class of functional organic materials useful for electronic and photonic applications. Due to the synthetic access of a variety of squaraine dyes with structural variations and due to the strong absorption and emission properties which respond to the surrounding medium{,} these dyes have been receiving significant attention. Therefore{,} squaraine dyes have been extensively investigated in recent years{,} from both fundamental and technological viewpoints.}, + Author = {Sreejith, Sivaramapanicker and Carol, Priya and Chithra, Parayalil and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 16:50:12 +0000}, + Date-Modified = {2016-10-08 17:37:53 +0000}, + Doi = {10.1039/B707734C}, + Issue = {3}, + Journal = {J. Mater. Chem.}, + Pages = {264-274}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes: A Mine of Molecular Materials}, + Url = {http://dx.doi.org/10.1039/B707734C}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B707734C}} + +@article{Bev14, + Author = {Beverina, L. and Sassi, M.}, + Date-Added = {2016-10-02 16:38:51 +0000}, + Date-Modified = {2016-10-02 16:39:28 +0000}, + Journal = {SynLett}, + Number = {4}, + Pages = {477--490}, + Title = {Twists and Turns Around a Square: The Many Faces of Squaraine Chemistry}, + Volume = {25}, + Year = {2014}} + +@article{Ros08, + Author = {Ros-Lis, Jose V. and Mart{\'\i}nez-M{\'a}{\~n}ez, Ram{\'o}n and Sancen{\'o}n, F{\'e}lix and Soto, Juan and Spieles, Monika and Rurack, Knut}, + Date-Added = {2016-10-02 16:35:52 +0000}, + Date-Modified = {2016-10-02 16:36:05 +0000}, + Doi = {10.1002/chem.200800300}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescence, metal ions, protonation, squaraines}, + Number = {32}, + Pages = {10101--10114}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraines as Reporter Units: Insights into their Photophysics, Protonation, and Metal-Ion Coordination Behaviour}, + Url = {http://dx.doi.org/10.1002/chem.200800300}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800300}} + +@article{Lyn15, + Abstract = {Pyrrolyl squaraines, both dyes and polymers, were first reported in 1965 and since then a fascinating body of work has been produced investigating the chemistry of these interesting molecules. A major aspect of these molecules that makes them so appealing to those researchers who have contributed to this field over the last 50 years is their chemical versatility. In this review, subjects, such as the synthetic history, an understanding of the molecular structure, an overview of the optical properties, a discussion of both the electrical conduction properties, and magnetic properties, plus use of the particles of pyrrolyl squaraines, are presented. Furthermore, previously published results are not just presented; they are in certain cases collated and used to both highlight and explain important aspects of pyrrolyl squaraine chemistry.}, + Author = {Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:35:12 +0000}, + Date-Modified = {2016-10-02 16:35:19 +0000}, + Doi = {10.3390/met5031349}, + Issn = {2075-4701}, + Journal = {Metals}, + Number = {3}, + Pages = {1349}, + Title = {Pyrrolyl Squaraines--Fifty Golden Years}, + Url = {http://www.mdpi.com/2075-4701/5/3/1349}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://www.mdpi.com/2075-4701/5/3/1349}, + Bdsk-Url-2 = {http://dx.doi.org/10.3390/met5031349}} + +@article{Bev10, + Author = {Beverina, Luca and Salice, Patrizio}, + Date-Added = {2016-10-02 16:34:24 +0000}, + Date-Modified = {2016-10-02 16:34:34 +0000}, + Doi = {10.1002/ejoc.200901297}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Materials science, Photonics, Photovoltaics, Nonlinear optics, Squara-ines}, + Number = {7}, + Pages = {1207--1225}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraine Compounds: Tailored Design and Synthesis towards a Variety of Material Science Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.200901297}, + Volume = {2010}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200901297}} + +@article{San11c, + Abstract = {The crystal structures of 4-[(3-hexylbenzoselenazol-3-ium-2-yl)methylidene]-2-[(3-hexyl-3H-benzoselenazol-2-ylidene)methyl]-3-oxocyclobut-1-en-1-olate and its analogues substituted at the squaric ring with O-methyl{,} NH-methyl and N{,}N-diethylamino groups have been determined using single crystal X-ray crystallography techniques. The unsubstituted squaraine dye is symmetrical and packs as a stepped ribbon array (via a C-H[three dots{,} centered]O close interaction){,} which is in contrast to the slip-stacked arrangements observed in similar squaraine analogues. Each of the substituted analogues is asymmetric and pack in slightly differing slip-stacked charge-transfer columns. The NH-methyl analogue packs with a single water molecule per squaraine unit.}, + Author = {Santos, Paulo F. and Reis, Lucinda V. and Almeida, Paulo and Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:33:43 +0000}, + Date-Modified = {2016-10-08 17:38:13 +0000}, + Doi = {10.1039/C0CE00420K}, + Issue = {5}, + Journal = {CrystEngComm}, + Pages = {1333-1338}, + Publisher = {The Royal Society of Chemistry}, + Title = {Crystal Structures of a Benzoselenazole-Derived Squarylium Cyanine Dye and Three Derivatives Substituted at the Central Squaric Ring}, + Url = {http://dx.doi.org/10.1039/C0CE00420K}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CE00420K}} + +@article{Hu13c, + Abstract = {Due to the specially rigid{,} planar and zwitterionic structures{,} squaraine dyes have strong absorption (? [greater-than-or-equal] 105 L mol-1 cm-1) in the visible to near-infrared region. Therefore{,} squaraine dyes have been extensively investigated from both fundamental and technological viewpoints. To present the readers a better understanding of the important dyes{,} in this article{,} we will highlight the recent synthetic developments of squaraine derivatives as a class of functional near infrared absorbing optic materials and their application in the areas of anti-aggregation{,} sensor{,} solar cell{,} nonlinear optics and self-assembly functional materials based on our own work during the recent years.}, + Author = {Hu, Lei and Yan, Zhengquan and Xu, Hongyao}, + Date-Added = {2016-10-02 16:30:57 +0000}, + Date-Modified = {2016-10-08 17:39:31 +0000}, + Doi = {10.1039/C3RA23048A}, + Issue = {21}, + Journal = {RSC Adv.}, + Pages = {7667-7676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Advances in Synthesis and Application of Near-Infrared Absorbing Squaraine Dyes}, + Url = {http://dx.doi.org/10.1039/C3RA23048A}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA23048A}} + +@article{Sle14, + Abstract = {We report the synthesis of squaraine dyes under mild conditions by carbodiimide activation of squaric acid or semi-squaraine dyes. Despite low yields when the reaction was carried out in solution{,} these conditions were successfully applied to efficient peptide labelling on resin and nucleic acid sensing in solution.}, + Author = {Sleiman, Mazen Haj and Ladame, Sylvain}, + Date-Added = {2016-10-02 16:30:21 +0000}, + Date-Modified = {2016-10-08 17:40:01 +0000}, + Doi = {10.1039/C3CC47894G}, + Issue = {40}, + Journal = {Chem. Commun.}, + Pages = {5288-5290}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of Squaraine Dyes Under Mild Conditions: Applications for Labelling and Sensing of Biomolecules}, + Url = {http://dx.doi.org/10.1039/C3CC47894G}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC47894G}} + +@article{Mar12c, + Author = {Marks, Patrick and Levine, Mindy}, + Date-Added = {2016-10-02 16:29:57 +0000}, + Date-Modified = {2016-10-02 16:30:03 +0000}, + Doi = {10.1021/ed300187d}, + Eprint = {http://dx.doi.org/10.1021/ed300187d}, + Journal = {J. Chem. Educ.}, + Number = {9}, + Pages = {1186-1189}, + Title = {Synthesis of a Near-Infrared Emitting Squaraine Dye in an Undergraduate Organic Laboratory}, + Url = {http://dx.doi.org/10.1021/ed300187d}, + Volume = {89}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed300187d}} + +@article{Ana13, + Abstract = {Abstract A chemosensor based on symmetrical squaraine dye (SQ) absorbing in the near-infrared region (690--870 nm), is synthesized with quantitative yields by a reaction between squaric acid and 4-methyl 2,6-di-t-butyl pyrylium trifluoromethanesulfonate, and its sensing behavior toward various metal ions has been investigated using UV--visible spectroscopy and fluorescence spectroscopy. \{SQ\} shows the highly selective detection behavior toward Hg2+ in comparison with various other metal ions such as Co2+, Mg2+, Pb2+, Zn2+, Cs+, Ag+, Ni2+, Li+, K+, and Na+ due to the soft acid nature and the size of mercuric ion. The selective detection of Hg2+ with the symmetrical-squaraine unit gave rise to a significant bathochromic shift toward the \{NIR\} region (λmax 697--840 nm in CH3CN). The absorption studies also indicate a high affinity of Hg2+ toward the formation of 2:1 complexes, which is in well understanding with the observational consequences. Fluorescence studies experimentally proved that only 640 nm absorption peak is responsible for the emission peak at 683 nm. A recognition mechanism based on the binding mode is proposed by means of absorption changes, 1H \{NMR\} titration experiments, FT-IR study and theoretical calculations. }, + Author = {Boddu Ananda Rao and Hyungjoo Kim and Young-A. Son}, + Date-Added = {2016-10-02 16:28:48 +0000}, + Date-Modified = {2016-10-08 17:39:14 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.07.073}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Hg2+ ion binding}, + Pages = {847 - 856}, + Title = {Synthesis of Near-Infrared Absorbing Pyrylium-Squaraine Dye for Selective Detection of Hg$^{2+}$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Volume = {188}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.07.073}} + +@article{Max93, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-02 16:25:54 +0000}, + Date-Modified = {2016-10-02 16:25:54 +0000}, + Doi = {10.1021/cr00017a020}, + Eprint = {http://dx.doi.org/10.1021/cr00017a020}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {449-486}, + Title = {Organic photoconductive materials: recent trends and developments}, + Url = {http://dx.doi.org/10.1021/cr00017a020}, + Volume = {93}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr00017a020}} + +@article{Niz06, + Abstract = {The spectral-luminescent and photo-physical characteristics of some squaraine dyes, which fluoresce in red spectral range---most suitable for medical-biological investigation, were studied. The charge distribution and structural parameters of these dyes were calculated by semi-empirical \{AM1\} method. It was found that the absorption and fluorescence spectra of water soluble dyes I--III solutions remain invariable over wide concentrations range (10--4--10--6 M). This testifies that dyes' molecules in solution exist in monomer form; the wavelength maxima of absorption and fluorescence bands, extinction coefficients, strength of oscillators, radiational lifetimes of excited state, quantum yield of fluorescence and frequencies of 0--0 transitions were determined for them. The interaction of these water soluble dyes with biological objects was studied. It was found, that the addition of enzyme gialuronidaze (64 units) to water solution of dye II, at constant concentration (2×10--6 M) of dye, leads to the drop of absorptive and fluorescent abilities of solution and to the broadening of absorption spectrum. The addition of this enzyme to water solution of dye \{III\} leads to the appearance of a new emission band at λmax=702 nm in fluorescence spectrum and to the intensification of emission on this band at further increase of enzyme concentration in the solution. The binding parameters of dye molecules with bovine serum albumin were determined as well. }, + Author = {Negmat Nizomov and Zafar F. Ismailov and Shawkat N. Nizamov and Maysara K. Salakhitdinova and Anatoliy L. Tatarets and Leonid D. Patsenker and Gayrat Khodjayev}, + Date-Added = {2016-10-02 16:24:34 +0000}, + Date-Modified = {2016-10-08 17:37:25 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Gialuronidaze}, + Number = {1--3}, + Pages = {36 - 42}, + Title = {Spectral-Luminescent Study of Interaction of Squaraine Dyes with Biological Substances}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Volume = {788}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}} + +@article{Mei00, + Abstract = {Squaraines represent a class of compounds which attracts a lot of attention in materials science. A synthetic sequence for the preparation of the symmetrical squaraines 12a,b, which contain ferrocene units as electron donors, is described. The compounds exhibit, in dichloromethane or chloroform, two intense absorption bands. One of them is located at 641/650 nm---a normal region for squaraines; however, the other band is strongly shifted to long wavelengths and has its maximum at 921/961 nm. Alkyl sidechains enhance the solubility of 12a,b, which represent a new type of \{NIR\} dyes. }, + Author = {Herbert Meier and Ralf Petermann}, + Date-Added = {2016-10-02 16:23:38 +0000}, + Date-Modified = {2016-10-08 17:37:01 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {dyes}, + Number = {29}, + Pages = {5475 - 5478}, + Title = {Near Infrared Dyes by Combination of Squaraine and Ferrocene Chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Volume = {41}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}} + +@article{Mei97, + Author = {Meier, Herbert and Dullweber, Uta}, + Date-Added = {2016-10-02 16:22:45 +0000}, + Date-Modified = {2016-10-08 17:36:34 +0000}, + Doi = {10.1021/jo970284e}, + Eprint = {http://dx.doi.org/10.1021/jo970284e}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {4821-4826}, + Title = {Extension of the Squaraine Chromophore in Symmetrical Bis(Stilbenyl)Squaraines}, + Url = {http://dx.doi.org/10.1021/jo970284e}, + Volume = {62}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo970284e}} + +@article{Mei96, + Abstract = {We report on the synthesis of a novel type of squaraines (11a-f, 17c) in which the conjugation of the chromophore is extended by stilbene units. These pigments exhibit absorption bands which have their maxima at the end on the Vis region and reach partly into the NIR. }, + Author = {Herbert Meier and Uta Dullweber}, + Date-Added = {2016-10-02 16:20:05 +0000}, + Date-Modified = {2016-10-08 17:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {8}, + Pages = {1191--1194}, + Title = {Bis(stilbenyl)squaraines --- Novel Pigments with Extended Conjugation}, + Url = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Volume = {37}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}} + +@misc{zzz-bset-2, + Date-Added = {2016-09-13 16:44:16 +0000}, + Date-Modified = {2017-01-18 03:30:47 +0000}, + Note = {At the $G_0W_0$ level, slightly less KS levels were corrected with $GW$ as only low-lying states have been considered. In all cases, all non-corrected KS energy levels are shifted rigidly in order to preserve the Kohn-Sham DFT spacing with the highest corrected virtual state.}} + +@article{Kon11b, + Author = {Konabe, S. and Watanabe, K.}, + Date-Added = {2016-09-13 07:28:10 +0000}, + Date-Modified = {2017-01-18 03:21:31 +0000}, + Doi = {10.1103/PhysRevB.83.045407}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {045407}, + Publisher = {American Physical Society}, + Title = {Mechanism for Optical Activation of Dark Spin-Triplet Excitons in Hydrogenated Single-Walled Carbon Nanotubes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.045407}} + +@article{Wan12c, + Author = {Shudong Wang and Jinlan Wang}, + Date-Added = {2016-09-13 07:27:18 +0000}, + Date-Modified = {2016-09-13 07:27:37 +0000}, + Doi = {10.1021/jp2125872}, + Eprint = {http://dx.doi.org/10.1021/jp2125872}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {10193--10197}, + Title = {Quasiparticle Energies and Optical Excitations in Chevron-Type Graphene Nanoribbon}, + Url = {http://dx.doi.org/10.1021/jp2125872}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp2125872}} + +@article{Li14d, + Author = {Li, Long-Hua and Kontsevoi, Oleg Y. and Freeman, Arthur J.}, + Date-Added = {2016-09-13 07:24:35 +0000}, + Date-Modified = {2017-01-18 03:21:50 +0000}, + Doi = {10.1103/PhysRevB.90.195203}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {8}, + Pages = {195203}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Excitations of the PTB7 Crystal: First-Principles GW-BSE Calculations}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.195203}} + +@article{Len15, + Author = {Leng, Xia and Yin, Huabing and Liang, Dongmei and Ma, Yuchen}, + Date-Added = {2016-09-13 07:18:21 +0000}, + Date-Modified = {2017-01-18 03:23:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4930975}, + Eid = 114501, + Journal = {J. Chem. Phys.}, + Number = {11}, + Title = {Excitons and Davydov Splitting in Sexithiophene From First-Principles Many-Body Green's Function Theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4930975}} + +@article{Van01, + Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and B{\"a}ssler, H.}, + Date-Added = {2016-09-13 07:09:46 +0000}, + Date-Modified = {2017-01-18 03:21:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1356015}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {6950--6957}, + Title = {Calculation of Excitonic Properties of Conjugated Polymers Using the Bethe--Salpeter Equation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1356015}} + +@article{Jac16b, + Author = {Denis Jacquemin and Ivan Duchemin and Aymeric Blondel and Xavier Blase}, + Date-Added = {2016-09-12 12:27:40 +0000}, + Date-Modified = {2017-02-02 15:00:58 +0000}, + Doi = {10.1021/acs.jctc.6b00419}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3969--3981}, + Title = {Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00419}} + +@article{Bla16, + Author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan}, + Date-Added = {2016-09-12 12:20:25 +0000}, + Date-Modified = {2017-01-18 03:12:50 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4940139}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Title = {GW and Bethe-Salpeter Study of Small Water Clusters}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4940139}} + +@article{Des13, + Author = {Despoja, V. and Lon\ifmmode \check{c}\else \v{c}\fi{}ari\ifmmode \acute{c}\else \'{c}\fi{}, I. and Mowbray, D. J. and Maru\ifmmode \check{s}\else \v{s}\fi{}i\ifmmode \acute{c}\else \'{c}\fi{}, L.}, + Date-Added = {2016-09-12 12:05:18 +0000}, + Date-Modified = {2017-01-18 03:23:00 +0000}, + Doi = {10.1103/PhysRevB.88.235437}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {235437}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra and Excitons of Organic Molecules Deposited on Substrates: ${G}_{0}{W}_{0}$-BSE Approach Applied to Benzene on Graphene and Metallic Substrates}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.235437}} + +@article{Nie15, + Abstract = {Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT){,} which enjoys popularity due to its numerical efficiency and simple black-box character. It is well known{,} however{,} that TDDFT notoriously underestimates energies of charge-transfer excited states which are prominent in phosphorescent metal-organic compounds. In this study{,} we investigate whether TDDFT is providing a reliable description of the electronic properties in these systems. To this end{,} we compute 0-0 triplet state energies for a series of 17 pseudo-square planar platinum(ii) and pseudo-octahedral iridium(iii) complexes that are known to feature quite different localization characteristics ranging from ligand-centered (LC) to metal-to-ligand charge transfer (MLCT) transitions. The calculations are performed with conventional semi-local and hybrid functionals as well as with optimally tuned range-separated functionals that were recently shown to overcome the charge transfer problem in TDDFT. We compare our results against low temperature experimental data and propose a criterion to classify excited states based on wave function localization. In addition{,} singlet absorption energies and singlet-triplet splittings are evaluated for a subset of the compounds and are also validated against experimental data. Our results indicate that for the investigated complexes charge-transfer is much less pronounced than previously believed.}, + Author = {Niehaus, Thomas A. and Hofbeck, Thomas and Yersin, Hartmut}, + Date-Added = {2016-09-12 11:45:57 +0000}, + Date-Modified = {2017-01-18 03:06:34 +0000}, + Doi = {10.1039/C5RA12962A}, + Issue = {78}, + Journal = {RSC Adv.}, + Pages = {63318-63329}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge-Transfer Excited States in Phosphorescent Organo-Transition Metal Compounds: A Difficult Case for Time Dependent Density Functional Theory?}, + Url = {http://dx.doi.org/10.1039/C5RA12962A}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA12962A}} + +@article{And15, + Abstract = {Theoretical methods that were previously used to give a good quantitative description of the 31Bu state of trans-2{,}2[prime or minute]-bithiophene are applied to characterize the lowest triplet states of three bridged cis-2{,}2[prime or minute]-bithiophenes: 3{,}3[prime or minute]-cyclopentadithiophene (CPDT){,} 3{,}3[prime or minute]-dithienylpyrrole (DTP){,} and 3{,}3[prime or minute]-dithienylthiophene (DTT). By obtaining highly accurate reproductions of the phosphorescence spectra of all three compounds{,} we rationalize the observed vibronic activity{,} further explore the performance of the applied theoretical methods{,} and address the quality of the reported experimental spectra. Over the course of this study we have{,} first{,} characterized the changes in the electronic structures between the ground state and the lowest triplet state and{,} second{,} expressed the related geometrical differences in terms of the Huang-Rhys factors. The Huang-Rhys factors have then been used to generate theoretical emission spectra with vibronic resolution. The applied procedure has yielded quantitative reproductions of the previously reported experimental phosphorescence spectra of DTT and DTP. The experimental spectrum of CPDT{,} on the other hand{,} turned out to be considerably narrower and intensity-deficient in its low energy region when compared with the theoretical results. Our experimental reinvestigation of the CPDT phosphorescence has given a refined spectrum that is significantly wider than the previously reported one{,} and is in nearly quantitative agreement with the theoretical prediction. This enabled us to attribute the observed discrepancy to an experimental artifact associated with the sensitivity characteristics of the commonly used photomultipliers.}, + Author = {Andrzejak, Marcin and Szczepanik, Dariusz W. and Orzel, Lukasz}, + Date-Added = {2016-09-12 11:43:38 +0000}, + Date-Modified = {2017-01-18 03:08:02 +0000}, + Doi = {10.1039/C4CP03327B}, + Issue = {7}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5328--5337}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet States of Bridged Cis-2{,}2[Prime or Minute]-Bithiophenes - Theory vs. Experiment}, + Url = {http://dx.doi.org/10.1039/C4CP03327B}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03327B}} + +@article{Mom16, + Author = {Mohammad R. Momeni and Alex Brown}, + Date-Added = {2016-09-12 11:40:46 +0000}, + Date-Modified = {2016-09-12 11:40:58 +0000}, + Doi = {10.1021/acs.jpca.6b02883}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Journal = {J. Phys. Chem. A}, + Number = {16}, + Pages = {2550--2560}, + Title = {A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b02883}} + +@article{Ala07, + Author = {F. Alary and J.-L. Heully and L. Bijeire and and P. Vicendo}, + Date-Added = {2016-09-12 11:24:44 +0000}, + Date-Modified = {2016-09-12 11:27:42 +0000}, + Doi = {10.1021/ic062193i}, + Eprint = {http://dx.doi.org/10.1021/ic062193i}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3154--3165}, + Title = {Is the 3MLCT the Only Photoreactive State of Polypyridyl Complexes?}, + Url = {http://dx.doi.org/10.1021/ic062193i}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic062193i}} + +@article{Bru16, + Author = {Charlotte Br{\"u}ckner and Bernd Engels}, + Date-Added = {2016-09-12 11:15:25 +0000}, + Date-Modified = {2019-06-22 11:37:05 +0200}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {319--328}, + Title = {Benchmarking Singlet and Triplet Excitation Energies of Molecular Semiconductors for Singlet Fission: Tuning the Amount of HF Exchange and Adjusting Local Correlation to Obtain Accurate Functionals for Singlet--Triplet Gaps}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Volume = {482}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Hai16, + Author = {Diptarka Hait and Tianyu Zhu and David P. McMahon and Troy Van Voorhis}, + Date-Added = {2016-09-12 11:13:20 +0000}, + Date-Modified = {2016-09-12 11:28:23 +0000}, + Doi = {10.1021/acs.jctc.6b00426}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3353--3359}, + Title = {Prediction of Excited-State Energies and Singlet--Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn--Sham Approach}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00426}} + +@article{Sun15, + Author = {Haitao Sun and Cheng Zhong and Jean-Luc Br{\'e}das}, + Date-Added = {2016-09-12 11:07:01 +0000}, + Date-Modified = {2016-09-12 11:28:12 +0000}, + Doi = {10.1021/acs.jctc.5b00431}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3851--3858}, + Title = {Reliable Prediction with Tuned Range-Separated Functionals of the Singlet--Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00431}} + +@inbook{Jac16a, + Address = {Cham}, + Author = {Jacquemin, Denis and Adamo, Carlo}, + Booktitle = {Density-Functional Methods for Excited States}, + Chapter = {8}, + Date-Added = {2016-09-12 11:03:09 +0000}, + Date-Modified = {2018-11-19 15:54:20 +0100}, + Doi = {10.1007/128\_2015\_638}, + Editor = {Ferr{\'e}, Nicolas and Filatov, Michael and Huix-Rotllant, Miquel}, + Isbn = {978-3-319-22081-9}, + Pages = {347--375}, + Publisher = {Springer International Publishing}, + Title = {Computational Molecular Electronic Spectroscopy with TD-DFT}, + Url = {http://dx.doi.org/10.1007/128\_2015\_638}, + Volume = {368}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_638}} + +@article{Con13, + Abstract = {Solar cell efficiency is limited because light at wavelengths shorter than the cell{\textquoteright}s absorption threshold does not channel any of its excess energy into the generated electricity. Congreve et al. (p. 334) have developed a method to harvest the excess energy in carbon-based absorbers through a process termed {\textquotedblleft}singlet fission.{\textquotedblright} In this process, high-energy photons propel two current carriers, rather than just one, by populating a singlet state that spontaneously divides into a pair of triplet states. Although it works in a functioning organic solar cell, the efficiency needs improving.Singlet exciton fission transforms a molecular singlet excited state into two triplet states, each with half the energy of the original singlet. In solar cells, it could potentially double the photocurrent from high-energy photons. We demonstrate organic solar cells that exploit singlet exciton fission in pentacene to generate more than one electron per incident photon in a portion of the visible spectrum. Using a fullerene acceptor, a poly(3-hexylthiophene) exciton confinement layer, and a conventional optical trapping scheme, we show a peak external quantum efficiency of (109 {\textpm} 1)\% at wavelength λ = 670 nanometers for a 15-nanometer-thick pentacene film. The corresponding internal quantum efficiency is (160 {\textpm} 10)\%. Analysis of the magnetic field effect on photocurrent suggests that the triplet yield approaches 200\% for pentacene films thicker than 5 nanometers.}, + Author = {Congreve, Daniel N. and Lee, Jiye and Thompson, Nicholas J. and Hontz, Eric and Yost, Shane R. and Reusswig, Philip D. and Bahlke, Matthias E. and Reineke, Sebastian and Van Voorhis, Troy and Baldo, Marc A.}, + Date-Added = {2016-09-12 09:33:11 +0000}, + Date-Modified = {2016-09-12 09:33:16 +0000}, + Doi = {10.1126/science.1232994}, + Eprint = {http://science.sciencemag.org/content/340/6130/334.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {6130}, + Pages = {334--337}, + Publisher = {American Association for the Advancement of Science}, + Title = {External Quantum Efficiency Above 100\% in a Singlet-Exciton-Fission{\textendash}Based Organic Photovoltaic Cell}, + Url = {http://science.sciencemag.org/content/340/6130/334}, + Volume = {340}, + Year = {2013}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/340/6130/334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1232994}} + +@article{Cho14, + Abstract = {Four 2-(styryl)triphenylene derivatives (TSs) were synthesized for deep-blue dopant materials. By using a pyrene-containing compound{,} DMPPP{,} as the host{,} the TS-doped devices exhibited significant delayed fluorescence via triplet-triplet annihilation{,} providing the highest quantum efficiency of 10.2% and a current efficiency of 12.3 cd A-1.}, + Author = {Chou, P.-Y. and Chou, H.-H. and Chen, Y.-H. and Su, T.-H. and Liao, C.-Y. and Lin, H.-W. and Lin, W.-C. and Yen, H.-Y. and Chen, I.-C. and Cheng, C.-H.}, + Date-Added = {2016-09-12 09:29:37 +0000}, + Date-Modified = {2017-01-18 03:04:57 +0000}, + Doi = {10.1039/C4CC01851F}, + Issue = {52}, + Journal = {Chem. Commun.}, + Pages = {6869--6871}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient Delayed Fluorescence via Triplet-Triplet Annihilation for Deep-Blue Electroluminescence}, + Url = {http://dx.doi.org/10.1039/C4CC01851F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC01851F}} + +@article{Tao14, + Author = {Tao, Ye and Yuan, Kai and Chen, Ting and Xu, Peng and Li, Huanhuan and Chen, Runfeng and Zheng, Chao and Zhang, Lei and Huang, Wei}, + Date-Added = {2016-09-12 09:28:59 +0000}, + Date-Modified = {2016-09-12 09:28:59 +0000}, + Doi = {10.1002/adma.201402532}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {organic electronics, thermally activated delayed fluorescence, organic light-emitting diodes, sensors}, + Number = {47}, + Pages = {7931--7958}, + Title = {Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics}, + Url = {http://dx.doi.org/10.1002/adma.201402532}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201402532}} + +@article{Zha11d, + Abstract = {Triplet-triplet annihilation (TTA) is a promising upconversion approach due to its low excitation power density (solar light is sufficient){,} high upconversion quantum yield{,} readily tunable excitation/emission wavelength and strong absorption of excitation light. This review focuses on the reported TTA based upconversion examples{,} the challenges that are facing the developments of TTA upconversion and the design rationales for the triplet sensitizers and triplet acceptors.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Guo, Huimin}, + Date-Added = {2016-09-12 09:22:35 +0000}, + Date-Modified = {2017-01-18 03:04:34 +0000}, + Doi = {10.1039/C1RA00469G}, + Issue = {6}, + Journal = {RSC Adv.}, + Pages = {937-950}, + Publisher = {The Royal Society of Chemistry}, + Title = {Triplet-Triplet Annihilation Based Upconversion: From Triplet Sensitizers and Triplet Acceptors to Upconversion Quantum Yields}, + Url = {http://dx.doi.org/10.1039/C1RA00469G}, + Volume = {1}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00469G}} + +@book{Li15, + Date-Added = {2016-09-12 09:16:27 +0000}, + Date-Modified = {2016-09-12 09:18:11 +0000}, + Editor = {Li, Yongfang}, + Pages = {1--392}, + Publisher = {Springer}, + Series = {Lecture Notes in Chemistry}, + Title = {Organic Optoelectronic Materials}, + Year = {2015}} + +@article{Hue90, + Abstract = {The geometrical parameters concerning acetylene in the {\~A} state are derived: rCC = 1.375 {\AA}, rCH = 1.097 {\AA}, and HCH = 122.48$\,^{\circ}$. New rovibrational parameters of acetylene in the {\~A} state are provided or predicted. Axis-switching intensities are discussed on the basis of an extended formulation using the tensor algebra.}, + Author = {T.R Huet and M Godefroid and M Herman}, + Date-Added = {2016-09-01 15:40:25 +0000}, + Date-Modified = {2017-04-26 13:22:13 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {32--44}, + Title = {The {\~A} Electronic State of Acetylene: Geometry and Axis-Switching Effects}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Volume = {144}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}} + +@article{Ven03, + Author = {Ventura, Elizete and Dallos, Michal and Lischka, Hans}, + Date-Added = {2016-09-01 15:31:43 +0000}, + Date-Modified = {2017-08-17 06:45:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1532312}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1702--1713}, + Title = {The Valence-Excited States $T_1$--$T_4$ and $S_1$--$S_2$ of Acetylene: A High-Level MR-CISD and MR-AQCC Investigation of Stationary Points, Potential Energy Surfaces, and Surface Crossings}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Volume = {118}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1532312}} + +@article{Mal98, + Abstract = {Valence and low-lying Rydberg states of acetylene (C2H2) are reexamined in the singlet as well as in the triplet manifold. The major goal of this work is a better understanding of the valence states that contribute to the low-energy electron-energy-loss spectrum recorded under conditions where transitions to triplet states are enhanced. An appropriate theoretical treatment of these states has to include the low-lying Rydberg states because of their energetic proximity to some of the valence states. The CASSCF/CASPT2 method provides a suitable framework for such a task. For some important states the geometry was optimized at the CASPT2 level to allow a comparison with the results of other highly accurate methods that have been applied to acetylene in the past.}, + Author = {Malsch, Karsten and Rebentisch, Rupert and Swiderek, Petra and Hohlneicher, Georg}, + Date-Added = {2016-09-01 15:22:36 +0000}, + Date-Modified = {2017-04-26 13:22:54 +0000}, + Doi = {10.1007/s002140050377}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {1}, + Pages = {171--182}, + Title = {Excited States of Acetylene: A CASPT2 Study}, + Url = {http://dx.doi.org/10.1007/s002140050377}, + Volume = {100}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050377}} + +@article{Sta95, + Author = {Stanton, J. F. and Gauss, J. and Ishikawa, N. and Head-Gordon, M.}, + Date-Added = {2016-09-01 15:20:50 +0000}, + Date-Modified = {2017-04-26 13:22:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4160--4174}, + Title = {A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces}, + Volume = {103}, + Year = {1995}} + +@book{Her66, + Address = {London, UK}, + Author = {Herzberg, G.}, + Date-Added = {2016-09-01 14:50:30 +0000}, + Date-Modified = {2016-09-01 14:52:20 +0000}, + Publisher = {D. Van Nostrand Company}, + Title = {Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules}, + Year = {1966}} + +@article{Hol14, + Abstract = {The recently introduced synchrotron radiation-based Fourier transform spectroscopy has been employed to study the excited electronic states of thiophene. A highly resolved photoabsorption spectrum has been measured between [similar]5 and 12.5 eV{,} providing a wealth of new data. High-level ab initio computations have been performed using the second-order algebraic-diagrammatic construction (ADC(2)) polarization propagator approach{,} and the equation-of-motion coupled-cluster (EOM-CC) method at the CCSD and CC3 levels{,} to guide the assignment of the spectrum. The adiabatic energy corrections have been evaluated{,} thereby extending the theoretical study beyond the vertical excitation picture and leading to a significantly improved understanding of the spectrum. The low-lying [small pi] [rightward arrow] [small pi]* and [small pi] [rightward arrow] [sigma]* transitions result in prominent broad absorption bands. Two strong Rydberg series converging onto the [X with combining tilde] 2A2 state limit have been assigned to the 1a2 [rightward arrow] npb11B2 and the 1a2 [rightward arrow] nda21A1 transitions. A second{,} and much weaker{,} d-type series has been assigned to the 1a2 [rightward arrow] ndb11B2 transitions. Excitation into some of the Rydberg states belonging to the two strong series gives rise to vibrational structure{,} most of which has been interpreted in terms of excitations of the totally symmetric [small nu]4 and [small nu]8 modes. One Rydberg series{,} assigned to the 3b1 [rightward arrow] nsa11B1 transitions{,} has been identified converging onto the A 2B1 state limit{,} and at higher energies Rydberg states converging onto the [B with combining tilde] 2A1 state limit could be identified. The present spectra reveal highly irregular vibrational structure in certain low energy absorption bands{,} and thus provide a new source of information for the rapidly developing studies of excited state non-adiabatic dynamics and photochemistry.}, + Author = {Holland, D. M. P. and Trofimov, A. B. and Seddon, E. A. and Gromov, E. V. and Korona, T. and de Oliveira, N. and Archer, L. E. and Joyeux, D. and Nahon, L.}, + Date-Added = {2016-09-01 01:57:12 +0000}, + Date-Modified = {2019-10-02 22:47:30 +0200}, + Doi = {10.1039/C4CP02420F}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {21629-21644}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited Electronic States of Thiophene: High Resolution Photoabsorption Fourier Transform Spectroscopy and \emph{ab initio} Calculations}, + Url = {http://dx.doi.org/10.1039/C4CP02420F}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02420F}} + +@article{Fan09, + Author = {Fang, Qiu and Zhang, Feng and Shen, Lin and Fang, Wei-Hai and Luo, Yi}, + Date-Added = {2016-08-28 21:15:39 +0000}, + Date-Modified = {2017-05-27 16:33:08 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3253048}, + Eid = 164306, + Journal = {J. Chem. Phys.}, + Number = {16}, + Title = {Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Synchronous Concerted Three-Body Process}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3253048}} + +@article{Lom70, + Author = {Lombardi, John R.}, + Date-Added = {2016-08-28 20:48:53 +0000}, + Date-Modified = {2017-05-03 05:03:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1672915}, + Journal = JCP, + Number = {12}, + Pages = {6126-6129}, + Title = {5142 \AA\ Transition in Thiophosgene ($\pi^\star \leftarrow n$); Rotational Analysis and Excited-State Structure}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1672915}} + +@article{Lin05, + Author = {Ling Lin and Feng Zhang and Wan-Jian Ding and Wei-Hai Fang and Ruo-Zhuang Liu}, + Date-Added = {2016-08-28 20:39:47 +0000}, + Date-Modified = {2017-01-05 09:23:21 +0000}, + Doi = {10.1021/jp046000t}, + Eprint = {http://dx.doi.org/10.1021/jp046000t}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {554--561}, + Title = {Striving To Understand the Photophysics and Photochemistry of Thiophosgene:  A Combined CASSCF and MR--CI Study}, + Url = {http://dx.doi.org/10.1021/jp046000t}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp046000t}} + +@article{Fuj05, + Abstract = {A line-by-line rotational analysis of a selected group of bands in the high-resolution A Ëœ 1 A 2 ( n Ï€ ∗ ) ↠X Ëœ 1 A 1 fluorescence excitation spectrum has been carried out to derive the structure of thiophosgene in the {\~A}1A2(nπ∗) or \{S1\} electronic state. The fit of the rotational line structure yields changes of +0.094 {\AA} for the \{CS\} bond relative to the \{S0\} value of 1.600 and --0.007 {\AA} for the \{CCl\} bond (1.727 {\AA}). The ClCCl bond angle increases by +6.4$\,^{\circ}$ (111.2$\,^{\circ}$) while the out-of-plane angle advances to 23.9$\,^{\circ}$. The in-plane a- and b-principal axes are susceptible to axis-switching mediated by chlorine 35--37 isotope substitution and also by excitation to the {\~A} state. In the X Ëœ or \{S0\} ground state, the a-axis lies along the \{CS\} bond for the 35Cl2CS isotopomer and switches under chlorine isotope substitution in 37Cl2CS to the in-plane perpendicular direction. Electronic excitation also induces a/b axis-switching giving rise to anomalous rotational line intensities in the centers of the 35Cl2CS bands. }, + Author = {Takashige Fujiwara and Edward C. Lim and John Kodet and Richard H. Judge and David C. Moule}, + Date-Added = {2016-08-28 20:26:11 +0000}, + Date-Modified = {2017-05-10 17:44:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jms.2005.05.003}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {High-resolution fluorescence excitation spectrum}, + Number = {2}, + Pages = {331--340}, + Title = {The Isotopic Dependence of Axes Switching in Thiophosgene Induced by $A^1A_2 (n\pi^*) \leftarrow X^1A_1$ Electronic Excitation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Volume = {232}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jms.2005.05.003}} + +@article{Bra65, + Author = {Brand, J. C. D. and Callomon, J. H. and Moule, D. C. and Tyrrell, J. and Goodwin, T. H.}, + Date-Added = {2016-08-28 20:20:42 +0000}, + Date-Modified = {2017-05-27 17:29:37 +0000}, + Doi = {10.1039/TF9656102365}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {2365-2382}, + Publisher = {The Royal Society of Chemistry}, + Title = {The 5340 \AA\ Band System of Thiocarbonyl Chloride}, + Url = {http://dx.doi.org/10.1039/TF9656102365}, + Volume = {61}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9656102365}} + +@article{Sta96, + Author = {Stanton, J. F. and Gauss, J.}, + Date-Added = {2016-08-28 18:15:06 +0000}, + Date-Modified = {2017-06-09 11:32:42 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9859--9869}, + Title = {The First Excited Singlet State of s-Tetrazine: A Theoretical Analysis of Some Outstanding Questions}, + Volume = {104}, + Year = {1996}} + +@article{Inn81, + Author = {Innes, K. K. and Brumbaugh, D. V.}, + Date-Added = {2016-08-28 18:01:53 +0000}, + Date-Modified = {2016-08-28 18:02:57 +0000}, + Journal = {Chem. Phys.}, + Pages = {439--442}, + Title = {Franck-Condon Analysis of Visible Absorption of s-Tetrazine Vapor}, + Volume = {59}, + Year = {1981}} + +@article{Job78, + Author = {Job, V. A. and Innes, K. K.}, + Date-Added = {2016-08-28 17:59:06 +0000}, + Date-Modified = {2016-08-28 20:26:57 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {299-311}, + Title = {The Geometric Structure of s-Tetrazine and Its Change on Electronic Excitation}, + Volume = {71}, + Year = {1978}} + +@article{Sma77, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:52:10 +0000}, + Date-Modified = {2017-08-17 06:44:04 +0000}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {375--388}, + Title = {The Fluorescence Excitation Spectrum of s-Tetrazine Cooled in a Supersonic Free Jet}, + Volume = {66}, + Year = {1977}} + +@article{Sma78, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:44:06 +0000}, + Date-Modified = {2016-08-28 17:45:06 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {2487--2491}, + Title = {Fluorescence excitation spectrum of stetrazine cooled in a supersonic free jet: Van der waals complexes and isotopic species}, + Volume = {68}, + Year = {1978}} + +@article{Mey74, + Author = {Meyling, J. H. and van der Werf, R. P. and Wiersma, D. A.}, + Date-Added = {2016-08-28 17:33:22 +0000}, + Date-Modified = {2016-08-28 17:34:57 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {364--372}, + Title = {Excited State Geometry of and Radiationless Processes in The Lowest $B_{3u}$ (n$\pi^\star$) Singlet State of s-Tetrazine}, + Volume = {28}, + Year = {1974}} + +@article{Jag12, + Author = {Jagau, Thomas-C. and Gauss, J{\"u}rgen}, + Date-Added = {2016-08-28 16:27:50 +0000}, + Date-Modified = {2017-04-26 13:08:36 +0000}, + Journal = {Chem. Phys.}, + Pages = {73--87}, + Title = {Ground and Excited State Geometries via Mukherjee's Multireference Coupled-Cluster Method}, + Volume = {401}, + Year = {2012}} + +@article{Karp86, + Abstract = {The electronic ground state and the first valence excited states of diacetylene (3Σ+u, 1,3Δu, 1,3Σ--u) are investigated with the aid of ab initio methods applying basis sets of double-zeta and triple-zeta + d quality. SCF, SCF CI, and MC SCF CI methods have been applied. We report equilibrium geometries, vertical and adiabatic excitation energies, and discuss two-dimensional bending potentials in detail. Both C2h- and C2v-type structures are considered. For the lowest singlet states harmonic vibrational analysis of totally symmetric modes has been carried out. Previous experimental assignments of singlet excited states of diacetylene are essentially confirmed in this study and new results on the energetics of triplet excited states are reported.}, + Author = {Alfred Karpfen and Hans Lischka}, + Date-Added = {2016-08-20 09:23:29 +0000}, + Date-Modified = {2017-06-27 11:32:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {91--102}, + Title = {Ab Initio Calculations on the Excited States of $\pi$-Systems. II. Valence Excitations in Diacetylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Volume = {102}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}} + +@article{Ban92, + Author = {Ralph E. Bandy and Chitra Lakshminarayan and Timothy S. Zwier}, + Date-Added = {2016-08-20 09:12:13 +0000}, + Date-Modified = {2017-06-04 18:15:00 +0000}, + Doi = {10.1021/j100192a030}, + Eprint = {http://dx.doi.org/10.1021/j100192a030}, + Journal = {J. Phys. Chem.}, + Number = {13}, + Pages = {5337--5343}, + Title = {Spectroscopy and Photophysics of the $^1\Delta \leftarrow ^1\Sigma_g^+$ Transition of Jet-Cooled C$_4$H$_2$, C$_4$HD, and C$_4$D$_2$}, + Url = {http://dx.doi.org/10.1021/j100192a030}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100192a030}} + +@article{Har77, + Author = {Hardwick, J. L. and Ramsay, D. A.}, + Date-Added = {2016-08-20 09:06:22 +0000}, + Date-Modified = {2016-08-20 09:07:25 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {399--401}, + Title = {The Near Ultraviolet Band System of Diacetylene}, + Volume = {48}, + Year = {1977}} + +@article{Fis03, + Author = {G. Fischer and I. G. Ross}, + Date-Added = {2016-08-20 08:59:21 +0000}, + Date-Modified = {2017-06-27 11:32:39 +0000}, + Doi = {10.1021/jp034966j}, + Eprint = {http://dx.doi.org/10.1021/jp034966j}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10631--10636}, + Title = {Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene}, + Url = {http://dx.doi.org/10.1021/jp034966j}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp034966j}} + +@article{Koh03, + Author = {K{\"o}hn, Andreas and H{\"a}ttig, Christof}, + Date-Added = {2016-08-14 13:20:25 +0000}, + Date-Modified = {2017-04-26 13:05:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1597635}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5021--5036}, + Title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597635}} + +@article{Dal01, + Author = {Dallos, Michal and M\"uller, Thomas and Lischka, Hans and Shepard, Ron}, + Date-Added = {2016-08-14 10:32:27 +0000}, + Date-Modified = {2017-04-26 13:30:47 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1331107}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {746-757}, + Title = {Geometry Optimization of Excited Valence States of Formaldehyde Using Analytical Multireference Configuration Interaction Singles and Doubles and Multireference Averaged Quadratic Coupled-Cluster Gradients, and the Conical Intersection Formed by the 1 $^1B_1(\sigma-\pi^*)$ and 2$^1A_1(\pi-\pi^*)$ States}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1331107}} + +@article{Clo83, + Author = {Clouthier, D. J. and Ramsay, D. A.}, + Date-Added = {2016-08-14 10:04:44 +0000}, + Date-Modified = {2016-08-14 10:05:31 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {31--58}, + Title = {The Spectroscopy of Formaldehyde and Thioformaldehyde}, + Volume = {34}, + Year = {1983}} + +@article{Gwa99, + Author = {Gwaltney, Steven R. and Bartlett, Rodney J.}, + Date-Added = {2016-08-13 14:17:18 +0000}, + Date-Modified = {2017-04-26 13:05:21 +0000}, + Doi = {http://dx.doi.org/10.1063/1.478085}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {62--71}, + Title = {Gradients for the Partitioned Equation-Of-Motion Coupled-Cluster Method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.478085}} + +@article{Ang05, + Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia}, + Date-Added = {2016-08-13 14:06:14 +0000}, + Date-Modified = {2016-08-13 14:06:26 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: \{THEOCHEM\}}, + Keywords = {CASSCF}, + Number = {1--3}, + Pages = {55--69}, + Title = {A \{CASSCF\} theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Volume = {718}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}} + +@article{Hub81, + Author = {Hubbard, L. M. and Bocian, D. F. and Birge, R. R.}, + Date-Added = {2016-08-13 13:46:33 +0000}, + Date-Modified = {2017-06-27 11:25:57 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {3313--3320}, + Title = {The Nature of the $^1n\pi^\star \leftarrow S_0$ Transition. 4. The First Excited Singlet State of Acetaldehyde}, + Volume = {103}, + Year = {1981}} + +@article{Yam04d, + Author = {Naoko Yamamoto and Fernando Bernardi and Andrea Bottoni and Massimo Olivucci and Michael A. Robb and Sarah Wilsey}, + Date-Added = {2016-08-13 07:32:27 +0000}, + Date-Modified = {2016-08-13 07:32:44 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064-2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@article{Ogi69, + Author = {Ogilvie, J. F.}, + Date-Added = {2016-08-13 05:51:58 +0000}, + Date-Modified = {2017-04-26 13:29:24 +0000}, + Doi = {10.1111/j.1751-1097.1969.tb05910.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {65--89}, + Publisher = {Blackwell Publishing Ltd}, + Title = {A Spectroscopic Study of the Phorodecomposition of Diazomethane}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}, + Volume = {9}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}} + +@article{Bir77, + Author = {Birss, F. W. and Braund, D. B. and Cole, A. R. H. and Engleman Jr, R. and Green, A. A. and Japar, S. M. and Nanes, R. and Orr, B. J. and Ramsay, D. A. and Szyszka, J.}, + Date-Added = {2016-08-12 21:41:03 +0000}, + Date-Modified = {2017-06-27 11:43:28 +0000}, + Journal = {Can. J. Phys.}, + Number = {5}, + Pages = {390--395}, + Title = {The 4550 {\AA} Band System of Glyoxal. IV. Vibration--Rotational Analyses for 11 Bands of $^{13}$C$_2$H$_2$O$_2$ and Determination of Molecular Geometries}, + Volume = {55}, + Year = {1977}} + +@article{Pad67, + Author = {Padlus, J. and Ramsay, D. A.}, + Date-Added = {2016-08-12 21:27:35 +0000}, + Date-Modified = {2017-06-27 11:42:29 +0000}, + Journal = {Can. J. Phys.}, + Pages = {1389--1412}, + Title = {The 4550 {\AA} Band System of Glyoxal I. Rotational Analyses of the (0-0) Bands for C$_2$H$_2$O$_2$, C$_2$HDO$_2$, and C$_2$D$_2$O$_2$}, + Volume = {45}, + Year = {1967}} + +@article{Sta97, + Author = {John F. Stanton and Jurgen Gauss}, + Date-Added = {2016-08-12 21:20:41 +0000}, + Date-Modified = {2016-08-12 21:20:59 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Harmonic frequencies}, + Number = {8}, + Pages = {1153--1162}, + Title = {Ab Initio and Ab Initio Derived Force Fields: State of the Science Theoretical study of electronically excited cis- and trans-glyoxal}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Volume = {53}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}} + +@article{Sah06, + Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2016-08-12 21:18:15 +0000}, + Date-Modified = {2019-07-15 11:14:50 +0200}, + Doi = {http://dx.doi.org/10.1063/1.2200344}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014316}, + Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: Geometries and Electronic Spectra}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2200344}} + +@article{Ern78, + Abstract = {The vapour phase absorption spectrum of nitrosomethane in the 600-720 nm region has been re-examined. The overall complexity of the spectrum is shown to be due to a conformational change from the eclipsed ground state to a staggered excited state. The prominent torsional features have been reassigned and are found to be consistent with a barrier of 500 +/- 100 cm to internal rotation in the excited state. Progressions of 390 and 1420 cm have been assigned to the CNO bending and NO stretching modes in the excited state. Only one electronic absorption system with a Franck-Condon forbidden origin at 694.1 nm corresponding to the [double prime]a[dagger]?[prime or minute]({,} *) transition has been observed.The geometry changes accompanying electronic excitation have been estimated using calculations for the [double prime] state. A substantial lengthening of the CN and NO bonds{,} a widening of their bond angle and a change in the phase of the torsional barrier are predicted.}, + Author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim}, + Date-Added = {2016-08-12 16:32:27 +0000}, + Date-Modified = {2017-05-03 05:02:05 +0000}, + Doi = {10.1039/F29787402286}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {2286--2294}, + Publisher = {The Royal Society of Chemistry}, + Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region}, + Url = {http://dx.doi.org/10.1039/F29787402286}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}} + +@article{Dol04b, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:20:41 +0000}, + Date-Modified = {2017-08-31 08:37:43 +0000}, + Doi = {10.1002/qua.10683}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {3}, + Pages = {193--201}, + Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, + Url = {http://dx.doi.org/10.1002/qua.10683}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}} + +@article{Dol04, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:11:49 +0000}, + Date-Modified = {2017-05-03 05:00:17 +0000}, + Doi = {10.1002/qua.10745}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, + Number = {6}, + Pages = {589--597}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, + Url = {http://dx.doi.org/10.1002/qua.10745}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}} + +@article{Hol63, + Abstract = {The extreme similarity between acrolein and glyoxal both in electronic structure and moments of inertia is reflected in their π∗ ↠n electronic transitions which have their origins at about 3860 {\AA} and 4551 {\AA} respectively. The origin band of acrolein is predissociated to the extent that the J-atructure is so much broadened as to be unobserved. From the rotational structure which is observed, it can be deduced that an increase of 3$\,^{\circ}$ in the ∠CCC and ∠CCO is most likely to occur in the excited state. In the vibrational structure, four members of a progression m a vibration with a frequency of about 1270 cm--1 are active. This vibration has long been attributed to a Cî—»O stretching mode and an increase of the Cî—»O and Cî—»=C bond lengths by 0̃·1 {\AA} coupled with a similar decrease in the C-C bond length is proposed to account for this progression, the strong activity of the Cî—»C stretching mode and the change in IA. Another weaker electronic system whose origin band is at about 4059 {\AA} has been photographed. The bands are probably hybrids with the transition moment in the plane of the molecule. This system may represent a triplet ↠singlet transition.}, + Author = {J.M. Hollas}, + Date-Added = {2016-08-12 14:10:32 +0000}, + Date-Modified = {2019-07-15 14:11:08 +0200}, + Doi = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}, + Issn = {0371-1951}, + Journal = {Spectrochim. Acta}, + Number = {9}, + Pages = {1425--1441}, + Title = {The Electronic Absorption Spectrum of Acrolein Vapour}, + Url = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Volume = {19}, + Year = {1963}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}} + +@article{Pag03, + Author = {Page, Christopher S. and Olivucci, Massimo}, + Date-Added = {2016-08-12 14:00:48 +0000}, + Date-Modified = {2017-04-26 13:27:18 +0000}, + Doi = {10.1002/jcc.10145}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {second-order perturbation-theory, electronically excited state, potential energy surface, geometry optimization, conical intersection}, + Number = {3}, + Pages = {298--309}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules}, + Url = {http://dx.doi.org/10.1002/jcc.10145}, + Volume = {24}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10145}} + +@article{Gua13, + Author = {Riccardo Guareschi and Claudia Filippi}, + Date-Added = {2016-08-12 13:32:33 +0000}, + Date-Modified = {2016-08-12 13:32:47 +0000}, + Doi = {10.1021/ct400876y}, + Eprint = {http://dx.doi.org/10.1021/ct400876y}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5513--5525}, + Title = {Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1021/ct400876y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400876y}} + +@misc{zzz-dip-1, + Date-Added = {2016-07-01 06:42:21 +0000}, + Date-Modified = {2016-07-01 06:52:38 +0000}, + Note = {MAE obtained by considering the 17 molecules for which GS dipole moments have been reported in both Refs. \citenum{Sch08} and \citenum{Sil10b}, i.e., cyclopropene, cyclopentadiene, norbornadiene, furan, pyrrole, imidazole, pyridine, pyrimidine, pyridazine, formaldehyde, acetone, formamide, acetamide, propanamide, cytosine, thymine and uracil.}} + +@misc{zzz-dip-2, + Date-Added = {2016-07-01 06:33:55 +0000}, + Date-Modified = {2016-07-01 06:51:45 +0000}, + Note = {MAE obtained by considering the dipole moments of the lowest ES of each symmetry for the same 17 molecules (40 values) and removing only one outlier (2 $A'$ of formamide). For this outlier, the CC2 and CAS-PT2 ES dipoles differ by more than 4 D. By conserving this value in the statistic, a CC2/CAS-PT2 MAE of 0.52 D is reached (41 ES dipoles).}} + +@article{Chr95b, + Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:13:45 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470315}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7429-7441}, + Title = {Response Functions in the CC3 Iterative Triple Excitation Model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}} + +@article{Koc90, + Author = {Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:10:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.458814}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {3333--3344}, + Title = {Coupled Cluster Response Functions}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.458814}} + +@article{Koc97, + Author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2018-03-02 03:55:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.473322}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {1808--1818}, + Title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.473322}} + +@article{Sau15, + Author = {Stephan P.A. Sauer and Henrik F. Pitzner-Frydendahl and Mogens Buse and Hans J{\o}rgen Aa. Jensen and Walter Thiel}, + Date-Added = {2016-06-11 13:37:29 +0000}, + Date-Modified = {2017-01-18 03:24:20 +0000}, + Doi = {10.1080/00268976.2015.1048320}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Journal = {Mol. Phys.}, + Number = {13-14}, + Pages = {2026--2045}, + Title = {Performance of SOPPA-Based Methods in the Calculation of Vertical Excitation Energies and Oscillator Strengths}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1048320}} + +@article{Fal09, + Author = {Heidi H. Falden and Kasper R. Falster-Hansen and Keld L. Bak and Sten Rettrup and Stephan P. A. Sauer}, + Date-Added = {2016-06-11 13:35:25 +0000}, + Date-Modified = {2016-06-11 13:35:42 +0000}, + Doi = {10.1021/jp9037123}, + Eprint = {http://dx.doi.org/10.1021/jp9037123}, + Journal = {J. Phys. Chem. A}, + Number = {43}, + Pages = {11995--12012}, + Title = {Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons}, + Url = {http://dx.doi.org/10.1021/jp9037123}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9037123}} + +@article{Bak00, + Author = {Bak, Keld L. and Koch, Henrik and Oddershede, Jens and Christiansen, Ove and Sauer, Stephan P. A.}, + Date-Added = {2016-06-11 13:35:20 +0000}, + Date-Modified = {2018-07-26 08:12:38 +0000}, + Doi = {http://dx.doi.org/10.1063/1.480963}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4173--4185}, + Title = {Atomic Integral Driven Second Order Polarization Propagator Calculations of the Excitation Spectra of Naphthalene and Anthracene}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.480963}} + +@unpublished{zzz-tdrev-4, + Date-Added = {2016-06-06 06:09:16 +0000}, + Date-Modified = {2016-06-06 06:09:16 +0000}, + Note = {Let us also point out that studies coupling TD-DFT to molecular mechanics have still an hard time in treating the optimization of the QM part in its excited-state.}} + +@article{San16b, + Author = {Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2016-05-27 12:30:03 +0000}, + Date-Modified = {2016-10-11 07:18:29 +0000}, + Doi = {10.1002/wcms.1260}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {5}, + Pages = {460--486}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory}, + Url = {http://dx.doi.org/10.1002/wcms.1260}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}} + +@article{Maa15, + Author = {Maar, Ryan R. and Barbon, Stephanie M. and Sharma, Neha and Groom, Hilary and Luyt, Leonard G. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:33:23 +0000}, + Date-Modified = {2016-05-27 09:35:14 +0000}, + Doi = {10.1002/chem.201502821}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Pages = {15589--15599}, + Title = {Evaluation of Anisole-Substituted Boron Difluoride Formazanate Complexes for Fluorescence Cell Imaging}, + Url = {http://dx.doi.org/10.1002/chem.201502821}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201502821}} + +@article{Hes15, + Abstract = {Electrochemiluminescence (ECL) of a boron difluoride formazanate dye was investigated in the presence of tri-n-propylamine as a reductive co-reactant. The ECL mechanism was studied using ECL-voltage curves{,} spooling ECL{,} and accumulative ECL spectroscopy. The ECL occurs at 724 nm by three distinct{,} voltage-dependent mechanisms of light emission.}, + Author = {Hesari, Mahdi and Barbon, Stephanie M. and Staroverov, Viktor N. and Ding, Zhifeng and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:30:14 +0000}, + Date-Modified = {2016-05-27 09:30:18 +0000}, + Doi = {10.1039/C4CC10038G}, + Issue = {18}, + Journal = {Chem. Commun.}, + Pages = {3766-3769}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient electrochemiluminescence of a readily accessible boron difluoride formazanate dye}, + Url = {http://dx.doi.org/10.1039/C4CC10038G}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC10038G}} + +@article{Bar15c, + Abstract = {One of the most common strategies for the production of molecular materials with optical properties in the far-red/near-IR regions of the electromagnetic spectrum is their incorporation into dimeric architectures. In this paper{,} we describe the synthesis and characterization (1H{,} 11B{,} 13C and 19F NMR spectroscopy{,} IR and UV-vis absorption and emission spectroscopy{,} mass spectrometry and X-ray crystallography) of the first examples of boron difluoride (BF2) formazanate dimers. Specifically{,} the properties of meta- and para-substituted benzene-bridged dimers p-10 and m-10 were compared to closely related boron difluoride triphenyl formazanate complex 11 in order to assess the effect of electronic conjugation and cross conjugation on their light absorption/emission and electrochemical properties. While the properties of cross-conjugated dimer m-10 did not differ significantly from those of monomer 11{,} conjugated dimer p-10 exhibited red-shifted absorption and emission maxima and was easier to reduce electrochemically to its bis radical anion and bis dianion form compared to monomer 11. Both dimers are weakly emissive in the far-red/near-IR and exhibited large Stokes shifts (>110 nm{,} 3318 cm-1). Unlike a closely related para-substituted benzene-bridged boron dipyrromethene (BODIPY) dimer{,} the emission quantum yields measured for the BF2 formazanate dimers exceeded those observed for monomeric analogues.}, + Author = {Barbon, Stephanie M. and Price, Jacquelyn T. and Yogarajah, Umesh and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:29:20 +0000}, + Date-Modified = {2016-05-27 09:29:31 +0000}, + Doi = {10.1039/C5RA09505K}, + Issue = {69}, + Journal = {RSC Adv.}, + Pages = {56316--56324}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and characterization of conjugated/cross-conjugated benzene-bridged boron difluoride formazanate dimers}, + Url = {http://dx.doi.org/10.1039/C5RA09505K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA09505K}} + +@article{Bar14d, + Author = {Stephanie M. Barbon and Jacquelyn T. Price and Pauline A. Reinkeluers and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:28:21 +0000}, + Date-Modified = {2016-06-03 06:05:38 +0000}, + Doi = {10.1021/ic5016912}, + Eprint = {http://dx.doi.org/10.1021/ic5016912}, + Journal = {Inorg. Chem.}, + Pages = {10585--10593}, + Title = {Substituent-Dependent Optical and Electrochemical Properties of Triarylformazanate Boron Difluoride Complexes}, + Url = {http://dx.doi.org/10.1021/ic5016912}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic5016912}} + +@article{Bar14c, + Author = {Barbon, Stephanie M. and Reinkeluers, Pauline A. and Price, Jacquelyn T. and Staroverov, Viktor N. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:26:26 +0000}, + Date-Modified = {2016-05-27 09:35:37 +0000}, + Doi = {10.1002/chem.201404297}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, density functional calculations, electrochemistry, emission spectroscopy, X-ray diffraction}, + Pages = {11340--11344}, + Publisher = {WILEY-VCH Verlag}, + Title = {Structurally Tunable 3-Cyanoformazanate Boron Difluoride Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201404297}, + Volume = {20}, + Year = {2014}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201404297}} + +@article{Bar15b, + Author = {Stephanie M. Barbon and Viktor N. Staroverov and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:23:54 +0000}, + Date-Modified = {2016-06-03 06:05:33 +0000}, + Doi = {10.1021/acs.joc.5b00620}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Journal = {J. Org. Chem.}, + Pages = {5226--5235}, + Title = {Effect of Extended Ï€ Conjugation on the Spectroscopic and Electrochemical Properties of Boron Difluoride Formazanate Complexes}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00620}} + +@article{Cha14f, + Abstract = {Mono(formazanate) boron difluoride complexes (LBF2){,} which show remarkably facile and reversible ligand-based redox-chemistry{,} were synthesized by transmetallation of bis(formazanate) zinc complexes with boron trifluoride. The one-electron reduction product [LBF2]-[Cp2Co]+ and a key intermediate for the transmetallation reaction{,} the six-coordinate zinc complex (L(BF3))2Zn were isolated and fully characterized.}, + Author = {Chang, M.-C. and Otten, E.}, + Date-Added = {2016-05-27 08:59:58 +0000}, + Date-Modified = {2016-05-27 09:00:13 +0000}, + Doi = {10.1039/C4CC03244F}, + Issue = {56}, + Journal = {Chem. Commun.}, + Pages = {7431--7433}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands}, + Url = {http://dx.doi.org/10.1039/C4CC03244F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC03244F}} + +@article{Tam14, + Author = {Ingrid-Suzy Tamgho and Abed Hasheminasab and James T. Engle and Victor N. Nemykin and Christopher J. Ziegler}, + Date-Added = {2016-05-27 08:57:55 +0000}, + Date-Modified = {2016-05-27 09:35:02 +0000}, + Doi = {10.1021/ja502477a}, + Eprint = {http://dx.doi.org/10.1021/ja502477a}, + Journal = {J. Am. Chem. Soc.}, + Pages = {5623--5626}, + Title = {A New Highly Fluorescent and Symmetric Pyrrole--BF2 Chromophore: BOPHY}, + Url = {http://dx.doi.org/10.1021/ja502477a}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja502477a}} + +@article{Cha16, + Abstract = {The synthesis of a series of (formazanate)boron difluorides and their 1-electron reduction products is described. The neutral compounds are fluorescent with large Stokes shifts. DFT calculations suggest that a large structural reorganization accompanies photoexictation and accounts for the large Stokes shift. Reduction of the neutral boron difluorides occurs at the ligand and generates the corresponding radical anions. These complexes are non-fluorescent{,} allowing switching of the emission by changing the ligand oxidation state.}, + Author = {Chang, M.-C. and Chantzis, A. and Jacquemin, D. and Otten, E.}, + Date-Added = {2016-05-27 08:36:03 +0000}, + Date-Modified = {2016-06-07 18:17:30 +0000}, + Doi = {10.1039/C6DT01226D}, + Journal = {Dalton Trans.}, + Pages = {9477--9484}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts}, + Url = {http://dx.doi.org/10.1039/C6DT01226D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6DT01226D}} + +@article{Ge16, + Abstract = {Azadipyrromethenes were first described over 70 years ago as blue pigments{,} but now are rapidly emerging as a compound class with highly desirable near infrared photophysical properties. Since the turn of the century several routes to azadipyrromethenes have been developed and numerous post-synthesis derivatizations have allowed for their exploitation in both biological and material sciences. The relative ease of access to specifically designed derivatives is now allowing their use in multiple technological formats from real-time fluorescence imaging{,} to solar energy materials{,} to optoelectronic devices and many more. In this review we have highlighted the synthetic component of this story as it is the ability to generate the designer azadipyrromethene that opens the door to exciting applications.}, + Author = {Ge, Yuan and O{'}Shea, Donal F.}, + Date-Added = {2016-05-27 08:22:24 +0000}, + Date-Modified = {2016-10-06 12:40:23 +0000}, + Doi = {10.1039/C6CS00200E}, + Journal = {Chem. Soc. Rev.}, + Pages = {3846--3864}, + Publisher = {The Royal Society of Chemistry}, + Title = {Azadipyrromethenes: from traditional dye chemistry to leading edge applications}, + Url = {http://dx.doi.org/10.1039/C6CS00200E}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CS00200E}} + +@article{Pre16, + Author = {Presti, Davide and Labat, Fr{\'e}d{\'e}ric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Cristina Menziani, Maria and Adamo, Carlo}, + Date-Added = {2016-05-03 19:43:46 +0000}, + Date-Modified = {2016-05-03 19:43:46 +0000}, + Doi = {10.1002/jcc.24282}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {DFT, TD-DFT, molecular crystals, ONIOM QM/QM', photophysics}, + Number = {9}, + Pages = {861--870}, + Title = {Modeling Emission Features of Salicylidene Aniline Molecular Crystals: A QM/QM' Approach}, + Url = {http://dx.doi.org/10.1002/jcc.24282}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24282}} + +@article{Reb16, + Author = {Rebolini, Elisa and Toulouse, Julien}, + Date-Added = {2016-04-22 10:51:36 +0000}, + Date-Modified = {2017-01-18 03:19:49 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4943003}, + Eid = 094107, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094107}, + Title = {Range-Separated Time-Dependent Density-Functional Theory With a Frequency-Dependent Second-Order Bethe-Salpeter Correlation Kernel}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4943003}} + +@article{Hro10, + Author = {Peter Hrob{\'a}rik and Ivica Sigmundov{\'a} and Pavol Zahradn{\'\i}k and Peter Kas{\'a}k and Vladimir Arion and Edith Franz and Koen Clays}, + Date-Added = {2016-03-24 10:23:34 +0000}, + Date-Modified = {2016-03-24 10:23:46 +0000}, + Doi = {10.1021/jp108623d}, + Eprint = {http://dx.doi.org/10.1021/jp108623d}, + Journal = {J. Phys. Chem. C}, + Number = {50}, + Pages = {22289--22302}, + Title = {Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?}, + Url = {http://dx.doi.org/10.1021/jp108623d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp108623d}} + +@article{Cap13, + Abstract = {Abstract The coupled cluster \{CC2\} method has been employed for the computation of dipole moments and static first order hyperpolarizability of a large size push--pull molecule with an extended Ï€ electron system. The results are critically compared with the outcomes of electro-optical absorption measurements. \{CC2\} ground and excited state dipole moments are slightly overestimated with respect to the experimental ones, but their differences are well reproduced; good agreement has also been found for absorption wavelengths. Sum of state computations of the static first hyperpolarizability highlight the importance of at least two excited states. }, + Author = {Amedeo Capobianco and Roberto Centore and Sandra Fusco and Andrea Peluso}, + Date-Added = {2016-03-24 09:02:51 +0000}, + Date-Modified = {2016-03-24 09:03:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {126--129}, + Title = {Electro-optical properties from \{CC2\} Calculations: A comparison between theoretical and experimental results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Volume = {580}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}} + +@article{Eri13, + Author = {Janus J. Eriksen and Stephan P.A. Sauer and Kurt V. Mikkelsen and Ove Christiansen and Hans J{\o}rgen Aa. Jensen and Jacob Kongsted}, + Date-Added = {2016-03-24 08:53:26 +0000}, + Date-Modified = {2016-03-24 08:53:36 +0000}, + Doi = {10.1080/00268976.2013.793841}, + Eprint = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Journal = {Mol. Phys.}, + Number = {9-11}, + Pages = {1235--1248}, + Title = {Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline}, + Url = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Volume = {111}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2013.793841}} + +@article{Amo02, + Abstract = {A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state \{DFT\} calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used. }, + Author = {Roger D Amos}, + Date-Added = {2016-03-24 08:50:10 +0000}, + Date-Modified = {2016-03-24 08:50:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5--6}, + Pages = {612--615}, + Title = {Dipole moments in excited state \{DFT\} calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Volume = {364}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}} + +@article{Bed13, + Abstract = {Abstract In this Letter, we report on the performance of density functionals in computing ( Ï€ , Ï€ ∗ ) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The \{CC2\} coupled-cluster model and a large, property-oriented basis set are used to determine the reference values. The preliminary results of calculations of geometric derivatives of dipole moment difference, between the ( Ï€ , Ï€ ∗ ) excited state and the ground state, are also presented. }, + Author = {Joanna Bednarska and Agnieszka Roztoczy{\'n}ska and Wojciech Bartkowiak and Robert Zale{\'s}ny}, + Date-Added = {2016-03-24 08:31:58 +0000}, + Date-Modified = {2016-03-24 08:32:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {58--62}, + Title = {Comparative assessment of density functionals for excited-state dipole moments}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Volume = {584}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}} + +@article{Osm15, + Author = {Borys Osmialowski and Anna Zakrzewska and Beata Jedrzejewska and Anna Grabarz and Robert Zalesny and Wojciech Bartkowiak and Erkki Kolehmainen}, + Date-Added = {2016-03-16 13:10:58 +0000}, + Date-Modified = {2016-04-13 11:46:57 +0000}, + Doi = {10.1021/jo502244j}, + Eprint = {http://dx.doi.org/10.1021/jo502244j}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {2072--2080}, + Title = {Influence of Substituent and Benzoannulation on Photophysical Properties of 1-Benzoylmethyleneisoquinoline Difluoroborates}, + Url = {http://dx.doi.org/10.1021/jo502244j}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502244j}} + +@article{Pad16, + Abstract = {Solid state emitters based on excited state intramolecular proton transfer (ESIPT) have been attracting considerable interest since the past few years in the field of optoelectronic devices because of their desirable unique photophysical properties. The photophysical properties of the solid state ESIPT fluorophores determine their possible applicability in functional materials. Less fluorescence quantum efficiencies and short fluorescence lifetime in the solid state are the shortcomings of the existing ESIPT solid state emitters. Designing of ESIPT chromophores with high fluorescence quantum efficiencies and a long fluorescence lifetime in the solid state is a challenging issue because of the unclear mechanism of the solid state emitters in the excited state. Reported design strategies{,} detailed photophysical properties{,} and their applications will help in assisting researchers to overcome existing challenges in designing novel solid state ESIPT fluorophores for promising applications. This review highlights recently developed solid state ESIPT emitters with focus on molecular design strategies and their photophysical properties{,} reported in the last five years.}, + Author = {Padalkar, Vikas S. and Seki, Shu}, + Date-Added = {2016-02-19 09:34:02 +0000}, + Date-Modified = {2016-02-19 09:34:07 +0000}, + Doi = {10.1039/C5CS00543D}, + Issue = {1}, + Journal = {Chem. Soc. Rev.}, + Pages = {169-202}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters}, + Url = {http://dx.doi.org/10.1039/C5CS00543D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00543D}} + +@misc{zzz-esipt-3, + Date-Added = {2016-02-19 09:28:16 +0000}, + Date-Modified = {2016-02-19 09:28:16 +0000}, + Note = {Note that in the specific case selected, the relative energies of the tautomers on the excited-state surfaces are reversed by applying ADC(2) corrections.}} + +@article{Kni15, + Author = {S. Knippenberg and M. V. Bohnwagner and P. H. P. Harbach and A. Dreuw}, + Date-Added = {2016-01-22 06:53:57 +0000}, + Date-Modified = {2016-01-22 06:54:09 +0000}, + Doi = {10.1021/acs.jpca.5b00637}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Journal = {J. Phys. Chem. A}, + Number = {8}, + Pages = {1323--1331}, + Title = {Strong Electronic Coupling Dominates the Absorption and Fluorescence Spectra of Covalently Bound BisBODIPYs}, + Url = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.5b00637}} + +@article{Cha13d, + Abstract = {Abstract A series of substituted 2-hydroxysalicylidine benzohydrazides were converted into their phenyl-boron complexes in good yields upon reaction with phenylboronic acid. All new compounds were characterized by NMR, UV, IR, spectroscopy and mass spectrometry. The X-ray structures of two complexes demonstrate that the boron atoms adopt a tetrahedral geometry. The 11B \{NMR\} chemical shifts of the boron atom in the complexes are also consistent with the presence of tetracoordinate boron centres. The photophysical properties of the free benzohydrazide ligands and their boron complexes have been determined and display quantum yields below 1% with lifetimes in the range 10--10--10--11 s. }, + Author = {Rodrigo Chan-Navarro and V{\'\i}ctor M. Jim{\'e}nez-P{\'e}rez and Blanca M. Mu{\~n}oz-Flores and H.V. Rasika Dias and Ivana Moggio and Eduardo Arias and Gabriel Ramos-Ort{\'\i}z and Rosa Santillan and Concepci{\'o}n Garc{\'\i}a and Maria Eugenia Ochoa and Muhammed Yousufuddin and Noemi Waksman}, + Date-Added = {2016-01-21 08:26:00 +0000}, + Date-Modified = {2016-01-21 08:51:59 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Organic materials}, + Number = {3}, + Pages = {1036--1043}, + Title = {Luminescent Organoboron Compounds Derived from Salicylidenebenzohydrazide: Synthesis, Characterization, Structure, and Photophysical Properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}} + +@article{Sin10c, + Abstract = {Photon upconversion, the process wherein light of long wavelength is frequency converted to photons of higher energy, is readily achieved at low incident power through sensitized triplet--triplet annihilation (TTA) in various chromophore combinations spanning the \{UV\} to the near-IR. This emerging wavelength-shifting technology truly represents a viable route towards converting low energy terrestrial solar photons into light adequate to drive electron transfer in operational photovoltaics. Generalized molecular design constraints, all operational examples reported to date, and measurement techniques applied to these low power nonlinear processes are reviewed in this contribution. In many instances, direct visualization of this phenomenon is presented in solution and within various polymeric host materials. }, + Author = {Tanya N. Singh-Rachford and Felix N. Castellano}, + Date-Added = {2016-01-15 10:07:01 +0000}, + Date-Modified = {2017-01-18 03:04:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}, + Issn = {0010-8545}, + Journal = {Coord. Chem. Rev.}, + Keywords = {Solid-state upconversion}, + Number = {21--22}, + Pages = {2560--2573}, + Title = {Photon Upconversion Based on Sensitized Triplet--Triplet Annihilation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Volume = {254}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}} + +@article{Uoy12, + Author = {Uoyama, H. and Goushi, K. and Shizu, K. and Nomura, H. and Adachi, C.}, + Date-Added = {2016-01-14 18:54:39 +0000}, + Date-Modified = {2016-01-14 18:56:39 +0000}, + Journal = {Nature}, + Pages = {234--238}, + Title = {Highly Efficient Organic Light-Emitting Diodes from Delayed Fluorescence}, + Volume = {492}, + Year = {2012}} + +@article{Mon13b, + Abstract = {Herein we demonstrate for the first time that a boron promoted one-pot assembly reaction may be used to discover novel enzyme inhibitors. Inhibitors for HNE were simply assembled in excellent yields{,} high diastereoselectivities and IC50 up to 1.10 [small mu ]M{,} based on components like salicylaldehyde{,} aryl boronic acids and amino acids. The combination of synthetic{,} biochemical{,} analytical and theoretical studies allowed the identification of the 4-methoxy or the 4-diethyl amino substituent of the salicylaldehyde as the most important recognition moiety and the imine alkylation{,} lactone ring opening as key events in the mechanism of inhibition.}, + Author = {Montalbano, Francesco and Cal, Pedro M. S. D. and Carvalho, Marta A. B. R. and Goncalves, Lidia M. and Lucas, Susana D. and Guedes, Rita C. and Veiros, Luis F. and Moreira, Rui and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 13:09:01 +0000}, + Date-Modified = {2016-01-14 14:16:18 +0000}, + Doi = {10.1039/C3OB40614H}, + Issue = {27}, + Journal = {Org. Biomol. Chem.}, + Pages = {4465--4472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction}, + Url = {http://dx.doi.org/10.1039/C3OB40614H}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB40614H}} + +@article{San16, + Author = {Santos, F{\'a}bio M. F. and Rosa, Jo{\~a}o N. and Candeias, Nuno R. and Carvalho, C{\'a}tia Parente and Matos, Ana I. and Ventura, Ana E. and Florindo, Helena F. and Silva, Liana C. and Pischel, Uwe and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 12:46:27 +0000}, + Date-Modified = {2016-03-16 13:08:31 +0000}, + Doi = {10.1002/chem.201503943}, + Journal = {Chem. Eur. J.}, + Pages = {1631--1637}, + Title = {A Three-Component Assembly Promoted by Boronic Acids Delivers a Modular Fluorophore Platform (BASHY Dyes)}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201503943}} + +@article{Jia14b, + Author = {Lijuan Jiao and Yayang Wu and Sufan Wang and Xiaoke Hu and Ping Zhang and Changjiang Yu and Kebing Cong and Qianli Meng and Erhong Hao and M. Gra{\c c}a H. Vicente}, + Date-Added = {2016-01-09 18:19:45 +0000}, + Date-Modified = {2016-01-09 18:20:02 +0000}, + Doi = {10.1021/jo402160b}, + Eprint = {http://dx.doi.org/10.1021/jo402160b}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1830--1835}, + Title = {Accessing Near-Infrared-Absorbing BF2-Azadipyrromethenes via a Push--Pull Effect}, + Url = {http://dx.doi.org/10.1021/jo402160b}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo402160b}} + +@article{Ble15, + Author = {Bl\'eger, David and Hecht, Stefan}, + Date-Added = {2016-01-05 15:13:29 +0000}, + Date-Modified = {2016-01-05 15:24:19 +0000}, + Doi = {10.1002/anie.201500628}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {optical control, photochromism, photoswitches, stimuli-responsive systems, visible light}, + Number = {39}, + Pages = {11338--11349}, + Publisher = {WILEY-VCH Verlag}, + Title = {Visible-Light-Activated Molecular Switches}, + Url = {http://dx.doi.org/10.1002/anie.201500628}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201500628}} + +@article{Sin15, + Author = {Sukhdeep Singh and Karin Friedel and Marcel Himmerlich and Yong Lei and Gregor Schlingloff and Andreas Schober}, + Date-Added = {2016-01-05 15:11:55 +0000}, + Date-Modified = {2016-01-05 15:12:10 +0000}, + Doi = {10.1021/acsmacrolett.5b00653}, + Eprint = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Journal = {ACS Macro Lett.}, + Number = {11}, + Pages = {1273--1277}, + Title = {Spatiotemporal Photopatterning on Polycarbonate Surface through Visible Light Responsive Polymer Bound DASA Compounds}, + Url = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Volume = {4}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}} + +@article{Hel14b, + Author = {Sameh Helmy and Saemi Oh and Frank A. Leibfarth and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:01:38 +0000}, + Date-Modified = {2016-01-05 15:24:35 +0000}, + Doi = {10.1021/jo502206g}, + Eprint = {http://dx.doi.org/10.1021/jo502206g}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11316--11329}, + Title = {Design and Synthesis of Donor--Acceptor Stenhouse Adducts: A Visible Light Photoswitch Derived from Furfural}, + Url = {http://dx.doi.org/10.1021/jo502206g}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502206g}} + +@article{Hel14, + Author = {Sameh Helmy and Frank A. Leibfarth and Saemi Oh and Justin E. Poelma and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:00:07 +0000}, + Date-Modified = {2016-01-05 15:24:38 +0000}, + Doi = {10.1021/ja503016b}, + Eprint = {http://dx.doi.org/10.1021/ja503016b}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {8169--8172}, + Title = {Photoswitching Using Visible Light: A New Class of Organic Photochromic Molecules}, + Url = {http://dx.doi.org/10.1021/ja503016b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503016b}} + +@article{Ban12, + Author = {Bandara, H. M. Dhammika and Burdette, Shawn C.}, + Date-Added = {2016-01-05 14:06:35 +0000}, + Date-Modified = {2016-01-05 14:06:43 +0000}, + Doi = {10.1039/C1CS15179G}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {1809--1825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoisomerization in different classes of azobenzene}, + Url = {http://dx.doi.org/10.1039/C1CS15179G}, + Volume = {41}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CS15179G}} + +@incollection{Rau03, + Address = {San Diego}, + Author = {Hermann Rau}, + Booktitle = {Photoreactive Organic Thin Films}, + Date-Added = {2016-01-05 14:06:15 +0000}, + Date-Modified = {2016-01-05 15:22:56 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}, + Editor = {Knoll, Zouheir SekkatWolfgang}, + Isbn = {978-0-12-635490-4}, + Pages = {3 - 47}, + Publisher = {Academic Press}, + Title = {Photoisomerization of Azobenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}} + +@article{Ber62, + Author = {Berman, Elliot}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 14:00:07 +0000}, + Doi = {10.1021/j100817a512}, + Eprint = {http://dx.doi.org/10.1021/j100817a512}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2275--2275}, + Title = {Photochromic Spiropyrans}, + Url = {http://dx.doi.org/10.1021/j100817a512}, + Volume = {66}, + Year = {1962}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100817a512}} + +@article{Ber00, + Author = {Berkovic, Garry and Krongauz, Valeri and Weiss, Victor}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 13:59:37 +0000}, + Doi = {10.1021/cr9800715}, + Eprint = {http://dx.doi.org/10.1021/cr9800715}, + Journal = {Chem. Rev.}, + Number = {5}, + Pages = {1741-1754}, + Title = {Spiropyrans and Spirooxazines for Memories and Switches}, + Url = {http://dx.doi.org/10.1021/cr9800715}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr9800715}} + +@book{Iri13, + Date-Added = {2016-01-05 12:47:30 +0000}, + Date-Modified = {2016-01-05 12:48:30 +0000}, + Editor = {Irie, Masahiro and Yokoyama, Yasushi and Seki, Takahiro}, + Publisher = {Springer Japan}, + Title = {New Frontiers in Photochromism}, + Year = {2013}} + +@article{Jia12d, + Author = {Jiao, Lijuan and Wu, Yayang and Ding, Yin and Wang, Sufan and Zhang, Ping and Yu, Changjiang and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2015-12-27 07:36:21 +0000}, + Date-Modified = {2015-12-27 07:36:38 +0000}, + Doi = {10.1002/asia.201301362}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPY, N ligands, dyes/pigments, fluorescence, heterocycles}, + Number = {3}, + Pages = {805--810}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Aza-Dipyrromethene Boron Difluorides (Aza-BODIPYs) with High Fluorescent Quantum Yields}, + Url = {http://dx.doi.org/10.1002/asia.201301362}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201301362}} + +@article{Ada12, + Author = {Adarsh, Nagappanpillai and Shanmugasundaram, Madhesh and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2015-12-20 07:43:58 +0000}, + Date-Modified = {2015-12-20 07:44:39 +0000}, + Journal = {Chem. Eur. J.}, + Number = {40}, + Pages = {1521-3765}, + Title = {Aza-BODIPY Derivatives: Enhanced Quantum Yields of Triplet Excited States and the Generation of Singlet Oxygen and their Role as Facile Sustainable Photooxygenation Catalysts}, + Volume = {18}, + Year = {2012}} + +@article{Ott73, + Author = {Otterstedt, J. E. A.}, + Date-Added = {2015-12-07 13:28:46 +0000}, + Date-Modified = {2015-12-07 13:29:28 +0000}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5716--5725}, + Title = {Photostability and molecular structure}, + Volume = {58}, + Year = {1973}} + +@article{Suz14, + Author = {Suzuki, Naoya and Fukazawa, Aiko and Nagura, Kazuhiko and Saito, Shohei and Kitoh-Nishioka, Hirotaka and Yokogawa, Daisuke and Irle, Stephan and Yamaguchi, Shigehiro}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2018-03-13 13:43:59 +0000}, + Doi = {10.1002/anie.201404867}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, ESIPT, fluorescence, hydrogen bonds, Ï€ conjugation}, + Number = {31}, + Pages = {8231--8235}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence}, + Url = {http://dx.doi.org/10.1002/anie.201404867}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201404867}} + +@article{Zha15, + Author = {Zhang, Wei and Yan, Yongli and Gu, Jianmin and Yao, Jiannian and Zhao, Yong Sheng}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2015-12-03 07:30:21 +0000}, + Doi = {10.1002/anie.201502684}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {excited-state intramolecular proton transfer, laser switch, nanophotonics, organic nanowire, nanowire laser}, + Number = {24}, + Pages = {7125--7129}, + Publisher = {WILEY-VCH Verlag}, + Title = {Low-Threshold Wavelength-Switchable Organic Nanowire Lasers Based on Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/anie.201502684}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201502684}} + +@article{Jan14, + Author = {Jankowska, Joanna and Rode, Micha? F. and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:28:19 +0000}, + Date-Modified = {2015-12-03 07:28:24 +0000}, + Doi = {10.1002/cphc.201301205}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, conical intersection, molecular photoswitch, proton transfer, schiff bases}, + Number = {8}, + Pages = {1643--1652}, + Publisher = {WILEY-VCH Verlag}, + Title = {Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives}, + Url = {http://dx.doi.org/10.1002/cphc.201301205}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201301205}} + +@article{Jan15, + Abstract = {In this letter{,} we propose a novel{,} ultrafast{,} efficient molecular switch whose switching mechanism involves the electric field-driven intramolecular proton transfer. By means of ab initio quantum chemical calculations and on-the-fly dynamics simulations{,} we examine the switching performance of an isolated salicylidene aniline molecule and analyze the perspectives of its possible use as an electric field-controlled molecular electronics unit.}, + Author = {Jankowska, Joanna and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:25:54 +0000}, + Date-Modified = {2015-12-03 07:25:57 +0000}, + Doi = {10.1039/C5CP00686D}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14484-14488}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline}, + Url = {http://dx.doi.org/10.1039/C5CP00686D}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00686D}} + +@article{Dou94, + Abstract = {The spectral parameters of the fluorescence emission, produced during the photoinduced intramolecular transfer of a proton (or hydrogen atom) in derivatives of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole, were studied in several solvents at room temperature. In dry, non-polar solvents,only a single fluorescence band is observed, in the blue---green range, and is attributed to the tautomer produced by the shift of a hydrogen atom along the intramolecular hydrogen bond joining the phenolic oxygen and the imino N atom. In weak hydrogen-bonding solvents an additional UV (approximately 350 nm) band can be detected in both families of dyes. This is due to a small fraction of ground state open-enol form, which does not yield the excited state phototautomerization because the intramolecular hydrogen bond is missing. Several chromophores described here present good properties as ``proton transfer'' lasers, when pumped with pulses from an XeCl (308 nm) laser, e.g. the compound 4,5-dimethyl-2-(2'-hydroxyphenyl)imidazole, which shows an energy efficiency of 12%. The synthetic and anlytical details of all the dyes studied are described.}, + Author = {A. Douhal and F. Amat-Guerri and M.P. Lillo and A.U. Acu{\~n}a}, + Date-Added = {2015-12-03 06:41:44 +0000}, + Date-Modified = {2015-12-03 06:42:02 +0000}, + Doi = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Number = {2}, + Pages = {127--138}, + Title = {Proton transfer spectroscopy of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Volume = {78}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}} + +@article{Vaz08, + Author = {Vazquez, Sonia Rios and Rodriguez, M. Carmen Ruos and Mosquera, Manuel and Rodriguez-Prieto, Flor}, + Date-Added = {2015-12-03 06:39:52 +0000}, + Date-Modified = {2015-12-03 06:45:17 +0000}, + Doi = {10.1021/jp076634a}, + Eprint = {http://dx.doi.org/10.1021/jp076634a}, + Journal = {J. Phys. Chem. A}, + Number = {3}, + Pages = {376--387}, + Title = {Rotamerism, Tautomerism, and Excited-State Intramolecular Proton Transfer in 2-(4`-N,N-Diethylamino-2`-hydroxyphenyl)benzimidazoles:  Novel Benzimidazoles Undergoing Excited-State Intramolecular Coupled Proton and Charge Transfer}, + Url = {http://dx.doi.org/10.1021/jp076634a}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp076634a}} + +@article{Chi13, + Author = {Francis A. S. Chipem and Govindarajan Krishnamoorthy}, + Date-Added = {2015-12-03 06:38:00 +0000}, + Date-Modified = {2015-12-03 06:38:10 +0000}, + Doi = {10.1021/jp405804c}, + Eprint = {http://dx.doi.org/10.1021/jp405804c}, + Journal = {J. Phys. Chem. B}, + Number = {45}, + Pages = {14079-14088}, + Title = {Temperature Effect on Dual Fluorescence of 2-(2′-Hydroxyphenyl)benzimidazole and Its Nitrogen Substituted Analogues}, + Url = {http://dx.doi.org/10.1021/jp405804c}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp405804c}} + +@article{Als91, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2015-12-03 06:36:22 +0000}, + Date-Modified = {2015-12-04 13:30:12 +0000}, + Doi = {10.1021/j100178a043}, + Eprint = {http://dx.doi.org/10.1021/j100178a043}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {10503--10509}, + Title = {Keto-enol tautomerization of 2-(2'-hydroxyphenyl)benzoxazole and 2-(2'-hydroxy-4'-methylphenyl)benzoxazole in the triplet state: hydrogen tunneling and isotope effects. Transient absorption kinetics}, + Url = {http://dx.doi.org/10.1021/j100178a043}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100178a043}} + +@article{Ji15, + Author = {Shaomin Ji and Jie Ge and Daniel Escudero and Zhijia Wang and Jianzhang Zhao and Denis Jacquemin}, + Date-Added = {2015-11-17 12:47:09 +0000}, + Date-Modified = {2015-11-17 12:47:20 +0000}, + Doi = {10.1021/acs.joc.5b00691}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5958--5963}, + Title = {Molecular Structure--Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00691}} + +@article{Cys12, + Abstract = {The electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms of CIE XYZ and CIE Lab parameters was applied both to experimental and predicted spectra. It was found that the HSE03 method along with the 6-31G(d{,}p) basis set provides the most accurate color prediction{,} much better than other commonly used functionals such as B3LYP{,} CAM-B3LYP or PBE0. Besides{,} the influence of potential errors{,} introduced by theoretical predictions on color estimation{,} was examined for different wavelengths. The obtained results showed that color prediction is significantly dependent on the type of basis set and functional applied. The proposed methodology provides a simple{,} straightforward and more reliable way of theoretical protocols validation than just a comparison of experimental and estimated values of maximum absorbance wavelength.}, + Author = {Cysewski, Piotr and Jelinski, Tomasz and Przybylek, Maciej and Shyichuk, Aleksander}, + Date-Added = {2015-11-17 11:36:08 +0000}, + Date-Modified = {2015-11-17 11:36:12 +0000}, + Doi = {10.1039/C2NJ40327G}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {1836-1843}, + Publisher = {The Royal Society of Chemistry}, + Title = {Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol}, + Url = {http://dx.doi.org/10.1039/C2NJ40327G}, + Volume = {36}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2NJ40327G}} + +@book{Fer16, + Date-Added = {2015-11-10 16:22:16 +0000}, + Date-Modified = {2015-11-10 16:23:43 +0000}, + Editor = {Ferr\'e, N. and Filatov, M. and Huix-Rotllant, M.}, + Publisher = {Springer}, + Series = {Topics Curr. Chem.}, + Title = {Density-Functional Methods for Excited States}, + Volume = {368}, + Year = {2016}} + +@article{Men15b, + Author = {Mennucci, Benedetta}, + Date-Added = {2015-11-10 15:01:37 +0000}, + Date-Modified = {2015-11-10 15:01:51 +0000}, + Doi = {10.1002/qua.24889}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {quantum mechanical/molecular mechanics, polarizable continuum model, continuum solvation models, dispersion, solvation dynamics}, + Number = {18}, + Pages = {1202--1208}, + Title = {Modeling absorption and fluorescence solvatochromism with QM/Classical approaches}, + Url = {http://dx.doi.org/10.1002/qua.24889}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24889}} + +@article{Liu13b, + Abstract = {Special attention has been paid to understanding the structural effect on electronic structure and absorption spectra for an extensive series of functionalized aza-BODIPY molecules. We have employed the quadratic response theory as well as a sum-over-states approach involving few intermediate states to calculate the two-photon cross section ([small delta]max). The results suggest that chemical modifications on the aza-BODIPY core and peripheral moieties using various substituents can finely tune their linear and nonlinear optical properties. Therefore{,} some new fluorophores absorbing in the near infrared region and featuring considerably high [small delta]max at telecommunication wavelengths are proposed{,} which are excellent candidates for nonlinear transmission and fluorescent labeling materials. The investigation contributes a useful starting point for further design of more effective aza-BODIPY dyes and can be valuable as a foundation for future experimental research and development.}, + Author = {Liu, Xiaoting and Zhang, Jilong and Li, Kai and Sun, Xiaobo and Wu, Zhijian and Ren, Aimin and Feng, Jikang}, + Date-Added = {2015-11-01 15:41:22 +0000}, + Date-Modified = {2015-11-01 15:41:39 +0000}, + Doi = {10.1039/C3CP44435J}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4666-4676}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study}, + Url = {http://dx.doi.org/10.1039/C3CP44435J}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP44435J}} + +@article{Sch15, + Abstract = {A new class of pH-sensitive indicator dyes for optical carbon dioxide sensors based on di-OH-aza-BODIPYs is presented. These colorimetric indicators show absorption maxima in the near infrared range ([small lambda]max 670-700 nm for the neutral form{,} [small lambda]max 725-760 nm for the mono-anionic form{,} [small lambda]max 785-830 nm for the di-anionic form){,} high molar absorption coefficients of up to 77 000 M-1 cm-1 and unmatched photostability. Depending on the electron-withdrawing or electron-donating effect of the substituents the pKa values are tunable (8.7-10.7). Therefore{,} optical carbon dioxide sensors based on the presented dyes cover diverse dynamic ranges (0.007-2 kPa; 0.18-20 kPa and 0.2-100 kPa){,} which enables different applications varying from marine science and environmental monitoring to food packaging. The sensors are outstandingly photostable in the absence and presence of carbon dioxide and can be read out via absorption or via the luminescence-based ratiometric scheme using the absorption-modulated inner-filter effect. Monitoring of the carbon dioxide production/consumption of a Hebe plant is demonstrated.}, + Author = {Schutting, Susanne and Jokic, Tijana and Strobl, Martin and Borisov, Sergey M. and Beer, Dirk de and Klimant, Ingo}, + Date-Added = {2015-11-01 15:39:12 +0000}, + Date-Modified = {2015-11-01 15:39:20 +0000}, + Doi = {10.1039/C5TC00346F}, + Issue = {21}, + Journal = {J. Mater. Chem. C}, + Pages = {5474--5483}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR optical carbon dioxide sensors based on highly photostable dihydroxy-aza-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C5TC00346F}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5TC00346F}} + +@article{Dia14, + Author = {Alejandro D{\'\i}az-Moscoso and Edward Emond and David L. Hughes and Graham J. Tizzard and Simon J. Coles and Andrew N. Cammidge}, + Date-Added = {2015-11-01 15:19:41 +0000}, + Date-Modified = {2015-11-01 15:20:01 +0000}, + Doi = {10.1021/jo501863t}, + Eprint = {http://dx.doi.org/10.1021/jo501863t}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {8932--8936}, + Title = {Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives}, + Url = {http://dx.doi.org/10.1021/jo501863t}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501863t}} + +@article{Kuc12, + Abstract = {In this work, aza-boron-dipyrromethene (aza-BODIPY) compounds containing methoxy and hydroxy groups were synthesized. The effects of substitution and intramolecular charge transfer on linear and nonlinear optical absorptions (especially two photon absorption) of these \{BODIPY\} derivatives were investigated. Drastic spectral changes of aza-BODIPY compounds containing hydroxy group were observed in linear absorption spectra depending on basicity of solution. New bands in linear absorption spectra of phenolate form of these compounds appeared bellow 500 nm and above 700 nm in \{THF\} solution. These findings were caused by occurrence of the intramolecular charge transfer state in the phenolate form. Ultrafast pump probe spectroscopy experiments revealed that phenolic form shows only bleaching signal around 600 nm. On the other hand, the phenolate form showed fast growing nonlinear absorption signals bellow 500 nm and above 700 nm regions in addition to the bleaching signal around 600 nm. Intramolecular charge transfer state occurs above 700 nm and the lifetime of this state is found on the order of ultrafast time scales. Since the excitation of the fluorescence experiments is at 600 nm there is no fluorescence signal due to the relaxation of the energy through intramolecular charge transfer state. Aza-BODIPY compounds containing methoxy group did not show any two photon absorption properties due to weak electron-donating strength of methoxy group while aza-BODIPY compounds containing hydroxyl showed two photon absorption properties in wide spectral range (1200--1450 nm). Our results also indicated that intramolecular charge transfer enhances two photon absorption properties. }, + Author = {Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Mustafa Hayvalı and Halil Yılmaz and Birhan U{\u g}uz and Ula{\c s} K{\"u}r{\"u}m and H. Gul Yaglioglu and Ayhan Elmali}, + Date-Added = {2015-11-01 15:07:39 +0000}, + Date-Modified = {2015-11-01 15:07:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Two-photon absorption technique}, + Pages = {24--29}, + Title = {Synthesis, optical properties and ultrafast dynamics of aza-boron-dipyrromethene compounds containing methoxy and hydroxy groups and two-photon absorption cross-section}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}} + +@article{Wu14b, + Author = {Wu, Dan and Cheung, Shane and Daly, Robin and Burke, Helen and Scanlan, Eoin M. and O'Shea, Donal F.}, + Date-Added = {2015-11-01 11:52:36 +0000}, + Date-Modified = {2015-11-01 11:52:48 +0000}, + Doi = {10.1002/ejoc.201402960}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Imaging agents, Fluorochromes, Confocal microscopy, Carbohydrates, Click chemistry}, + Number = {31}, + Pages = {6841--6845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Glycoconjugation of an Azido-BF2--Azadipyrromethene Near-Infrared Fluorochrome}, + Url = {http://dx.doi.org/10.1002/ejoc.201402960}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201402960}} + +@article{Wu13b, + Author = {Dan Wu and Donal F. O'Shea}, + Date-Added = {2015-11-01 11:34:35 +0000}, + Date-Modified = {2015-11-01 11:34:44 +0000}, + Doi = {10.1021/ol401434c}, + Eprint = {http://dx.doi.org/10.1021/ol401434c}, + Journal = {Org. Lett.}, + Number = {13}, + Pages = {3392-3395}, + Title = {Synthesis and Properties of BF2-3,3′-Dimethyldiarylazadipyrromethene Near-Infrared Fluorophores}, + Url = {http://dx.doi.org/10.1021/ol401434c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401434c}} + +@article{Kar15, + Abstract = {Abstract New aza-boron-dipyrromethene compounds containing bromine atoms at various positions were designed and synthesized to enhance the triplet state population and two photon absorption properties for applications such as two-photon photodynamic therapy, triplet--triplet annihilation up-conversion. Steady state fluorescence and ultrafast pump probe spectroscopy techniques revealed that only 2, 6 positions of aza-boron-dipyrromethene core contribute to triplet state population significantly. Density function theory calculations showed that when bromine atoms introduced to 2, 6 position of aza-boron-dipyrromethene core, singlet and triplet energy levels get closer therefore probability of intersystem crossing increases. Z-scan experiments at 800 nm wavelengths revealed considerably large (610 GM) two photon absorption cross section value with respect to literature for compounds showing intersystem crossing mechanism. The efficient intersystem crossing and enhanced two-photon absorption properties make the investigated aza-boron-dipyrromethene compounds good candidates for two-photon photodynamic therapy application. }, + Author = {Ahmet Karatay and M. Ceren Miser and Xiaoneng Cui and Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Halil Yılmaz and G{\"o}khan Sevin{\c c} and Elif Akh{\"u}seyin and Xueyan Wu and Mustafa Hayvali and H. Gul Yaglioglu and Jianzhang Zhao and Ayhan Elmali}, + Date-Added = {2015-10-30 13:49:13 +0000}, + Date-Modified = {2015-10-30 13:49:20 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Z-scan technique}, + Pages = {286 - 294}, + Title = {The effect of heavy atom to two photon absorption properties and intersystem crossing mechanism in aza-boron-dipyrromethene compounds}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Volume = {122}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}} + +@article{Liu14, + Abstract = {Abstract We present the design, synthesis, photophysical properties and application for sensing mercury ion, of a series of excellent near infrared fluorescent aza-boron-dipyrromethene (aza-BODIPY) dyes. The introduction of different aromatic substituents to the aza-BODIPY core induced red-shifted absorption and emission wavelengths due to the extension of the Ï€-system. In addition, ``turn-off'' fluorescence responses and solution color changes selectively toward mercury ion have also been realized. The Hg2+-induced fluorescence quenching may be assigned to the energy or electron transfer from emissive aza-BODIPY core to Hg2+. }, + Author = {Shujuan Liu and Zhengjian Shi and Wenjuan Xu and Huiran Yang and Na Xi and Xiangmei Liu and Qiang Zhao and Wei Huang}, + Date-Added = {2015-10-30 13:44:54 +0000}, + Date-Modified = {2015-10-30 13:45:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Sensing}, + Pages = {145--153}, + Title = {A class of wavelength-tunable near-infrared aza-BODIPY dyes and their application for sensing mercury ion}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Volume = {103}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}} + +@article{Jia12c, + Abstract = {\{NIR\} diaryl aza-borondipyrromethene dyes (C-aza-BODIPY) and dialkynyl aza-borondipyrromethene dyes (E-aza-BODIPY) were synthesized from difluoro aza-borondipyrromethene dyes (F-aza-BODIPY) in 45--83% yields. By X-ray analysis the N--B distances (1.603 and 1.606 {\AA}) in C-aza-BODIPY were found to be longer than the corresponding bond of C-BODIPY by 0.02--0.04 {\AA}. C-aza-BODIPYs display remarkable blue shifts and low fluorescence quantum yields, and E-aza-BODIPYs have moderate fluorescence quantum yields (0.16--0.29). C- and E-aza-BODIPYs display good stability in weak acidic and basic conditions. E-aza-BODIPY was dialytic and suitable to staining of living cells. }, + Author = {Xin-Dong Jiang and Yantao Fu and Tao Zhang and Weili Zhao}, + Date-Added = {2015-10-30 13:42:22 +0000}, + Date-Modified = {2015-10-30 13:42:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {pH}, + Number = {42}, + Pages = {5703--5706}, + Title = {Synthesis and properties of \{NIR\} aza-BODIPYs with aryl and alkynyl substituents on the boron center}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Volume = {53}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}} + +@article{Kum15, + Abstract = {Abstract Sterically crowded 1,2,3,5,6,7-hexaarylated azaBODIPYs were synthesized in 25--35% yields by coupling 1,3,5,7-tetraaryl azaBODIPYs with six different aryl boronic acids under Pd(0) coupling conditions. The moderate reaction yields were attributed to steric congestion caused by two additional aryl groups introduced at the tetraaryl azaBODIPY core. The compounds were characterized by HRMS, 1D and 2D \{NMR\} spectroscopic techniques. The 1H, 19F and 11B \{NMR\} studies of hexaarylated azaBODIPYs showed slight upfield shifts compared to tetraaryl azaBODIPY indicating the slight alteration of electronic properties of azaBODIPY core upon introduction of two additional aryl groups on tetrararyl azaBODIPY. The absorption and fluorescence bands of hexaarylated azaBODIPYs experienced 7--10 nm hypsochromic shifts compared to tetraaryl azaBODIPY. The hexaarylated azaBODIPYs are weakly fluorescent with significant reduction in quantum yields and singlet state lifetimes compared to tetraarylated azaBODIPY. }, + Author = {Sunit Kumar and Tamanna K. Khan and Mangalampalli Ravikanth}, + Date-Added = {2015-10-30 13:24:11 +0000}, + Date-Modified = {2015-10-30 13:42:07 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2015.07.074}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Redox properties and C--C coupling}, + Number = {40}, + Pages = {7608--7613}, + Title = {Synthesis and properties of hexaarylated AzaBODIPYs}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Volume = {71}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2015.07.074}} + +@misc{zzz-esipt-2, + Date-Added = {2015-10-30 12:55:57 +0000}, + Date-Modified = {2015-10-30 12:55:57 +0000}, + Note = {The somehow large differences between experiment and theory could certainly be partly ascribed to the lack of solvent-solute hydrogen bonds in our model.}} + +@article{Pag88, + Author = {Page, Michael and McIver, James W.}, + Date-Added = {2015-10-30 12:51:05 +0000}, + Date-Modified = {2015-10-30 12:51:05 +0000}, + Doi = {http://dx.doi.org/10.1063/1.454172}, + Journal = JCP, + Number = {2}, + Pages = {922--935}, + Title = {On evaluating the reaction path Hamiltonian}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Volume = {88}, + Year = {1988}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.454172}} + +@article{Jok12, + Author = {Tijana Jokic and Sergey M. Borisov and Robert Saf and Daniel A. Nielsen and Michael K{\"u}hl and Ingo Klimant}, + Date-Added = {2015-10-30 11:48:16 +0000}, + Date-Modified = {2015-10-30 11:48:30 +0000}, + Doi = {10.1021/ac3011796}, + Eprint = {http://dx.doi.org/10.1021/ac3011796}, + Journal = {Anal. Chem.}, + Number = {15}, + Pages = {6723--6730}, + Title = {Highly Photostable Near-Infrared Fluorescent pH Indicators and Sensors Based on BF2-Chelated Tetraarylazadipyrromethene Dyes}, + Url = {http://dx.doi.org/10.1021/ac3011796}, + Volume = {84}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac3011796}} + +@article{Leb11d, + Author = {Sibel Y. Leblebici and Luis Catane and David E. Barclay and Tara Olson and Teresa L. Chen and Biwu Ma}, + Date-Added = {2015-10-30 11:41:47 +0000}, + Date-Modified = {2015-10-30 11:42:17 +0000}, + Doi = {10.1021/am201157d}, + Eprint = {http://dx.doi.org/10.1021/am201157d}, + Journal = {ACS App. Mat. Int.}, + Number = {11}, + Pages = {4469-4474}, + Title = {Near-Infrared Azadipyrromethenes as Electron Donor for Efficient Planar Heterojunction Organic Solar Cells}, + Url = {http://dx.doi.org/10.1021/am201157d}, + Volume = {3}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am201157d}} + +@article{Nep11, + Author = {Alexander B. Nepomnyashchii and Martin Br{\"o}ring and Johannes Ahrens and Allen J. Bard}, + Date-Added = {2015-10-30 11:33:42 +0000}, + Date-Modified = {2015-10-30 11:33:57 +0000}, + Doi = {10.1021/ja2010219}, + Eprint = {http://dx.doi.org/10.1021/ja2010219}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {8633--8645}, + Title = {Synthesis, Photophysical, Electrochemical, and Electrogenerated Chemiluminescence Studies. Multiple Sequential Electron Transfers in BODIPY Monomers, Dimers, Trimers, and Polymer}, + Url = {http://dx.doi.org/10.1021/ja2010219}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja2010219}} + +@article{Yua09, + Author = {Yuan, Mingjian and Yin, Xiaodong and Zheng, Haiyan and Ouyang, Canbin and Zuo, Zicheng and Liu, Huibiao and Li, Yuliang}, + Date-Added = {2015-10-30 10:41:06 +0000}, + Date-Modified = {2015-10-30 10:41:17 +0000}, + Doi = {10.1002/asia.200800391}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {chromophores, dendrimers, FRET, near-infrared, time-resolved spectroscopy}, + Number = {5}, + Pages = {707--713}, + Publisher = {WILEY-VCH Verlag}, + Title = {Light Harvesting and Efficient Energy Transfer in Dendritic Systems: New Strategy for Functionalized Near-Infrared BF2-Azadipyrromethenes}, + Url = {http://dx.doi.org/10.1002/asia.200800391}, + Volume = {4}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.200800391}} + +@article{Kil06, + Abstract = {Conformational control of the receptor-fluorophore orientation of BF2 chelated azadipyrromethene sensors reveals two photophysically different modes of analyte triggered fluorescence switching both of which exhibit large off-on fluorescence intensity responses to the light input-output of the sensors in the visible red spectral region.}, + Author = {Killoran, John and O{'}Shea, Donal F.}, + Date-Added = {2015-10-30 10:31:59 +0000}, + Date-Modified = {2015-10-30 10:32:05 +0000}, + Doi = {10.1039/B513878G}, + Issue = {14}, + Journal = {Chem. Commun.}, + Pages = {1503-1505}, + Publisher = {The Royal Society of Chemistry}, + Title = {Impact of a conformationally restricted receptor on the BF2 chelated azadipyrromethene fluorosensing platform}, + Url = {http://dx.doi.org/10.1039/B513878G}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B513878G}} + +@article{Sat93, + Author = {Sathyamoorthi, Govindarao and Soong, Mou-Ling and Ross, Timothy W. and Boyer, Joseph H.}, + Date-Added = {2015-10-30 10:23:42 +0000}, + Date-Modified = {2015-10-30 10:23:52 +0000}, + Doi = {10.1002/hc.520040613}, + Issn = {1098-1071}, + Journal = {Heteroatom Chem.}, + Number = {6}, + Pages = {603--608}, + Publisher = {VCH Publishers, Inc.}, + Title = {Fluorescent tricyclic β-azavinamidine--BF2 complexes}, + Url = {http://dx.doi.org/10.1002/hc.520040613}, + Volume = {4}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/hc.520040613}} + +@article{Mal15, + Author = {Eranda Maligaspe and Tom J. Pundsack and Lauren M. Albert and Yuriy V. Zatsikha and Pavlo V. Solntsev and David A. Blank and Victor N. Nemykin}, + Date-Added = {2015-10-30 08:11:20 +0000}, + Date-Modified = {2015-10-30 08:11:34 +0000}, + Doi = {10.1021/acs.inorgchem.5b00494}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {4167--4174}, + Title = {Synthesis and Charge-Transfer Dynamics in a Ferrocene-Containing Organoboryl aza-BODIPY Donor--Acceptor Triad with Boron as the Hub}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}} + +@article{Shi15, + Author = {Shimizu , Soji and Murayama, Ai and Haruyama, Takuya and Iino, Taku and Mori, Shigeki and Furuta , Hiroyuki and Kobayashi , Nagao}, + Date-Added = {2015-10-30 08:05:37 +0000}, + Date-Modified = {2016-10-08 17:30:48 +0000}, + Doi = {10.1002/chem.201501464}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, dyes/pigments, fluorescence, nitrogen heterocycles, solid-state emission}, + Number = {37}, + Pages = {12996--13003}, + Publisher = {WILEY-VCH Verlag}, + Title = {Benzo[c,d]indole-Containing Aza-BODIPY Dyes: Asymmetrization-Induced Solid-State Emission and Aggregation-Induced Emission Enhancement as New Properties of a Well-Known Chromophore}, + Url = {http://dx.doi.org/10.1002/chem.201501464}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201501464}} + +@article{Liu11e, + Author = {Liu, Hanzhuang and Mack, John and Guo, Qiuli and Lu, Hua and Kobayashi, Nagao and Shen, Zhen}, + Date-Added = {2015-10-30 07:53:53 +0000}, + Date-Modified = {2015-10-30 07:54:06 +0000}, + Doi = {10.1039/C1CC15746A}, + Issue = {44}, + Journal = {Chem. Commun.}, + Pages = {12092--12094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A selective colorimetric and fluorometric ammonium ion sensor based on the H-aggregation of an aza-BODIPY with fused pyrazine rings}, + Url = {http://dx.doi.org/10.1039/C1CC15746A}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC15746A}} + +@article{Lu11, + Author = {Lu, Hua and Shimizu, Soji and Mack, John and Shen, Zhen and Kobayashi, Nagao}, + Date-Added = {2015-10-30 07:34:23 +0000}, + Date-Modified = {2015-10-30 07:34:31 +0000}, + Doi = {10.1002/asia.201000641}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPYs, density functional theory, dyes/pigments, fluorescence, IR spectroscopy}, + Number = {4}, + Pages = {1026--1037}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Spectroscopic Properties of Fused-Ring-Expanded Aza-Boradiazaindacenes}, + Url = {http://dx.doi.org/10.1002/asia.201000641}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201000641}} + +@article{Kha14, + Author = {Khan, Tamanna K. and Sheokand, Preeti and Agarwal, Neeraj}, + Date-Added = {2015-10-29 15:51:05 +0000}, + Date-Modified = {2015-10-29 15:51:18 +0000}, + Doi = {10.1002/ejoc.201301300}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Fluorescence, Dyes/pigments, C--C coupling, Organic electronics, Boron}, + Number = {7}, + Pages = {1416--1422}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Studies of Aza-BODIPY-Based Ï€-Conjugates for Organic Electronic Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.201301300}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201301300}} + +@article{Aff14, + Abstract = {Photoactive 2-(2[prime or minute]-hydroxyphenyl)benzoxazole-1{,}4-dihydropyridine (HBO-DHP) dyads were obtained by a multicomponent one-pot Hantzsch synthesis using a fluorescent aldehyde{,} a 1{,}3-dicarbonylic compound and ammonium acetate. The key step in this synthetic methodology was the synthesis of the formyl benzoxazole derivative through a Duff-modified functionalization protocol. UV-Vis absorption and fluorescence emission spectroscopies were also applied to better understand the photophysics of these compounds. The three novel fluorescent compounds were obtained in moderate yields as stable solids with absorption in the UV region and emission in the blue-green region. Preliminary results indicate that after excitation both HBO and DHP fluorophores behave independently in the HBO-DHP structure.}, + Author = {Affeldt, Ricardo Ferreira and de Amorim Borges, Antonio Cesar and Russowsky, Dennis and Severo Rodembusch, Fabiano}, + Date-Added = {2015-10-29 09:17:42 +0000}, + Date-Modified = {2015-10-29 09:17:46 +0000}, + Doi = {10.1039/C4NJ00777H}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {4607-4614}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and fluorescence properties of benzoxazole-1{,}4-dihydropyridine dyads achieved by a multicomponent reaction}, + Url = {http://dx.doi.org/10.1039/C4NJ00777H}, + Volume = {38}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4NJ00777H}} + +@article{Seo13, + Author = {Seo, S. and Kim, D. and Jang, G. and Kim, D.-M. and Kim, D. W. and Seo, B.-K. and Lee, K.-W. and Lee, T. S.}, + Date-Added = {2015-10-29 09:13:16 +0000}, + Date-Modified = {2015-10-29 09:14:22 +0000}, + Journal = {React. Funct. Polym.}, + Pages = {451-456}, + Volume = {73}, + Year = {2013}} + +@article{Ala15a, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and S{\'a}nchez, F. and Moreno, M. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:12:38 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14569-14581}, + Volume = {17}, + Year = {2015}} + +@article{Ala15b, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and {\'a}nchez, F. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:13:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16257-16269}, + Volume = {17}, + Year = {2015}} + +@article{Gui15, + Author = {Mario Gutierrez and Noem{\'\i} Alarcos and Marta Liras and F{\'e}lix S{\'a}nchez and Abderrazzak Douhal}, + Date-Added = {2015-10-29 09:07:22 +0000}, + Date-Modified = {2015-10-29 09:07:35 +0000}, + Doi = {10.1021/jp511345z}, + Eprint = {http://dx.doi.org/10.1021/jp511345z}, + Journal = {J. Phys. Chem. B}, + Number = {2}, + Pages = {552--562}, + Title = {Switching to a Reversible Proton Motion in a Charge-Transferred Dye}, + Url = {http://dx.doi.org/10.1021/jp511345z}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511345z}} + +@article{Hol02, + Abstract = {Three new benzazole isothiocyanate (BzITC) fluorescent dyes, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzoxazole, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzimidazole and 2-(5′-isothiocyanate-2′-hydroxyphenyl)oxazole[4,5-b]pyridine, were synthesised, purified until optical purity grade and characterised by elemental analysis, 1H NMR, IR, UV--VIS and fluorescence spectroscopy. These dyes exhibit an intense fluorescence emission with a large Stokes shift due to an excited state intramolecular proton transfer (ESIPT) mechanism. The BzITCs were also studied for labelling three proteins (bovine serum albumin (BSA), concanavalin-A (con-A) and rabbit immunoglobulin G (rabbit IgG)) and the resulting conjugates presented good and stable fluorescence. A simple assay for detection of these proteins was reported here. The method is based on the direct fluorescence detection of protein-labelled with BzITC fluorophores after polyacrylamide gel electrophoresis and present potential use as fluorescent probes for proteins. }, + Author = {Marcelo G Holler and Leandra F Campo and Adriano Brandelli and Valter Stefani}, + Date-Added = {2015-10-29 09:00:55 +0000}, + Date-Modified = {2015-10-29 09:01:13 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Protein detection}, + Number = {1--3}, + Pages = {217--225}, + Title = {Synthesis and spectroscopic characterisation of 2-(2′-hydroxyphenyl)benzazole isothiocyanates as new fluorescent probes for proteins}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Volume = {149}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}} + +@article{Abo13, + Author = {Abou-Zied, O. K.}, + Date-Added = {2015-10-29 08:57:22 +0000}, + Date-Modified = {2017-02-17 12:32:00 +0000}, + Journal = {RSC Adv.}, + Pages = {8747-8755}, + Title = {Spectroscopy of hydroxyphenyl benzazoles in solution and human serum albumin: detecting flexibility, specificity and high affinity of the warfarin drug binding site}, + Volume = {3}, + Year = {2013}} + +@article{Hof14, + Author = {Hofener, S.}, + Date-Added = {2015-10-27 09:16:48 +0000}, + Date-Modified = {2015-10-27 09:17:28 +0000}, + Journal = {J. Comput. Chem.}, + Number = {23}, + Pages = {1716--1724}, + Title = {Coupled-cluster frozen-density embedding using resolution of the identity methods.}, + Volume = {35}, + Year = {2014}} + +@article{Sch12, + Author = {Tobias Schwabe and Kristian Sneskov and J{\'o}gvan Magnus Haugaard Olsen and Jacob Kongsted and Ove Christiansen and Christof H{\"a}ttig}, + Date-Added = {2015-10-27 09:16:10 +0000}, + Date-Modified = {2015-10-27 09:16:17 +0000}, + Doi = {10.1021/ct3003749}, + Eprint = {http://dx.doi.org/10.1021/ct3003749}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3274-3283}, + Title = {PERI--CC2: A Polarizable Embedded RI-CC2 Method}, + Url = {http://dx.doi.org/10.1021/ct3003749}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003749}} + +@article{Liu12, + Author = {Xiaogang Liu and Jacqueline M. Cole and Paul G. Waddell and Tze-Chia Lin and Jignesh Radia and Anita Zeidler}, + Date-Added = {2015-10-27 07:21:33 +0000}, + Date-Modified = {2015-10-27 07:23:06 +0000}, + Doi = {10.1021/jp209925y}, + Eprint = {http://dx.doi.org/10.1021/jp209925y}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {727-737}, + Title = {Molecular Origins of Optoelectronic Properties in Coumarin Dyes: Toward Designer Solar Cell and Laser Applications}, + Url = {http://dx.doi.org/10.1021/jp209925y}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp209925y}} + +@article{Tas15, + Abstract = {Coumarins fused with other aromatic units have recently emerged as a hot topic of research. Their synthesis is partly based on classical methodologies such as Pechmann reaction or Knoevenagel condensation{,} but it also sparked the discovery of completely new pathways. In very recent years so-called vertically expanded coumarins were synthesized{,} effectively expanding the portfolio of existing architectures. A subtle relationship exists between the structure of fused coumarins and their optical properties. Although absorption of UV-radiation and light is a unifying theme among these [small pi]-expanded coumarins{,} the fluorescence properties strongly depend on the structure. The mode of fusion{,} the type of additional ring and the presence of electron-donating and electron-withdrawing substituents all influence the photophysical parameters. Recent advances made it possible to modulate their absorption from 300 nm to 550 nm{,} resulting in new coumarins emitting orange light. This review serves as a guide through both synthesis strategies and structure-property relationship nuances. Strong intramolecular charge-transfer character made it possible to reach suitable values of two-photon absorption cross-section. Photophysical advantages of [small pi]-expanded coumarins have been already utilized in fluorescent probes and two-photon excited fluorescence microscopy.}, + Author = {Tasior, Mariusz and Kim, Dokyoung and Singha, Subhankar and Krzeszewski, Maciej and Ahn, Kyo Han and Gryko, Daniel T.}, + Date-Added = {2015-10-27 07:21:08 +0000}, + Date-Modified = {2015-10-27 07:21:26 +0000}, + Doi = {10.1039/C4TC02665A}, + Issue = {7}, + Journal = {J. Mater. Chem. C}, + Pages = {1421-1446}, + Publisher = {The Royal Society of Chemistry}, + Title = {$\Pi$-Expanded coumarins: synthesis{,} optical properties and applications}, + Url = {http://dx.doi.org/10.1039/C4TC02665A}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TC02665A}} + +@article{Hog84, + Author = {Hogberg, T. and Vora, M. and Drake, S. D. and MLitscher, L. A. and Chu, D. T. W.}, + Date-Added = {2015-10-27 07:12:52 +0000}, + Date-Modified = {2015-10-27 07:14:17 +0000}, + Journal = {Acta Chem. Scand. B}, + Pages = {359--366}, + Title = {Structure--Activity Relationships among DNA-Gyrase Inhibitors. Synthesis and Antimicrobial Evaluation of Chromones and Coumarins Related to Oxolinic Acid}, + Volume = {38}, + Year = {1984}} + +@article{Por06, + Author = {Poronik, E.M. and Shandura, M.P. and Kovtun, Yu.P.}, + Date-Added = {2015-10-27 07:10:40 +0000}, + Date-Modified = {2015-10-27 07:10:47 +0000}, + Doi = {10.1007/s10593-006-0102-6}, + Issn = {0009-3122}, + Journal = {Chem. Heterocyc. Compd.}, + Keywords = {6H,7H-[1]benzopyrano[3,4-c][1]benzopyran-6,7-dione; coumarinocoumarin; fluorescence}, + Language = {English}, + Number = {3}, + Pages = {410-411}, + Publisher = {Kluwer Academic Publishers-Consultants Bureau}, + Title = {Synthesis of 6H,7H-[1]benzopyrano-[3,4-c][1]benzopyran-6,7-diones}, + Url = {http://dx.doi.org/10.1007/s10593-006-0102-6}, + Volume = {42}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10593-006-0102-6}} + +@article{Du15, + Author = {Likai Du and Zhenggang Lan}, + Date-Added = {2015-10-21 13:22:51 +0000}, + Date-Modified = {2015-10-21 13:23:00 +0000}, + Doi = {10.1021/ct501106d}, + Eprint = {http://dx.doi.org/10.1021/ct501106d}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1360-1374}, + Title = {An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications}, + Url = {http://dx.doi.org/10.1021/ct501106d}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct501106d}} + +@article{Lau14c, + Author = {Laurent, Ad{\`e}leD. and Jacquemin, Denis}, + Date-Added = {2015-10-21 13:08:50 +0000}, + Date-Modified = {2015-10-21 13:08:50 +0000}, + Doi = {10.1007/s11426-014-5156-1}, + Issn = {1674-7291}, + Journal = {Sc. China Chem.}, + Keywords = {excited-state intramolecular proton transfer (ESIPT); time-dependent density functional theory (TD-DFT); benzoselenadiazole}, + Language = {English}, + Number = {10}, + Pages = {1363-1368}, + Publisher = {Science China Press}, + Title = {Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look}, + Url = {http://dx.doi.org/10.1007/s11426-014-5156-1}, + Volume = {57}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11426-014-5156-1}} + +@misc{zzz-bse-1, + Date-Added = {2015-09-24 06:35:53 +0000}, + Date-Modified = {2015-09-24 06:35:53 +0000}, + Note = {The $t_1^+$ notation means a time infinitesimally larger than $t_1$ for causality}} + +@article{Bae13, + Abstract = {A number of consequences of the presence of the exchange-correlation hole potential in the Kohn-Sham potential are elucidated. One consequence is that the HOMO-LUMO orbital energy difference in the KS-DFT model (the KS gap) is not }, + Author = {Baerends, E. J. and Gritsenko, O. V. and van Meer, R.}, + Date-Added = {2015-09-11 11:29:17 +0000}, + Date-Modified = {2015-09-11 11:29:20 +0000}, + Doi = {10.1039/C3CP52547C}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16408-16425}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Kohn-Sham gap{,} the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies}, + Url = {http://dx.doi.org/10.1039/C3CP52547C}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52547C}} + +@article{Jac16c, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Modified = {2016-10-01 10:17:19 +0000}, + Journal = {Mol. Phys.}, + Pages = {957--967}, + Title = {Assessment of the Convergence of Partially Self-Consistent BSE/$GW$ Calculations}, + Volume = {114}, + Year = {2015}} + +@article{Lju15, + Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and Sanchez-Portal, D.}, + Date-Modified = {2017-01-18 03:18:25 +0000}, + Journal = {Phys. Rev. B}, + Pages = {075422}, + Title = {Cubic-Scaling Iterative Solution of the Bethe-Salpeter Equation for Finite Systems}, + Volume = {92}, + Year = {2015}} + +@article{Eps41, + Author = {L. F. Epstein and F. Karush and E. Rabinowitch}, + Date-Added = {2015-08-27 13:22:18 +0000}, + Date-Modified = {2015-08-27 13:22:51 +0000}, + Doi = {10.1364/JOSA.31.000077}, + Journal = {J. Opt. Soc. Am.}, + Month = {Jan}, + Number = {1}, + Pages = {77--84}, + Publisher = {OSA}, + Title = {A Spectrophotometric Study of Thionine}, + Url = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Volume = {31}, + Year = {1941}, + Bdsk-Url-1 = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Bdsk-Url-2 = {http://dx.doi.org/10.1364/JOSA.31.000077}} + +@article{Lai84, + Author = {W. C. Lai and N. S. Dixit and R. A. Mackay}, + Date-Added = {2015-08-27 13:18:42 +0000}, + Date-Modified = {2015-08-27 13:18:54 +0000}, + Doi = {10.1021/j150666a051}, + Eprint = {http://dx.doi.org/10.1021/j150666a051}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5364--5368}, + Title = {Formation of H aggregates of thionine dye in water}, + Url = {http://dx.doi.org/10.1021/j150666a051}, + Volume = {88}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j150666a051}} + +@article{Neu00, + Author = {Neumann, Miguel G. AND Gessner, Fergus AND Cione, Ana P. P. AND Sartori, Rog\~A\copyrightrio A. AND Cavalheiro, Carla C. Schmitt}, + Crossref = {10.1590/S0100-40422000000600016}, + Date-Added = {2015-08-27 13:07:11 +0000}, + Date-Modified = {2015-08-27 13:07:34 +0000}, + Issn = {0100-4042}, + Journal = {{Qu\~A\-mica Nova}}, + Language = {pt}, + Month = {12}, + Pages = {818--824}, + Publisher = {scielo}, + Title = {{Intera\~A\S\~A\mues entre corantes e argilas em suspens\~A\poundso aquosa}}, + Url = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}, + Volume = {23}, + Year = {2000}, + Bdsk-Url-1 = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}} + +@article{Bas01, + Author = {Basu, S. and Ray, D. and Bhowmik, B. B.}, + Date-Added = {2015-08-27 13:02:53 +0000}, + Date-Modified = {2015-08-27 13:04:21 +0000}, + Journal = {Indian J. Chem.}, + Pages = {460--465}, + Title = {Photophysical studies of thionine dye in different solvents and in PC liposome}, + Volume = {40A}, + Year = {2001}} + +@article{Gha08, + Author = {A. Ghanadzadeh and A. Zeini and A. Kashef and M. Moghadam}, + Date-Added = {2015-08-27 12:52:31 +0000}, + Date-Modified = {2015-08-27 12:52:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}, + Issn = {0167-7322}, + Journal = {J. Mol. Liquids}, + Keywords = {Exciton theory}, + Number = {1--3}, + Pages = {100--106}, + Title = {Concentration effect on the absorption spectra of oxazine1 and methylene blue in aqueous and alcoholic solutions}, + Url = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Volume = {138}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}} + +@article{Sin67, + Author = {G. S. Singhal and Eugene Rabinowitch}, + Date-Added = {2015-08-27 12:47:05 +0000}, + Date-Modified = {2015-08-27 12:47:19 +0000}, + Doi = {10.1021/j100869a039}, + Eprint = {http://dx.doi.org/10.1021/j100869a039}, + Journal = {J. Phys. Chem.}, + Number = {10}, + Pages = {3347--3349}, + Title = {Changes in the absorption spectrum of methylene blue with pH}, + Url = {http://dx.doi.org/10.1021/j100869a039}, + Volume = {71}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100869a039}} + +@article{Heg05, + Author = {Dominik Heger,† and Jaromr Jirkovsk,‡ and and Petr Kln*,†}, + Date-Added = {2015-08-27 12:43:25 +0000}, + Date-Modified = {2015-08-27 12:43:41 +0000}, + Doi = {10.1021/jp050439j}, + Eprint = {http://dx.doi.org/10.1021/jp050439j}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {6702--6709}, + Title = {Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy}, + Url = {http://dx.doi.org/10.1021/jp050439j}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050439j}} + +@article{Ber73b, + Author = {K. Bergmann and C. T. O'Konski}, + Date-Added = {2015-08-27 12:32:45 +0000}, + Date-Modified = {2015-08-27 12:33:00 +0000}, + Doi = {10.1021/j100804a048}, + Eprint = {http://dx.doi.org/10.1021/j100804a048}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {2169-2177}, + Title = {A SPECTROSCOPIC STUDY OF METHYLENE BLUE MONOMER, DIMER, AND COMPLEXES WITH MONTMORILLONITE}, + Url = {http://dx.doi.org/10.1021/j100804a048}, + Volume = {67}, + Year = {1963}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100804a048}} + +@article{Bal70, + Abstract = {The optical absorption bandshapes of the monomeric and dimeric states in aqueous solution of Acridine Orange{,} Thionine{,} and Methylene Blue are presented. They differ significantly from those previously reported. By making use of local field theory the positions and bandshapes of the dimer spectra can be well reproduced but the presence of an isosbestic point at low frequency is anomalous.}, + Author = {Ballard, R. E. and Park, C. H.}, + Date-Added = {2015-08-27 12:28:32 +0000}, + Date-Modified = {2015-08-27 12:28:40 +0000}, + Doi = {10.1039/J19700001340}, + Issue = {0}, + Journal = {J. Chem. Soc. A}, + Pages = {1340--1343}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical absorption bandshapes of Acridine Orange{,} Thionine{,} and Methylene Blue in monomeric and dimeric states}, + Url = {http://dx.doi.org/10.1039/J19700001340}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J19700001340}} + +@article{Ant99, + Abstract = {The monomer--dimer equilibrium in several ionic dyes (Methylene Blue, Acridine Orange, Nile Blue A, Neutral Red, Rhodamine 6G and Safranine O) has been investigated by means of UV--Vis spectroscopy. The data have been processed by a recently developed method for quantitative analysis of undefined mixtures, based on simultaneous resolution of the overlapping bands in the whole set of absorption spectra. In the cases of Acridine Orange a second chemometric approach has been used as a reference. It is based on a decomposition of the recorded spectra into a product of target and projection matrices using non iterative partial least squares (NIPALS). The matrices are then rotated to give the correct concentrations, spectral profiles of the components and the equilibrium constant. The dimeric constants determined by the two methods were in excellent agreement, evidencing the accuracy of the analysis. From the calculated dimeric constant and monomer and dimer spectra, the structures of the dimeric forms of the studied dyes are estimated. }, + Author = {L. Antonov and G. Gergov and V. Petrov and M. Kubista and J. Nygren}, + Date-Added = {2015-08-26 14:50:46 +0000}, + Date-Modified = {2015-08-26 14:50:54 +0000}, + Doi = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}, + Issn = {0039-9140}, + Journal = {Talanta}, + Keywords = {Ionic dyes}, + Number = {1}, + Pages = {99--106}, + Title = {UV/Vis spectroscopic and chemometric study on the aggregation of ionic dyes in water}, + Url = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Volume = {49}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}} + +@article{Sha08, + Abstract = {The host-guest interactions of the neutral (AO) and cationic (AOH+) forms of the dye acridine orange with the macrocyclic hosts cucurbit[7]uril (CB7) and [small beta]-cyclodextrin ([small beta]-CD) were investigated by using ground-state absorption and steady-state as well as time-resolved fluorescence measurements. The cationic form undergoes no significant complexation with [small beta]-CD{,} but binds strongly with CB7 (Keq = 2.0 [times] 105 M-1){,} causing a large enhancement in fluorescence intensity and lifetime of the dye in the latter host. The strong and selective binding of AOH+ with CB7 is attributed to ion-dipole interactions involving the ureido carbonyl rims of CB7 and the charged AOH+. In contrast{,} the neutral AO form of the dye shows quite similar binding with both CB7 and [small beta]-CD{,} but the binding constants are lower by more than two orders of magnitude compared to that of the AOH+-CB7 system. CB7 and [small beta]-CD show a contrasting behavior in modifying the acid-base character of the dye{,} shifting its pKa by about 2.6 units upward and about 0.7 units downward{,} in the two respective cases. These divergent pKa shifts of the dye arise from the differential affinity of the two host molecules to encapsulate the protonated and neutral form of the dye.}, + Author = {Shaikh, Mhejabeen and Mohanty, Jyotirmayee and Singh, Prabhat K. and Nau, Werner M. and Pal, Haridas}, + Date-Added = {2015-08-26 14:39:47 +0000}, + Date-Modified = {2015-08-26 14:39:51 +0000}, + Doi = {10.1039/B715815G}, + Issue = {4}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {408-414}, + Publisher = {The Royal Society of Chemistry}, + Title = {Complexation of acridine orange by cucurbit[7]uril and [small beta]-cyclodextrin: photophysical effects and pKa shifts}, + Url = {http://dx.doi.org/10.1039/B715815G}, + Volume = {7}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B715815G}} + +@article{Alb65, + Author = {Albert, Adrien}, + Date-Added = {2015-08-26 13:46:05 +0000}, + Date-Modified = {2015-08-26 13:46:09 +0000}, + Doi = {10.1039/JR9650004653}, + Issue = {0}, + Journal = {J. Chem. Soc.}, + Pages = {4653-4657}, + Publisher = {The Royal Society of Chemistry}, + Title = {864. Acridine syntheses and reactions. Part VI. A new dehalogenation of 9-chloroacridine and its derivatives. Further acridine ionisation constants and ultraviolet spectra}, + Url = {http://dx.doi.org/10.1039/JR9650004653}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/JR9650004653}} + +@article{Bar14, + Abstract = {The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems.}, + Author = {Barone, Vincenzo and Biczysko, Malgorzata and Borkowska-Panek, Monika and Bloino, Julien}, + Date-Added = {2015-08-19 09:06:58 +0000}, + Date-Modified = {2015-08-19 09:07:01 +0000}, + Doi = {10.1002/cphc.201402300}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {chlorophyll, environmental effects, line shapes, UV/Vis spectra, vibronic effects}, + Number = {15}, + Pages = {3355--3364}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a}, + Url = {http://dx.doi.org/10.1002/cphc.201402300}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201402300}} + +@article{Bai13, + Author = {Baiardi, Alberto and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-19 08:51:20 +0000}, + Date-Modified = {2015-08-19 08:51:31 +0000}, + Doi = {10.1021/ct400450k}, + Eprint = {http://dx.doi.org/10.1021/ct400450k}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4097--4115}, + Title = {General Time Dependent Approach to Vibronic Spectroscopy Including Franck--Condon, Herzberg--Teller, and Duschinsky Effects}, + Url = {http://dx.doi.org/10.1021/ct400450k}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400450k}} + +@article{Bre10, + Abstract = {A nonlinear-least-squares algorithm was implemented in the context of iterative fitting of UV--visible spectra. This model mixes energetic transition data computed by a TD-DFT approach, using exchange and correlation hybrid functionals, with parameters determined by curve fitting. UV--visible spectra are modeled as a sum of gaussian function with a full width at half maximum (FWHM) fitted for each electronic transition. This model mixing theoretical and experimental data, is able to reproduce experiments with a faithful similarity. }, + Author = {Eric A.G. Br\'emond and Jerome Kieffer and Carlo Adamo}, + Date-Added = {2015-08-18 06:46:48 +0000}, + Date-Modified = {2015-08-18 06:50:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: THEOCHEM}, + Keywords = {Curve fitting}, + Number = {1--3}, + Pages = {52--56}, + Title = {A reliable method for fitting TD-DFT transitions to experimental UV--visible spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Volume = {954}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}} + +@incollection{Hui15, + Author = {Huix-Rotllant, Miquel and Nikiforov, Alexander and Thiel, Walter and Filatov, Michael}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-08-17 07:51:30 +0000}, + Date-Modified = {2015-08-17 07:54:01 +0000}, + Keywords = {conical intersections; ensemble DFT; excited states; spin-flip TD-DFT; TD-DFT}, + Language = {English}, + Pages = {1-32}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Description of Conical Intersections with Density Functional Methods}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_631}} + +@article{Lat15b, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:44:16 +0000}, + Date-Modified = {2015-08-08 10:44:35 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {7253--7257}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Vaz15, + Author = {Vazart, Fanny and Latouche, Camille and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:41:25 +0000}, + Date-Modified = {2015-08-08 10:41:37 +0000}, + Doi = {10.1021/acs.inorgchem.5b00734}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5588--5595}, + Title = {Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}} + +@article{Lat15, + Author = {Latouche, Camille and Skouteris, Dimitrios and Palazzetti, Federico and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:38:30 +0000}, + Date-Modified = {2015-08-08 10:38:42 +0000}, + Doi = {10.1021/acs.jctc.5b00257}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3281--3289}, + Title = {TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00257}} + +@article{Cha13c, + Author = {Chantzis, Agisilaos and Laurent, Ad{\`e}le D. and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2015-08-08 10:36:47 +0000}, + Date-Modified = {2015-08-08 10:37:01 +0000}, + Doi = {10.1021/ct400597f}, + Eprint = {http://dx.doi.org/10.1021/ct400597f}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4517--4525}, + Title = {Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?}, + Url = {http://dx.doi.org/10.1021/ct400597f}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400597f}} + +@article{Car13c, + Author = {Caricato, Marco}, + Date-Added = {2015-08-08 09:42:03 +0000}, + Date-Modified = {2018-05-08 13:13:20 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4816482}, + Eid = 044116, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044116}, + Title = {A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4816482}} + +@article{Dre15, + Author = {Dreuw, Andreas and Wormit, Michael}, + Date-Added = {2015-07-22 09:41:07 +0000}, + Date-Modified = {2016-10-08 17:52:43 +0000}, + Doi = {10.1002/wcms.1206}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {1}, + Pages = {82--95}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, + Url = {http://dx.doi.org/10.1002/wcms.1206}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1206}} + +@article{Hir15, + Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + Date-Added = {2015-06-30 07:48:41 +0000}, + Date-Modified = {2017-01-18 03:18:04 +0000}, + Doi = {10.1103/PhysRevB.91.205111}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {8}, + Pages = {205111}, + Publisher = {American Physical Society}, + Title = {All-Electron $GW$+Bethe-Salpeter Calculations on Small Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.205111}} + +@misc{zzz-bse2-6, + Date-Added = {2015-06-26 12:19:01 +0000}, + Date-Modified = {2015-06-26 12:19:01 +0000}, + Note = {Thiophene containing: {\bfseries XIV}, {\bfseries XV}, {\bfseries XVIII}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries LII}, {\bfseries LIII}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXII}, {\bfseries XLIII}, {\bfseries LXVII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-5, + Date-Added = {2015-06-26 12:17:25 +0000}, + Date-Modified = {2015-06-26 12:17:25 +0000}, + Note = {Hydrocarbons: {\bfseries I}, {\bfseries X}, {\bfseries XX} and {\bfseries XLI}--{\bfseries XLVII}.}} + +@misc{zzz-bse2-4, + Date-Added = {2015-06-26 12:14:15 +0000}, + Date-Modified = {2015-06-26 12:14:15 +0000}, + Note = {Dipolar CT subgroup: {\bfseries III}, {\bfseries XIII}, {\bfseries XXIV}, {\bfseries XXXV}, {\bfseries LIX}, {\bfseries LXXII}, {\bfseries LXXIII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-1, + Date-Added = {2015-06-26 12:11:27 +0000}, + Date-Modified = {2015-06-26 12:11:27 +0000}, + Note = {This subsect includes 33 dyes: {\bfseries I}, {\bfseries II}, {\bfseries III}, {\bfseries IV}, {\bfseries V}, {\bfseries VI}, {\bfseries VII}, {\bfseries VIII}, {\bfseries IX}, {\bfseries X}, {\bfseries XI}, {\bfseries XII}, {\bfseries XIV}, {\bfseries XV}, {\bfseries XVI}, {\bfseries XVII}, {\bfseries XIX}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXXIV}, {\bfseries XLI}, {\bfseries XLII}, {\bfseries XLIII}, {\bfseries XLV}, {\bfseries XLVI}, {\bfseries XLIX}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LXI}, {\bfseries LXII} and {\bfseries LXIII}.}} + +@article{Fab15, + Author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2015-06-26 11:12:22 +0000}, + Date-Modified = {2017-01-18 03:13:43 +0000}, + Doi = {10.1103/PhysRevB.91.155109}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {9}, + Pages = {155109}, + Publisher = {American Physical Society}, + Title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.155109}} + +@article{Pri15b, + Abstract = {The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units{,} such as thiophene and its oligomers{,} is as challenging as it is contentious. A comprehensive excited state dynamics analysis of these systems utilizing reliable electronic structure approaches is currently lacking{,} with earlier pictures of the photochemistry of these systems being conceived based upon high-level static computations or lower level dynamic trajectories. Here a detailed surface hopping molecular dynamics of thiophene and bithiophene using the algebraic diagrammatic construction to second order (ADC(2)) method is presented. Our findings illustrate that ring puckering plays an important role in thiophene photochemistry and that the photostability increases when going upon dimerization into bithiophene.}, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Corminboeuf, Clemence}, + Date-Added = {2015-06-25 12:43:42 +0000}, + Date-Modified = {2015-06-25 12:43:52 +0000}, + Doi = {10.1039/C5CP01429H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14719--14730}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems}, + Url = {http://dx.doi.org/10.1039/C5CP01429H}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP01429H}} + +@article{Pla15, + Author = {Plasser, Felix and Dreuw, Andreas}, + Date-Added = {2015-06-25 12:39:31 +0000}, + Date-Modified = {2015-06-25 12:46:18 +0000}, + Doi = {10.1021/jp5122917}, + Eprint = {http://dx.doi.org/10.1021/jp5122917}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1023--1036}, + Title = {High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes}, + Url = {http://dx.doi.org/10.1021/jp5122917}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5122917}} + +@article{Aqu14, + Abstract = {A comprehensive theoretical study of the electronically excited states in complexes between tetracyanoethylene (TCNE) and three aromatic electron donors{,} benzene{,} naphthalene and anthracene{,} was performed with a focus on charge transfer (CT) transitions. The results show that the algebraic diagrammatic construction method to second order (ADC(2)) provides excellent possibilities for reliable calculations of CT states. Significant improvements in the accuracy of the computed transition energies are obtained by using the scaled opposite-spin (SOS) variant of ADC(2). Solvent effects were examined on the basis of the conductor-like screening model (COSMO) which has been implemented recently in the ADC(2) method. The dielectric constant and the refractive index of dichloromethane have been chosen in the COSMO calculations to compare with experimental solvatochromic effects. The computation of optimized ground state geometries and enthalpies of formation has been performed at the second-order Moller-Plesset perturbation theory (MP2) level. By comparison with experimental data and with high-level coupled-cluster methods including explicitly correlated (F12) wave functions{,} the importance of the SOS approach is demonstrated for the ground state as well. In the benzene-TCNE complex{,} the two lowest electronic excitations are of CT character whereas in the naphthalene and anthracene TCNE complexes three low-lying CT states are observed. As expected{,} they are strongly stabilized by the solvent. Geometry optimization in the lowest excited state allowed the calculation of fluorescence transitions. Solvent effects lead to a zero gap between S1 and S0 for the anthracene-TCNE complex. Therefore{,} in the series of benzene-TCNE to anthracene a change from a radiative to a nonradiative decay mechanism to the ground state is to be expected.}, + Author = {Aquino, Adelia A. J. and Borges, Itamar and Nieman, Reed and Kohn, Andreas and Lischka, Hans}, + Date-Added = {2015-06-25 12:37:20 +0000}, + Date-Modified = {2015-06-25 12:37:29 +0000}, + Doi = {10.1039/C4CP02900C}, + Issue = {38}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20586--20597}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes}, + Url = {http://dx.doi.org/10.1039/C4CP02900C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02900C}} + +@article{Sta06, + Abstract = {Doubly excited states play important roles in the low-energy region of the optical spectra of polyenes and their investigation has been subject of theoretical and experimental studies for more than 30 years now and still is in the focus of ongoing research. In this work, we address the question why doubly excited states play a role in the low-energy region of the optical spectrum of molecular systems at all, since from a naive point of view one would expect their excitation energy approximately twice as large as the one of the corresponding single excitation. Furthermore, we show that extended-ADC(2) is well suited for the balanced calculation of the low-lying excited 2 1 A g - , 1 1 B u - and 1 1 B u + states of long all-trans polyenes, which are known to possess substantial double excitation character. A careful re-investigation of the performance of \{TDDFT\} calculations for these states reveals that the previously reported good performance for the 2 1 A g - state relies heavily on fortuitous cancellation of errors. Finally, the title question is answered such that for short polyenes the lowest excited 2 1 A g - and 1 1 B u - states can clearly be classified as doubly excited, whereas the 1 1 A g - ground state is essentially represented by the (ground-state) \{HF\} determinant. For longer polyenes, in addition to increasing double excitation contributions in the 2 1 A g - and 1 1 B u - states, the ground state itself aquires substantial double excitation character (45% in C22H24), so that the transition from the ground state to these excited states should not be addressed as the excitation of two electrons relative to the 1 1 A g - ground state. }, + Author = {Jan Hendrik Starcke and Michael Wormit and Jochen Schirmer and Andreas Dreuw}, + Date-Added = {2015-06-25 12:20:40 +0000}, + Date-Modified = {2015-06-25 12:20:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Time-dependent density functional theory}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {39--49}, + Title = {How much double excitation character do the lowest excited states of linear polyenes have?}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}} + +@misc{zzz-bse2-3, + Date-Added = {2015-06-25 11:03:17 +0000}, + Date-Modified = {2015-06-25 11:03:17 +0000}, + Note = {Cyanine-like subgroup: {\bfseries II}, {\bfseries XI}, {\bfseries XIX}, {\bfseries XXV}, {\bfseries LI}, {\bfseries LII}, {\bfseries LIII} and {\bfseries LXXIX}.}} + +@misc{zzz-bse2-gw, + Date-Added = {2015-06-25 10:48:05 +0000}, + Date-Modified = {2015-06-26 12:13:25 +0000}, + Note = {The ionization potentail and the HOMO-LUMO gap computed with ev$GW$@M06-2X are 6.93 eV and 5.95 eV, in perfect match with experimental values: 6.97 eV (vertical) and 5.9 eV (experimental data). These latter data come from the NIST database http://webbook.nist.gov/chemistry/ (last accessed: 25 June 2015).}} + +@article{Moo15, + Author = {Moore, Barry and Sun, Haitao and Govind, Niranjan and Kowalski, Karol and Autschbach, Jochen}, + Date-Added = {2015-06-25 09:36:17 +0000}, + Date-Modified = {2015-06-25 09:36:32 +0000}, + Doi = {10.1021/acs.jctc.5b00335}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Journal = {J. Chem. Theory Comput.}, + Pages = {xxx-xxx}, + Title = {Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Volume = {xxxx}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00335}} + +@article{Cer14, + Author = {Cer{\'o}n-Carrasco, Jos{\'e} P. and Jacquemin, Denis and Laurence, Christian and Planchat, Aur{\'e}lien and Reichardt, Christian and Sra{\"\i}di, Khadija}, + Date-Added = {2015-06-24 11:29:29 +0000}, + Date-Modified = {2015-06-24 14:48:35 +0000}, + Doi = {10.1021/jp501534n}, + Eprint = {http://dx.doi.org/10.1021/jp501534n}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4605--4614}, + Title = {Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations}, + Url = {http://dx.doi.org/10.1021/jp501534n}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501534n}} + +@article{Mac14, + Author = {Machado, Vanderlei G. and Stock, Rafaela I. and Reichardt, Christian}, + Date-Added = {2015-06-24 11:27:07 +0000}, + Date-Modified = {2015-06-24 14:48:44 +0000}, + Doi = {10.1021/cr5001157}, + Eprint = {http://dx.doi.org/10.1021/cr5001157}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10429-10475}, + Title = {Pyridinium N-Phenolate Betaine Dyes}, + Url = {http://dx.doi.org/10.1021/cr5001157}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr5001157}} + +@misc{zzz-bse2-7, + Date-Added = {2015-06-23 10:46:39 +0000}, + Date-Modified = {2015-06-26 12:21:22 +0000}, + Note = {Keto group: {\bfseries III}, {\bfseries V}, {\bfseries VI}, {\bfseries VIII}, {\bfseries XI}, {\bfseries XII}, {\bfseries XVIII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXVIII}, {\bfseries XXIX}, {\bfseries XXX}, {\bfseries XXXI}, {\bfseries XXXII}, {\bfseries XXXV}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LVI}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXV}, {\bfseries LXXVI}, {\bfseries LXXVII} and {\bfseries LXXVIII}.}} + +@article{Bru15, + Author = {Bruneval, Fabien and Hamed, Samia M. and Neaton, Jeffrey B.}, + Date-Added = {2015-06-23 10:18:43 +0000}, + Date-Modified = {2017-01-18 03:19:11 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4922489}, + Eid = 244101, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244101}, + Title = {A Systematic Benchmark of the Ab Initio Bethe-Salpeter Equation Approach for Low-Lying Optical Excitations of Small Organic Molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4922489}} + +@book{Fer01, + Address = {Weinheim}, + Author = {Feringa, Ben L.}, + Date-Added = {2015-06-22 14:01:35 +0000}, + Date-Modified = {2015-06-22 14:01:35 +0000}, + Isbn = {3-527-29965-3}, + Publisher = {Wiley-VCH}, + Title = {Molecular Switches}, + Year = 2001} + +@misc{zzz-bse, + Date-Added = {2015-06-15 12:09:37 +0000}, + Date-Modified = {2015-06-15 12:09:37 +0000}, + Note = {The Migdal-Galitskii total energy formalism allows calculating total energies within the many-body Green's function GW approach. Work is needed along that line to better assess the gain in accuracy as compared to DFT for standard covalent systems. For a latest study, see: Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A., \emph{Phys. Rev. B} \textbf{2012}, \emph{86}, 081102.}} + +@article{Niu12, + Author = {Niu, Song-lin and Massif, C{\'e}drik and Ulrich, Gilles and Renard, Pierre-Yves and Romieu, Anthony and Ziessel, Raymond}, + Date-Added = {2015-06-04 13:14:41 +0000}, + Date-Modified = {2015-06-04 13:14:51 +0000}, + Doi = {10.1002/chem.201103613}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {biolabeling, BODIPYs, fluorescence, sulfonated linker, water soluble}, + Number = {23}, + Pages = {7229--7242}, + Publisher = {WILEY-VCH Verlag}, + Title = {Water-Soluble Red-Emitting Distyryl-Borondipyrromethene (BODIPY) Dyes for Biolabeling}, + Url = {http://dx.doi.org/10.1002/chem.201103613}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201103613}} + +@article{Niu11c, + Abstract = {The synthesis and preliminary bio-conjugation studies of a novel water-soluble red-emitting di-styryl BODIPY dye are disclosed. Aggregation behaviour of this compound under physiological conditions was suppressed by specific introduction of a di-sulfonated peptide-based linker at the mesophenyl substituent{,} sultonated styryl arms and short polyethyleneglycol chains at the boron center. Thus{,} a good quantum yield of 22% in PBS for this red-emitting BODIPY was obtained. Introduction of an activated ester function enabled successful bio-conjugation to monoclonal antibodies and proteins.}, + Author = {Niu, Song Lin and Massif, Cedrik and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves and Romieu, Anthony}, + Date-Added = {2015-06-04 13:13:17 +0000}, + Date-Modified = {2015-06-04 13:13:26 +0000}, + Doi = {10.1039/C0OB00693A}, + Issue = {1}, + Journal = {Org. Biomol. Chem.}, + Pages = {66-69}, + Publisher = {The Royal Society of Chemistry}, + Title = {Water-solubilisation and bio-conjugation of a red-emitting BODIPY marker}, + Url = {http://dx.doi.org/10.1039/C0OB00693A}, + Volume = {9}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0OB00693A}} + +@article{Zhu13, + Abstract = {A zinc(ii) chelator bis(pyridin-2-ylmethyl)amine moiety has been incorporated into three different highly water-soluble dyes{,} 2-formyl-BODIPY{,} 2{,}6-diformyl BODIPY{,} and 2{,}6-diformyl-1{,}7-distyryl-BODIPY{,} at 2-position and 2{,}6-positions{,} resulting in three highly water-soluble BODIPY-based fluorescent probes A{,} B and C for zinc(ii) ions. Fluorescent probes A and B display sensitive fluorescent responses with significant fluorescence enhancement to zinc(ii) ions at pH 7.0 while fluorescent probe C shows two distinct measurable fluorescent signals at 521 nm and 661 nm{,} and displays ratiometric responses to zinc(ii) ions with fluorescence quenching at 661 nm and fluorescence enhancement at 521 nm. These three fluorescent probes exhibit excellent sensitive and selective responses to zinc(ii) ions. Intracellular zinc(ii) concentration could be monitored in cancer cells with fluorescent probe C.}, + Author = {Zhu, Shilei and Zhang, Jingtuo and Janjanam, Jagadeesh and Vegesna, Giri and Luo, Fen-Tair and Tiwari, Ashutosh and Liu, Haiying}, + Date-Added = {2015-06-04 13:12:49 +0000}, + Date-Modified = {2015-06-04 13:12:52 +0000}, + Doi = {10.1039/C3TB00249G}, + Issue = {12}, + Journal = {J. Mater. Chem. B}, + Pages = {1722-1728}, + Publisher = {The Royal Society of Chemistry}, + Title = {Highly water-soluble BODIPY-based fluorescent probes for sensitive fluorescent sensing of zinc(ii)}, + Url = {http://dx.doi.org/10.1039/C3TB00249G}, + Volume = {1}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3TB00249G}} + +@article{Rom13, + Abstract = {A green-emitting BODIPY dye carrying a carboxylic acid at the meso-phenyl ring was derivatised with a set of eight different hydrophilic groups neutral{,} negatively- or positively-charged at physiological pH. The determination of both partition coefficient (log P) and fluorescence quantum yield ([capital Phi]F) for each polar BODIPY dye allows building the first water-solubility scale for such fluorescent organic materials. This valuable tool can be used to select the most suitable molecular candidate for converting a hydrophobic BODIPY scaffold into a water-soluble and brightly fluorescent dye{,} and for tuning its net electric charge/polarity according to the biolabelling application targeted for this specific fluorescent marker.}, + Author = {Romieu, Anthony and Massif, Cedrik and Rihn, Sandra and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves}, + Date-Added = {2015-06-04 13:12:10 +0000}, + Date-Modified = {2015-06-04 13:12:13 +0000}, + Doi = {10.1039/C3NJ41093E}, + Issue = {4}, + Journal = {New J. Chem.}, + Pages = {1016-1027}, + Publisher = {The Royal Society of Chemistry}, + Title = {The first comparative study of the ability of different hydrophilic groups to water-solubilise fluorescent BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C3NJ41093E}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ41093E}} + +@article{Fan14c, + Author = {Fan, Gang and Yang, Le and Chen, Zhijian}, + Date-Added = {2015-06-04 13:11:16 +0000}, + Date-Modified = {2015-06-04 13:11:33 +0000}, + Doi = {10.1007/s11705-014-1445-7}, + Issn = {2095-0179}, + Journal = {Front. Chem. Sc. Eng.}, + Keywords = {boron-dipyrromethene; boron-azadipyrromethene; synthetic progress; applications}, + Language = {English}, + Number = {4}, + Pages = {405-417}, + Publisher = {Higher Education Press}, + Title = {Water-soluble BODIPY and aza-BODIPY dyes: synthetic progress and applications}, + Url = {http://dx.doi.org/10.1007/s11705-014-1445-7}, + Volume = {8}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11705-014-1445-7}} + +@article{Jia15, + Author = {Jiang, Xin-Dong and Zhao, Jiuli and Xi, Dongmei and Yu, Haifeng and Guan, Jian and Li, Shuang and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2015-06-04 11:53:45 +0000}, + Date-Modified = {2016-10-08 17:30:51 +0000}, + Doi = {10.1002/chem.201406535}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, phosphorus, photophysical properties, PODIPY, water soluble}, + Number = {16}, + Pages = {6079--6082}, + Publisher = {WILEY-VCH Verlag}, + Title = {A New Water-Soluble Phosphorus-Dipyrromethene and Phosphorus-Azadipyrromethene Dye: PODIPY/aza-PODIPY}, + Url = {http://dx.doi.org/10.1002/chem.201406535}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201406535}} + +@article{Mom15, + Author = {Momeni, Mohammad R. and Brown, Alex}, + Date-Added = {2015-06-04 11:22:07 +0000}, + Date-Modified = {2016-03-17 10:00:05 +0000}, + Doi = {10.1021/ct500775r}, + Eprint = {http://dx.doi.org/10.1021/ct500775r}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2619--2632}, + Title = {Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods}, + Url = {http://dx.doi.org/10.1021/ct500775r}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500775r}} + +@article{Lau15, + Author = {Laurent, Ad{\`e}leD. and Blondel, Aymeric and Jacquemin, Denis}, + Date-Added = {2015-06-02 13:32:17 +0000}, + Date-Modified = {2018-03-02 03:57:11 +0000}, + Doi = {10.1007/s00214-015-1676-9}, + Eid = {76}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {TD-DFT; ADC; EOM-CC; CIS(D ); Basis set}, + Language = {English}, + Number = {6}, + Pages = {76}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Choosing an Atomic Basis Set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD Calculations of Low-Lying Excited States of Organic Dyes}, + Url = {http://dx.doi.org/10.1007/s00214-015-1676-9}, + Volume = {134}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1676-9}} + +@article{Jac15a, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Added = {2015-06-02 12:15:00 +0000}, + Date-Modified = {2017-02-02 15:00:51 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3290--3304}, + Title = {Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set}, + Volume = {11}, + Year = {2015}} + +@article{Wol13, + Author = {Wolf, Jannic and Ebersp{\"a}cher, Iris and Groth, Ulrich and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:44 +0000}, + Date-Modified = {2015-05-28 12:36:48 +0000}, + Doi = {10.1021/jo401065b}, + Eprint = {http://dx.doi.org/10.1021/jo401065b}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8366-8375}, + Title = {Synthesis and Photoswitching Studies of OPE-Embedded Difurylperfluorocyclopentenes}, + Url = {http://dx.doi.org/10.1021/jo401065b}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401065b}} + +@article{Sys11, + Author = {Sysoiev, Dmytro and Fedoseev, Artem and Kim, Youngsang and Exner, Thomas E. and Boneberg, Johannes and Huhn, Thomas and Leiderer, Paul and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E.}, + Date-Added = {2015-05-28 12:36:24 +0000}, + Date-Modified = {2015-05-28 12:36:29 +0000}, + Doi = {10.1002/chem.201003716}, + Issn = {1521-3765}, + Journal = {Chem. - Eur. J.}, + Keywords = {electrocyclic reactions, molecular electronics, photochromism, photoswitches, surface plasmon resonance}, + Number = {24}, + Pages = {6663--6672}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended Ï€-Systems}, + Url = {http://dx.doi.org/10.1002/chem.201003716}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003716}} + +@article{Sys12, + Abstract = {Several difurylperfluorocyclobutenes showing reversible photochromism were synthesized. In comparison to their cyclopentene homologues they show enhanced quantum yields for ring opening but reduced quantum yields for ring closure. X-ray structure analysis and quantum chemical calculations provide a conclusive explanation for such a behaviour.}, + Author = {Sysoiev, Dmytro and Yushchenko, Tetyana and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E. and Exner, Thomas E. and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:06 +0000}, + Date-Modified = {2015-05-28 12:36:11 +0000}, + Doi = {10.1039/C2CC35726G}, + Issue = {92}, + Journal = {Chem. Commun.}, + Pages = {11355-11357}, + Publisher = {The Royal Society of Chemistry}, + Title = {Pronounced effects on switching efficiency of diarylcycloalkenes upon cycloalkene ring contraction}, + Url = {http://dx.doi.org/10.1039/C2CC35726G}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35726G}} + +@article{Str05, + Author = {Strokach, Yu.P. and Valova, T.M. and Golotyuk, Z.O. and Barachevsky, V.A. and Kuznetsova, O.Yu. and Yarovenko, V.N. and Semenov, S.L. and Zavarzin, I.V. and Shirinian, V.Z. and Krayushkin, M.M.}, + Date-Added = {2015-05-28 09:15:23 +0000}, + Date-Modified = {2015-05-28 09:15:29 +0000}, + Doi = {10.1134/1.2113372}, + Issn = {0030-400X}, + Journal = {Opt. Spectrosc.}, + Number = {4}, + Pages = {573-578}, + Publisher = {Nauka/Interperiodica}, + Title = {A comparative study of the spectral and kinetic properties of photochromic dihetarylethenes based on maleic anhydride and maleimide}, + Url = {http://dx.doi.org/10.1134/1.2113372}, + Volume = {99}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/1.2113372}} + +@article{Osh08, + Author = {Ohsumi, Masato and Hazama, Masaki and Fukaminato, Tuyoshi and Irie, Masahiro}, + Date-Added = {2015-05-28 09:14:45 +0000}, + Date-Modified = {2015-05-28 09:14:49 +0000}, + Doi = {10.1039/B802780C}, + Issue = {28}, + Journal = {Chem. Commun.}, + Pages = {3281-3283}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photocyclization reaction of a diarylmaleimide derivative in polar solvents}, + Url = {http://dx.doi.org/10.1039/B802780C}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B802780C}} + +@article{Yua13, + Abstract = {The palladium-catalysed direct di-heteroarylation of 1{,}2-dichloroperfluorocyclohexene with a variety of heteroarenes gives rise in to a new family of 1{,}2-di(heteroaryl)perfluorocyclohexenes. These derivatives do not exhibit photoreactivity and this unexpected outcome is explained by calculations demonstrating the lack of reactive isomers.}, + Author = {Yuan, Kedong and Boixel, Julien and Le Bozec, Hubert and Boucekkine, Abdou and Doucet, Henri and Guerchais, Veronique and Jacquemin, Denis}, + Date-Added = {2015-05-22 13:49:53 +0000}, + Date-Modified = {2015-05-22 13:49:57 +0000}, + Doi = {10.1039/C3CC43754J}, + Issue = {72}, + Journal = {Chem. Commun.}, + Pages = {7896-7898}, + Publisher = {The Royal Society of Chemistry}, + Title = {Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation{,} experimental and theoretical studies on their photoreactivity}, + Url = {http://dx.doi.org/10.1039/C3CC43754J}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC43754J}} + +@misc{zzz-benja-2, + Date-Added = {2015-05-22 06:47:49 +0000}, + Date-Modified = {2015-05-22 06:47:49 +0000}, + Note = {By ``valence-bond-like'' states, we mean diabatic states that cross each other, like in the Woodward-Hoffmann view.}} + +@misc{zzz-benja-1, + Date-Added = {2015-05-22 06:35:19 +0000}, + Date-Modified = {2015-05-22 08:34:01 +0000}, + Note = {More mathematically: the $x$ coordinate is such that $0 \leq x \leq 1 \leftrightarrow \{ 1 \geq x_A \geq 0, x_B=1 \}$; $1 \leq x \leq 2 \leftrightarrow \{ x_A=0, 1 \geq x_B \geq 0 \};$ $2 \leq x \leq 3 \leftrightarrow \{ 0 \leq x_A \leq 1, x_B=0 \};$ and $3 \leq x \leq 4 \leftrightarrow \{ x_A=1, 0 \leq x_B \leq1 \};$.}} + +@article{Per11e, + Abstract = {Using a combination of Time-Dependent Density Functional Theory calculations and molecular orbital analysis, the electronic properties of two diarylethene dimers have been investigated in all their possible forms (doubly closed, closed-open and doubly open). The selected ab initio method allows to systematically reproduce the measured spectral features with a remarkable accuracy, and to gain insights into the observed full or partial photochromism. Indeed, in the first dimer, the two \{DA\} are mostly independent, whereas in the second, the photochromism is lost due to the Ï€-conjugation. In this second case, the fluorescence spectrum has been simulated with TD-DFT as well. }, + Author = {Aur{\'e}lie Perrier and Fran{\c c}ois Maurel and Denis Jacquemin}, + Date-Added = {2015-05-21 11:45:03 +0000}, + Date-Modified = {2015-05-21 11:45:17 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {129 - 133}, + Title = {Nature of the excited states in large photochromic dimers: A TD-DFT examination}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Volume = {509}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}} + +@misc{zzz-benja-3, + Date-Added = {2015-05-21 09:11:12 +0000}, + Date-Modified = {2015-05-22 06:48:10 +0000}, + Note = {For instance, for the dyad of Ref. \citenum{Kai02} presenting two DTEs linked through an ethynyl moiety, at a closed-open geometry, CO corresponds to $S_0$, OO to $S_1$, but CC mostly corresponds to $S_5$ (see Ref. \citenum{Fih15b} for more details).}} + +@article{Fih14b, + Author = {Fihey, Arnaud and Kloss, Benedikt and Perrier, Aur\'{e}lie and Maurel, Fran{\c c}ois}, + Date-Added = {2015-05-20 14:50:54 +0000}, + Date-Modified = {2015-05-20 14:50:59 +0000}, + Doi = {10.1021/jp501542m}, + Eprint = {http://dx.doi.org/10.1021/jp501542m}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {4695--4706}, + Title = {Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Aun--Dithienylethene Systems (n = 3, 19, 25)}, + Url = {http://dx.doi.org/10.1021/jp501542m}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501542m}} + +@article{Fih14, + Author = {Fihey, Arnaud and Maurel, Francois and Perrier, Aur\'{e}lie}, + Date-Added = {2015-05-20 14:50:44 +0000}, + Date-Modified = {2015-05-20 14:50:47 +0000}, + Doi = {10.1039/C4CP03287J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26240--26251}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT Study of a New Class of Gold Nanocluster-Photochrome Multi-Functional Switches}, + Url = {http://dx.doi.org/10.1039/C4CP03287J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03287J}} + +@article{Pay14, + Author = {Payton, John L. and Morton, Seth M. and Moore, Justin E. and Jensen, Lasse}, + Date-Added = {2015-05-20 14:46:06 +0000}, + Date-Modified = {2015-05-20 14:46:10 +0000}, + Doi = {10.1021/ar400075r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar400075r}, + Journal = {Acc. Chem. Res.}, + Number = {1}, + Pages = {88-99}, + Title = {A Hybrid Atomistic Electrodynamics--Quantum Mechanical Approach for Simulating Surface-Enhanced Raman Scattering}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar400075r}} + +@article{Myr08, + Author = {Myroshnychenko, Viktor and Rodriguez-Fernandez, Jessica and Pastoriza-Santos, Isabel and Funston, Alison M. and Novo, Carolina and Mulvaney, Paul and Liz-Marzan, Luis M. and Garcia de Abajo, F. Javier}, + Date-Added = {2015-05-20 14:45:23 +0000}, + Date-Modified = {2015-05-20 14:45:29 +0000}, + Doi = {10.1039/B711486A}, + Issue = {9}, + Journal = {Chem. Soc. Rev.}, + Pages = {1792-1805}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modelling the Optical Response of Gold Nanoparticles}, + Url = {http://dx.doi.org/10.1039/B711486A}, + Volume = {37}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B711486A}} + +@article{Lin03, + Author = {Link, Stephan and El-Sayed, Mostafa A.}, + Date-Added = {2015-05-20 14:44:42 +0000}, + Date-Modified = {2015-05-20 14:44:47 +0000}, + Doi = {10.1146/annurev.physchem.54.011002.103759}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.54.011002.103759}, + Journal = {Annu. Rev. Phys. Chem.}, + Number = {1}, + Pages = {331-366}, + Title = {Optical Properties and Ultrafast Dynamics of Metallic Nanocrystals}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Volume = {54}, + Year = {2003}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.54.011002.103759}} + +@article{Nis11, + Author = {Nishi, Hiroyasu and Asahi, Tsuyoshi and Kobatake, Seiya}, + Date-Added = {2015-05-20 14:44:07 +0000}, + Date-Modified = {2015-05-20 14:44:11 +0000}, + Doi = {10.1021/jp111807k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp111807k}, + Journal = {J. Phys. Chem. C}, + Number = {11}, + Pages = {4564-4570}, + Title = {Enhanced One-Photon Cycloreversion Reaction of Diarylethenes near Individual Gold Nanoparticles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp111807k}} + +@article{Kim06, + Author = {Eunkyoung Kim and Miyoung Kim and Kyongtae Kim}, + Date-Added = {2015-05-20 14:35:59 +0000}, + Date-Modified = {2015-05-20 14:36:13 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2006.04.089}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Number = {29}, + Pages = {6814 - 6821}, + Title = {Diarylethenes with intramolecular donor--acceptor structures for photo-induced electrochemical change}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Volume = {62}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2006.04.089}} + +@article{Iri00, + Author = {Irie, Masahiro and Lifka, Thorsten and Kobatake, Seiya and Kato, Nobuo}, + Date-Added = {2015-05-20 14:35:28 +0000}, + Date-Modified = {2015-05-20 14:35:34 +0000}, + Doi = {10.1021/ja993181h}, + Eprint = {http://dx.doi.org/10.1021/ja993181h}, + Journal = {J. Am. Chem. Soc.}, + Number = {20}, + Pages = {4871-4876}, + Title = {Photochromism of 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase}, + Url = {http://dx.doi.org/10.1021/ja993181h}, + Volume = {122}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja993181h}} + +@article{Wan12b, + Abstract = {Novel photochromic diarylethene dimers containing dithieno[3,2-b:2′3′-d]thiophene were synthesized and their photochromic properties were studied in solution as well as in the crystalline phase. Only the isomer with the diarylethene units one in open-form and one in closed-form was produced upon irradiation with ultraviolet light because of the intramolecular excitation energy transfer in this isomer. Their electrochemical properties were also investigated associating with computational studies. }, + Author = {Hongke Wang and Wei Xu and Daoben Zhu}, + Date-Added = {2015-05-20 13:47:33 +0000}, + Date-Modified = {2015-05-20 13:47:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.08.026}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Intramolecular excitation energy transfer}, + Number = {42}, + Pages = {8719--8723}, + Title = {Synthesis and photochromic reactivity of a new class of photochromic diarylethene dimer-containing dithieno[3,2-b:2′3′-d]thiophene}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Volume = {68}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.08.026}} + +@misc{zzz-bse-2, + Date-Added = {2015-05-20 06:39:54 +0000}, + Date-Modified = {2015-05-21 07:12:01 +0000}, + Note = {Note that here the wording multiple-excitations character refers to excitations that cannot be obtained accurately by a linear combination of determinants obtained by promoting a single-electron from the ground-state Hartree-Fock Slater determinant. This follows the coupled-cluster ``single excitation'' $T_1$ percentage that gives the weight of such determinants in the excited-state many-body wave functions. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Eli11, + Abstract = {The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for \{TDDFT\} today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. }, + Author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra}, + Date-Added = {2015-05-19 20:50:36 +0000}, + Date-Modified = {2015-05-20 06:19:34 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Adiabatic approximation}, + Number = {1}, + Pages = {110--119}, + Title = {Perspectives on double-excitations in \{TDDFT\}}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Kov14, + Author = {Koval, P. and Foerster, D. and S\'anchez-Portal, D.}, + Date-Added = {2015-05-19 20:49:32 +0000}, + Date-Modified = {2017-01-18 03:17:31 +0000}, + Doi = {10.1103/PhysRevB.89.155417}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {19}, + Pages = {155417}, + Publisher = {American Physical Society}, + Title = {Fully Self-Consistent $GW$ and Quasiparticle Self-Consistent $GW$ for Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Volume = {89}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.89.155417}} + +@article{Kra15, + Author = {Katharina Krause and Michael E. Harding and Wim Klopper}, + Date-Added = {2015-05-19 20:47:48 +0000}, + Date-Modified = {2017-01-18 03:17:49 +0000}, + Doi = {10.1080/00268976.2015.1025113}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Journal = {Mol. Phys.}, + Pages = {1952--1960}, + Title = {Coupled-Cluster Reference Values for the GW27 and GW100 Test Sets for the Assessment of GW Methods}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1025113}} + +@article{Nak08, + Abstract = {This paper presents a review of our reported theoretical studies that we performed to identify experimental spectroscopic data (NMR, Raman, IR, and ESR), find applications that utilize transport property (hole and electron), design the environmental field effect around a molecule (polymer and crystal), and to elucidate nonlinear response properties. Moreover, new results on thermal stability and reaction in crystalline state are also included. We put emphasis on how theoretical studies on photochromic systems contributed to an understanding of the experimental data on a molecular level. }, + Author = {Shinichiro Nakamura and Satoshi Yokojima and Kingo Uchida and Tsuyoshi Tsujioka and Alexander Goldberg and Akinori Murakami and Keiko Shinoda and Masayoshi Mikami and Takao Kobayashi and Seiya Kobatake and Kenji Matsuda and Masahiro Irie}, + Date-Added = {2015-05-19 17:55:25 +0000}, + Date-Modified = {2015-05-19 17:55:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Molecular orbital}, + Note = {Special Issue Perspectives on Photochromism from ISOP'07, Vancouver, Canada, 7-10 October 2007}, + Number = {1}, + Pages = {10--18}, + Title = {Theoretical investigation on photochromic diarylethene: A short review}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Volume = {200}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}} + +@article{Son12, + Author = {Song, Ping and Gao, Ai-Hua and Zhou, Pan-Wang and Chu, Tian-Shu}, + Date-Added = {2015-05-19 17:49:08 +0000}, + Date-Modified = {2015-05-19 17:49:15 +0000}, + Doi = {10.1021/jp302535m}, + Eprint = {http://dx.doi.org/10.1021/jp302535m}, + Journal = {J. Phys. Chem. A}, + Number = {22}, + Pages = {5392-5397}, + Title = {Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene}, + Url = {http://dx.doi.org/10.1021/jp302535m}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp302535m}} + +@article{Ma13, + Author = {Teng-Ying Ma and Na-Na Ma and Li-Kai Yan and Wei Guan and Zhong-Min Su}, + Date-Added = {2015-05-19 17:48:05 +0000}, + Date-Modified = {2015-05-19 17:48:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Density functional theory}, + Number = {0}, + Pages = {110--115}, + Title = {Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Volume = {40}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}} + +@article{Tia14, + Author = {Dong-Mei Tian and Na-Na Ma and Wen-Yong Wang and Jiao Wang and Chang-Li Zhu and Yong-Qing Qiu}, + Date-Added = {2015-05-19 17:39:33 +0000}, + Date-Modified = {2015-05-19 17:39:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}, + Issn = {0022-328X}, + Journal = {J. Organomet. Chem.}, + Keywords = {\{DFT\}}, + Number = {0}, + Pages = {100 - 106}, + Title = {Mechanistic insight into the second-order nonlinear optical properties of Ru-coordinated \{DTE\} complexes: Photoisomerization, redox, and protonation switches}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Volume = {772--773}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}} + +@article{Boi15, + Abstract = {An unprecedented DTE-based Pt(ii) complex{,} 2(o){,} which stands as the first example of a sequential double nonlinear optical switch{,} induced first by protonation and next upon irradiation with UV light is presented.}, + Author = {Boixel, Julien and Guerchais, Veronique and Le Bozec, Hubert and Chantzis, Agisilaos and Jacquemin, Denis and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique}, + Date-Added = {2015-05-19 17:32:16 +0000}, + Date-Modified = {2015-05-19 17:32:20 +0000}, + Doi = {10.1039/C5CC01893E}, + Issue = {37}, + Journal = {Chem. Commun.}, + Pages = {7805-7808}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(ii) complex}, + Url = {http://dx.doi.org/10.1039/C5CC01893E}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC01893E}} + +@article{Her15, + Author = {Herder, Martin and Schmidt, Bernd M. and Grubert, Lutz and P{\"a}tzel, Michael and Schwarz, Jutta and Hecht, Stefan}, + Date-Added = {2015-05-19 13:02:49 +0000}, + Date-Modified = {2015-05-19 13:03:00 +0000}, + Doi = {10.1021/ja513027s}, + Eprint = {http://dx.doi.org/10.1021/ja513027s}, + Journal = {J. Am. Chem. Soc.}, + Number = {7}, + Pages = {2738--2747}, + Title = {Improving the Fatigue Resistance of Diarylethene Switches}, + Url = {http://dx.doi.org/10.1021/ja513027s}, + Volume = {137}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja513027s}} + +@article{Cha14e, + Author = {Chantzis, Agisilaos and Cerezo, Javier and Perrier, Aur{\'e}lie and Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2015-05-19 12:08:20 +0000}, + Date-Modified = {2015-05-19 12:08:32 +0000}, + Doi = {10.1021/ct500371u}, + Eprint = {http://dx.doi.org/10.1021/ct500371u}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3944-3957}, + Title = {Optical Properties of Diarylethenes with TD-DFT: 0--0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes}, + Url = {http://dx.doi.org/10.1021/ct500371u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500371u}} + +@article{Zha13f, + Author = {Zhang, Meng-Ying and Wang, Cun-Huan and Wang, Wen-Yong and Ma, Na-Na and Sun, Shi-Ling and Qiu, Yong-Qing}, + Date-Added = {2015-05-19 12:06:01 +0000}, + Date-Modified = {2015-05-19 12:06:23 +0000}, + Doi = {10.1021/jp4041265}, + Eprint = {http://dx.doi.org/10.1021/jp4041265}, + Journal = {J. Phys. Chem. A}, + Number = {47}, + Pages = {12497-12510}, + Title = {Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, Ï€-Conjugated Influence, and Photoisomerization Switch}, + Url = {http://dx.doi.org/10.1021/jp4041265}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4041265}} + +@article{Ord12, + Abstract = {The photoinduced ring-closure/ring-opening reactions of a series of bis-dithienylethene derivatives{,} as free ligands and Zn(ii)-complexes{,} are investigated by resorting to theoretical (time-dependent density functional theory) and kinetic analyses in solution. The originality of the system stems from the tunability of the photoreaction quantum yields and conversion yields as a function of the electronic structure. The latter could be varied by modifying the electron-donating character of the DTE-end substituents La-da-d (o{,}o) (a{,} D = H; b{,} D = OMe; c{,} D = NMe2; d{,} D = NBu2) and/or the Lewis character of the metal ion center Laa--ddZnX2 (o{,}o) (La-ca-c{,} X = OAc; Lddd{,} X = Cl). The orbital description of the doubly-open form (o{,}o) and half-closed form (o{,}c) predicts that double closure to the form (c{,}c) would occur using UV irradiation. Photokinetic studies on the complete series demonstrate that photocyclization proceeds following a sequential ring closure mechanism. They clearly point out distinct quantum yields for the first and second ring closures{,} the latter being characterized by a significantly lower value. Dramatic decrease in both the quantum yields of the ring-closure and ring-opening processes is demonstrated for the complex LddZnCl22 exhibiting the strongest charge-transfer character in the series investigated. These studies show that this series of DTE derivatives provides an efficient strategy to tune the photochromic properties through the combination of the electron-donor and electron-acceptor (D-A) groups.}, + Author = {Ordronneau, Lucie and Aubert, Vincent and Metivier, Remi and Ishow, Elena and Boixel, Julien and Nakatani, Keitaro and Ibersiene, Fatima and Hammoutene, Dalila and Boucekkine, Abdou and Le Bozec, Hubert and Guerchais, Veronique}, + Date-Added = {2015-05-19 12:04:29 +0000}, + Date-Modified = {2015-05-19 12:04:32 +0000}, + Doi = {10.1039/C2CP23333A}, + Issue = {8}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2599-2605}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tunable double photochromism of a family of bis-DTE bipyridine ligands and their dipolar Zn complexes}, + Url = {http://dx.doi.org/10.1039/C2CP23333A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23333A}} + +@article{Boi14, + Author = {Boixel, Julien and Guerchais, V{\'e}ronique and Le Bozec, Hubert and Jacquemin, Denis and Amar, Anissa and Boucekkine, Abdou and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique and Righetto, Stefania and De Angelis, Roberta}, + Date-Added = {2015-05-19 12:03:05 +0000}, + Date-Modified = {2015-05-19 12:03:12 +0000}, + Doi = {10.1021/ja4131615}, + Eprint = {http://dx.doi.org/10.1021/ja4131615}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {5367-5375}, + Title = {Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes}, + Url = {http://dx.doi.org/10.1021/ja4131615}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja4131615}} + +@article{Alo10, + Author = {Alo{\"\i}se, St{\'e}phane and Sliwa, Michel and Pawlowska, Zuzanna and R{\'e}hault, Julien and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aur{\'e}lie and Maurel, Fran{\c c}ois and Yamaguchi, Shouhei and Takeshita, Michinori}, + Date-Added = {2015-05-19 12:01:15 +0000}, + Date-Modified = {2015-05-19 12:01:20 +0000}, + Doi = {10.1021/ja910813x}, + Eprint = {http://dx.doi.org/10.1021/ja910813x}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {7379-7390}, + Title = {Bridged Photochromic Diarylethenes Investigated by Ultrafast Absorption Spectroscopy: Evidence for Two Distinct Photocyclization Pathways}, + Url = {http://dx.doi.org/10.1021/ja910813x}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja910813x}} + +@article{Aub11, + Author = {Aubert, Vincent and Ordronneau, Lucie and Escadeillas, Muriel and Williams, J. A. Gareth and Boucekkine, Abdou and Coulaud, Esther and Dragonetti, Claudia and Righetto, Stefania and Roberto, Dominique and Ugo, Renato and Valore, Adriana and Singh, Anu and Zyss, Joseph and Ledoux-Rak, Isabelle and Le Bozec, Hubert and Guerchais, V{\'e}ronique}, + Date-Added = {2015-05-19 12:00:41 +0000}, + Date-Modified = {2015-05-19 12:00:53 +0000}, + Doi = {10.1021/ic2002892}, + Eprint = {http://dx.doi.org/10.1021/ic2002892}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5027--5038}, + Title = {Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable?}, + Url = {http://dx.doi.org/10.1021/ic2002892}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic2002892}} + +@article{Han02, + Author = {Hania, P. R. and Telesca, R. and Lucas, L. N. and Pugzlys, A. and van Esch, J. and Feringa, B. L. and Snijders, J. G. and Duppen, K.}, + Date-Added = {2015-05-19 11:57:35 +0000}, + Date-Modified = {2015-05-19 11:57:51 +0000}, + Doi = {10.1021/jp020903+}, + Eprint = {http://dx.doi.org/10.1021/jp020903+}, + Journal = {J. Phys. Chem. A}, + Number = {37}, + Pages = {8498-8507}, + Title = {An Optical and Theoretical Investigation of the Ultrafast Dynamics of a Bisthienylethene-Based Photochromic Switch}, + Url = {http://dx.doi.org/10.1021/jp020903+}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp020903+}} + +@article{Mat15, + Abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles{,} leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1{,}2-bis-(3-thienyl)-ethene. Specifically{,} using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn){,} is considered in detail. We find an unusual low-energy pathway{,} which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, + Author = {Matis, Jochen Rene and Schonborn, Jan Boyke and Saalfrank, Peter}, + Date-Added = {2015-05-19 11:53:51 +0000}, + Date-Modified = {2015-05-19 11:53:54 +0000}, + Doi = {10.1039/C5CP00987A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, + Url = {http://dx.doi.org/10.1039/C5CP00987A}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00987A}} + +@article{Wie14b, + Abstract = {Photochromism allows for reversible light-induced conversion of a molecular species into a different form with significantly altered optical properties. One promising compound that excels with high fatigue resistance and shows its photochromic functionality both in solution and in molecular solid films is the diarylethene derivative CMTE. Here we present a comprehensive study of its photophysical properties with density-functional theory based methods and benchmark the results against higher-level quantum-chemical approaches and experiments. In addition to static properties such as optical absorption{,} perceived color{,} and refractive index{,} we also investigate reaction dynamics based on non-adiabatic ab initio molecular dynamics. This gives detailed insight into the molecules{'} ultrafast reaction dynamics and enables us to extract reaction time scales and quantum yields for the observed electrocyclic reaction following photoexcitation.}, + Author = {Wiebeler, Christian and Bader, Christina A. and Meier, Cedrik and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:47:40 +0000}, + Date-Modified = {2015-05-19 11:47:46 +0000}, + Doi = {10.1039/C3CP55490B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14531-14538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical spectrum{,} perceived color{,} refractive index{,} and non-adiabatic dynamics of the photochromic diarylethene CMTE}, + Url = {http://dx.doi.org/10.1039/C3CP55490B}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP55490B}} + +@article{Ise15, + Author = {Isegawa, Miho and Morokuma, Keiji}, + Date-Added = {2015-05-19 11:47:03 +0000}, + Date-Modified = {2015-05-19 11:47:10 +0000}, + Doi = {10.1021/jp511474f}, + Eprint = {http://dx.doi.org/10.1021/jp511474f}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25706681}, + Number = {18}, + Pages = {4191-4199}, + Title = {Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin--Flip Time-Dependent Density Functional Study}, + Url = {http://dx.doi.org/10.1021/jp511474f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511474f}} + +@article{Wie14, + Author = {Wiebeler, Christian and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:45:44 +0000}, + Date-Modified = {2015-05-19 11:45:55 +0000}, + Doi = {10.1021/jp506316w}, + Eprint = {http://dx.doi.org/10.1021/jp506316w}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25140609}, + Number = {36}, + Pages = {7816--7823}, + Title = {Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}, + Url = {http://dx.doi.org/10.1021/jp506316w}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp506316w}} + +@article{Nak07, + Author = {Nakamura, Shinichiro and Kobayashi, Takao and Takata, Atsushi and Uchida, Kingo and Asano, Yukako and Murakami, Akinori and Goldberg, Alexander and Guillaumont, Dominique and Yokojima, Satoshi and Kobatake, Seiya and Irie, Masahiro}, + Date-Added = {2015-05-19 11:05:00 +0000}, + Date-Modified = {2015-05-19 11:05:09 +0000}, + Doi = {10.1002/poc.1245}, + Issn = {1099-1395}, + Journal = {J. Phys. Org. Chem.}, + Keywords = {photochromism, quantum yield, theoretical study, potential energy surface}, + Number = {11}, + Pages = {821--829}, + Publisher = {John Wiley & Sons, Ltd.}, + Title = {Quantum yields and potential energy surfaces: a theoretical study}, + Url = {http://dx.doi.org/10.1002/poc.1245}, + Volume = {20}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/poc.1245}} + +@article{Per13b, + Author = {Perrier, Aur{\'e}lie and Aloise, St{\'e}phane and Olivucci, Massimo and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:31 +0000}, + Date-Modified = {2015-05-19 10:56:43 +0000}, + Doi = {10.1021/jz401009b}, + Eprint = {http://dx.doi.org/10.1021/jz401009b}, + Journal = {J. Phys. Chem. Lett.}, + Number = {13}, + Pages = {2190-2196}, + Title = {Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction}, + Url = {http://dx.doi.org/10.1021/jz401009b}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz401009b}} + +@article{Men14, + Abstract = {The photochromic properties of diarylethenes{,} some of the most studied class of molecular switches{,} are known to be controlled by non-adiabatic decay at a conical intersection seam. Nevertheless{,} as their fatigue-reaction mechanism - leading to non-photochromic products - is yet to be understood{,} we investigate the photo-chemical formation of the so-called by-product isomer using three complementary computational methods (MMVB{,} CASSCF and CASPT2) on three model systems of increasing complexity. We show that for the ring-opening reaction a transition state on S1(2A) involving bond breaking of the penta-ring leads to a low energy S1(2A)/S0(1A) conical intersection seam{,} which lies above one of the transition states leading to the by-product isomer on the ground state. Therefore{,} radiationless decay and subsequent side-product formation can take place explaining the photo-degradation responsible for the by-product generation in diarylethene-type molecules. The effect of dynamic electron correlation and the possible role of inter-system crossing along the penta-ring opening coordinate are discussed as well.}, + Author = {Mendive-Tapia, David and Perrier, Aurelie and Bearpark, Michael J. and Robb, Michael A. and Lasorne, Benjamin and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:04 +0000}, + Date-Modified = {2015-05-19 10:56:07 +0000}, + Doi = {10.1039/C4CP03001J}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18463-18471}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes}, + Url = {http://dx.doi.org/10.1039/C4CP03001J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03001J}} + +@article{Iri14, + Author = {Irie, Masahiro and Fukaminato, Tuyoshi and Matsuda, Kenji and Kobatake, Seiya}, + Date-Added = {2015-05-19 09:10:47 +0000}, + Date-Modified = {2016-01-13 09:24:28 +0000}, + Doi = {10.1021/cr500249p}, + Eprint = {http://dx.doi.org/10.1021/cr500249p}, + Journal = {Chem. Rev.}, + Number = {24}, + Pages = {12174-12277}, + Title = {Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators}, + Url = {http://dx.doi.org/10.1021/cr500249p}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500249p}} + +@article{You13, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2015-05-11 07:02:33 +0000}, + Date-Modified = {2015-05-11 07:02:48 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2013}} + +@article{Hsu08, + Author = {Hsu, Chao-Ping and You, Zhi-Qiang and Chen, Hung-C Heng}, + Date-Added = {2015-05-11 07:02:02 +0000}, + Date-Modified = {2015-05-11 07:02:17 +0000}, + Journal = {J. Phys. Chem. C}, + Number = {4}, + Pages = {1204--1212}, + Title = {Characterization of the short-range couplings in excitation energy transfer}, + Volume = {112}, + Year = {2008}} + +@article{Cap12, + Author = {Caprasecca, Stefano and Curutchet, Carles and Mennucci, Benedetta}, + Date-Added = {2015-05-11 07:00:28 +0000}, + Date-Modified = {2015-05-11 07:03:23 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4462--4473}, + Title = {Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach}, + Volume = {8}, + Year = {2012}} + +@article{Cur09, + Author = {Curutchet, Caries and Munoz-Losa, Aurora and Monti, Susanna and Kongsted, Jacob and Scholes, Gregory D and Mennucci, Benedetta}, + Date-Added = {2015-05-11 06:59:41 +0000}, + Date-Modified = {2015-05-11 07:03:05 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {1838--1848}, + Title = {Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model}, + Volume = {5}, + Year = {2009}} + +@article{Pun10, + Author = {Puntoriero, Fausto and Nastasi, Francesco and Campagna, Sebastiano and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:30:29 +0000}, + Date-Modified = {2015-05-10 08:35:15 +0000}, + Doi = {10.1002/chem.201000466}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, energy transfer, fluorene, luminescence, multicomponent reactions}, + Number = {29}, + Pages = {8832--8845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Vectorial Photoinduced Energy Transfer Between Boron--Dipyrromethene (Bodipy) Chromophores Across a Fluorene Bridge}, + Url = {http://dx.doi.org/10.1002/chem.201000466}, + Volume = {16}, + Year = {x}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201000466}} + +@article{Bur13, + Author = {Bura, Thomas and Nastasi, Francesco and Puntoriero, Fausto and Campagna, Sebastiano and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:29:21 +0000}, + Date-Modified = {2015-05-10 08:29:29 +0000}, + Doi = {10.1002/chem.201300413}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridines, Bodipy, dyes/pigments, energy transfer, fluorescence, triptycene}, + Number = {27}, + Pages = {8900--8912}, + Publisher = {WILEY-VCH Verlag}, + Title = {Ultrafast Energy Transfer in Triptycene-Grafted Bodipy Scaffoldings}, + Url = {http://dx.doi.org/10.1002/chem.201300413}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300413}} + +@article{Bon12, + Abstract = {An enantiopure [small alpha]-d-glucopyranoside derivative has been used as a platform to prepare artificial antenna systems based on bodipy subunits. Efficient and ultrafast energy transfer (in the fs and ps time regimes) takes place in the multibodipy systems.}, + Author = {Bonaccorsi, Paola and Aversa, Maria Chiara and Barattucci, Anna and Papalia, Teresa and Puntoriero, Fausto and Campagna, Sebastiano}, + Date-Added = {2015-05-10 08:28:51 +0000}, + Date-Modified = {2015-05-10 08:28:54 +0000}, + Doi = {10.1039/C2CC35555H}, + Issue = {85}, + Journal = {Chem. Commun.}, + Pages = {10550-10552}, + Publisher = {The Royal Society of Chemistry}, + Title = {Artificial light-harvesting antenna systems grafted on a carbohydrate platform}, + Url = {http://dx.doi.org/10.1039/C2CC35555H}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35555H}} + +@article{Pij15, + Author = {Pijper, Thomas C. and Ivashenko, Oleksii and Walko, Martin and Rudolf, Petra and Browne, Wesley R. and Feringa, Ben L.}, + Date-Added = {2015-05-09 13:31:17 +0000}, + Date-Modified = {2015-05-09 13:31:24 +0000}, + Doi = {10.1021/jp512424d}, + Eprint = {http://dx.doi.org/10.1021/jp512424d}, + Journal = {J. Phys. Chem. C}, + Number = {7}, + Pages = {3648-3657}, + Title = {Position and Orientation Control of a Photo- and Electrochromic Dithienylethene Using a Tripodal Anchor on Gold Surfaces}, + Url = {http://dx.doi.org/10.1021/jp512424d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp512424d}} + +@article{Fih15c, + Author = {Fihey, Arnaud and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie}, + Date-Added = {2015-05-09 13:28:23 +0000}, + Date-Modified = {2015-05-09 13:28:31 +0000}, + Doi = {10.1021/acs.jpcc.5b01118}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {9995-10006}, + Title = {Plasmon--Excitation Coupling for Dithienylethene/Gold Nanoparticle Hybrid Systems: A Theoretical Study}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}} + +@article{Fih15b, + Abstract = {Aiming at designing more efficient multiphotochromes{,} we investigate with the help of ab initio tools the impact of the substitution on a series of dimers constituted of two dithienylethene (DTE) moieties{,} strongly coupled to each other through an ethynyl linker. The electronic structure and the optical properties of a large panel of compounds{,} substituted on different positions by various types of electroactive groups{,} have been compared with the aim of designing a dyad in which the three possible isomers (open-open{,} closed-open{,} closed-closed) can be reached. We show that appending the reactive carbons atoms of the DTE core with electroactive groups on one of the two photochromes allows cyclisation to be induced on a specific moiety{,} which leads to the formation of the desired closed-open isomer. Substituting the lateral positions of the thiophene rings provides further control of the topology of the frontier molecular orbitals{,} so that the electronic transition inducing the second ring closure stands out in the spectrum of the intermediate isomer.}, + Author = {Fihey, Arnaud and Jacquemin, Denis}, + Date-Added = {2015-05-09 12:08:17 +0000}, + Date-Modified = {2015-05-22 06:49:35 +0000}, + Doi = {10.1039/C5SC00856E}, + Journal = {Chem. Sci.}, + Pages = {3495--3504}, + Publisher = {The Royal Society of Chemistry}, + Title = {Designing efficient photochromic dithienylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC00856E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC00856E}} + +@article{Fih15a, + Abstract = {Molecular systems encompassing more than one photochromic entity can be used to build highly functional materials{,} thanks to their potential multi-addressability and/or multi-response properties. Over the last decade{,} the synthesis and spectroscopic and kinetic characterisation as well as the modeling of a wide range of multiphotochromes have been achieved in a field that is emerging as a distinct branch of photochemistry. In this review{,} we provide an overview of the available multiphotochromic compounds which use a variety of photoactive building blocks{,} e.g.{,} diarylethene{,} azobenzene{,} spiropyran{,} naphthopyran or fulgimide derivatives. Their efficiency in terms of multi-responsiveness is discussed and several strategies to circumvent the most common limitation (i.e.{,} the loss of photochromism of one part) are described.}, + Author = {Fihey, Arnaud and Perrier, Aurelie and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2015-05-09 10:45:08 +0000}, + Date-Modified = {2016-01-13 18:07:38 +0000}, + Doi = {10.1039/C5CS00137D}, + Journal = {Chem. Soc. Rev.}, + Pages = {3719--3759}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiphotochromic molecular systems}, + Url = {http://dx.doi.org/10.1039/C5CS00137D}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00137D}} + +@article{Men15, + Author = {Mennucci, Benedetta and Scalmani, Giovanni and Jacquemin, Denis}, + Date-Added = {2015-05-09 09:42:30 +0000}, + Date-Modified = {2015-05-09 09:42:50 +0000}, + Doi = {10.1021/acs.jctc.5b00108}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {847--850}, + Title = {Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00108}} + +@article{Ser13, + Author = {T. Serevi{\v c}ius and P. Adom{\.e}nas and O. Adom{\.e}nien{\.e} and R. Rimkus and V. Jankauskas and A. Gruodis and K. Kazlauskas and S. Jur{\v s}{\.e}nas}, + Date-Added = {2015-04-27 07:20:13 +0000}, + Date-Modified = {2015-06-23 11:20:23 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {2}, + Pages = {304--315}, + Title = {Photophysical properties of 2-phenylanthracene and its conformationally-stabilized derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}} + +@article{Xia15, + Abstract = {Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms{,} for example{,} oxygen and nitrogen{,} has been intensely studied experimentally and computationally{,} whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF{,} MS-CASPT2{,} RI-ADC(2){,} OM2/MRCI{,} DFT{,} and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol{,} for which such an ESIPT has been observed experimentally. According to static electronic structure calculations{,} irradiation of 2-phenylphenol populates the bright S1 state{,} which has a rather flat potential in the Franck-Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state{,} one in the enol region and one in the keto region{,} with the latter one substantially lower in energy. After S1 [rightward arrow] S0 internal conversion{,} the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories{,} ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%){,} and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds.}, + Author = {Xia, Shu-Hua and Xie, Bin-Bin and Fang, Qiu and Cui, Ganglong and Thiel, Walter}, + Date-Added = {2015-04-20 14:12:36 +0000}, + Date-Modified = {2015-04-20 14:12:41 +0000}, + Doi = {10.1039/C5CP00101C}, + Issue = {15}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9687-9697}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations}, + Url = {http://dx.doi.org/10.1039/C5CP00101C}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00101C}} + +@article{Zuc10, + Author = {Zucchero, Anthony J. and McGrier, Psaras L. and Bunz, Uwe H. F.}, + Date-Added = {2015-04-02 13:49:03 +0000}, + Date-Modified = {2015-06-23 11:20:03 +0000}, + Doi = {10.1021/ar900218d}, + Eprint = {http://dx.doi.org/10.1021/ar900218d}, + Journal = {Acc. Chem. Res.}, + Number = {3}, + Pages = {397--408}, + Title = {Cross-Conjugated Cruciform Fluorophores}, + Url = {http://dx.doi.org/10.1021/ar900218d}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar900218d}} + +@article{Mas13e, + Author = {Masuda, M. and Maeda, C. and Yoshioka, N.}, + Date-Added = {2015-04-02 13:32:52 +0000}, + Date-Modified = {2015-04-02 13:33:49 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {578--581}, + Title = {Synthesis of Carbazole-Based Selenaporphyrin via Annulation}, + Volume = {15}, + Year = {2013}} + +@article{Epi13, + Author = {Epifanovsky, Evgeny and Zuev, Dmitry and Feng, Xintian and Khistyaev, Kirill and Shao, Yihan and Krylov, Anna I.}, + Date-Added = {2015-04-01 13:36:09 +0000}, + Date-Modified = {2015-04-01 13:36:53 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {134105}, + Title = {General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks}, + Volume = {139}, + Year = {2013}} + +@article{Sun14b, + Author = {Sun, Feiye and Lv, Lily and Huang, Min and Zhou, Zhaohui and Fang, Xiangdong}, + Date-Added = {2015-04-01 13:22:33 +0000}, + Date-Modified = {2015-04-01 13:22:51 +0000}, + Doi = {10.1021/ol502339h}, + Eprint = {http://dx.doi.org/10.1021/ol502339h}, + Journal = {Org. Lett.}, + Note = {PMID: 25226093}, + Number = {19}, + Pages = {5024--5027}, + Title = {Palladium-Catalyzed Cross-Coupling Reactions of 4a,8a-Azaboranaphthalene}, + Url = {http://dx.doi.org/10.1021/ol502339h}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502339h}} + +@misc{zzz-bsef-1, + Date-Added = {2015-03-28 17:15:58 +0000}, + Date-Modified = {2015-09-28 06:24:32 +0000}, + Note = {These six states are: 3 $B_{3u}$ in naphthalene, 4 $A''$ and 5 $A'$ of imidazole, 2 $E'$ of $s$-triazine as well as 7 $A'$ and 8 $A'$ of formamide (using the numbering conventions of Ref. \citenum{Kan14}).}} + +@incollection{Fil15, + Author = {Filatov, M.}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:14:55 +0000}, + Date-Modified = {2015-03-29 09:40:07 +0000}, + Doi = {10.1007/128\_2014\_630}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Ensemble DFT approach to excited states of strongly correlated molecular systems}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Bar15, + Author = {Barbatti, Mario and Crespo-Otero, Rachel}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:13:01 +0000}, + Date-Modified = {2015-08-17 07:53:53 +0000}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Pages = {1-30}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Surface Hopping Dynamics with DFT Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Zie15, + Author = {Ziegler, Tom and Krykunov, Mykhaylo and Seidu, Issaka and Park, YoungChoon}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:12:21 +0000}, + Date-Modified = {2015-03-29 09:39:57 +0000}, + Doi = {10.1007/128\_2014\_611}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Constricted variational density functional theory; Density functional theory; Time-dependent density functional theory}, + Language = {English}, + Pages = {1-35}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Constricted Variational Density Functional Theory Approach to the Description of Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_611}} + +@article{Pic13, + Abstract = {We present mixed quantum-classical simulation of the internal conversion between the lowest energy [small pi][small pi]* (SLa) and n[small pi]* (Sn) excited electronic states in adenine in the gas phase{,} adopting a quadratic vibronic model (QVC){,} parametrized with the help of PBE0 density functional calculations. Our approach is based on a hierarchical representation of the QVC Hamiltonian and a subsequent treatment of the most relevant coordinates at accurate time-dependent quantum level and of the other {'}bath{'} modes at classical level. We predict an ultrafast transfer ([similar]30 fs) of [approximate]75% of the initial population excited on SLa to Sn. Within an adiabatic picture{,} on the same timescale the wave packet concentrates almost completely on the lowest S1 state{,} where however it shows a very broad distribution with different characteristics (due to the different {'}diabatic{'} character). It is shown that the proposed methodology offers a practicable route to describe the quantum dynamics of internal conversion processes in large semi-rigid systems.}, + Author = {Picconi, David and Avila Ferrer, Francisco Jose and Improta, Roberto and Lami, Alessandro and Santoro, Fabrizio}, + Date-Added = {2015-03-28 11:01:50 +0000}, + Date-Modified = {2015-03-28 11:01:59 +0000}, + Doi = {10.1039/C3FD20147C}, + Journal = {Faraday Discuss.}, + Pages = {223--242}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-classical effective-modes dynamics of the [small pi][small pi]* [rightward arrow] n[small pi]* decay in 9H-adenine. A quadratic vibronic coupling model}, + Url = {http://dx.doi.org/10.1039/C3FD20147C}, + Volume = {163}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3FD20147C}} + +@article{Bos10, + Author = {Bostr{\"o}m, Jonas and Delcey, Micka{\"e}l G. and Aquilante, Francesco and Serrano-Andr{\'e}s, Luis and Pedersen, Thomas Bondo and Lindh, Roland}, + Date-Added = {2015-03-27 11:54:38 +0000}, + Date-Modified = {2015-03-27 11:54:50 +0000}, + Doi = {10.1021/ct900612k}, + Eprint = {http://dx.doi.org/10.1021/ct900612k}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {747--754}, + Title = {Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies}, + Url = {http://dx.doi.org/10.1021/ct900612k}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900612k}} + +@article{Aqu08, + Author = {Aquilante, Francesco and Malmqvist, Per-{\AA}ke and Pedersen, Thomas Bondo and Ghosh, Abhik and Roos, Bj{\"o}rn Olof}, + Date-Added = {2015-03-27 11:48:58 +0000}, + Date-Modified = {2015-03-27 11:49:07 +0000}, + Doi = {10.1021/ct700263h}, + Eprint = {http://dx.doi.org/10.1021/ct700263h}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {694-702}, + Title = {Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)}, + Url = {http://dx.doi.org/10.1021/ct700263h}, + Volume = {4}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct700263h}} + +@article{Rau15, + Author = {Raucci, Umberto and Savarese, Marika and Adamo, Carlo and Ciofini, Ilaria and Rega, Nadia}, + Date-Added = {2015-03-24 14:48:14 +0000}, + Date-Modified = {2015-03-24 14:48:28 +0000}, + Doi = {10.1021/jp508947f}, + Eprint = {http://dx.doi.org/10.1021/jp508947f}, + Journal = {J. Phys. Chem. B}, + Pages = {2650--2657}, + Title = {Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1021/jp508947f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp508947f}} + +@article{Pre14, + Author = {Presti, Davide and Labat, Fr{\'e}deric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Menziani, Maria Cristina and Adamo, Carlo}, + Date-Added = {2015-03-24 14:41:57 +0000}, + Date-Modified = {2015-03-24 14:42:07 +0000}, + Doi = {10.1021/ct500868s}, + Eprint = {http://dx.doi.org/10.1021/ct500868s}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5577--5585}, + Title = {Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study}, + Url = {http://dx.doi.org/10.1021/ct500868s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500868s}} + +@article{Hou15, + Author = {Houari, Ym{\`e}ne and Chibani, Siwar and Jacquemin, Denis and Laurent, Ad{\`e}le D.}, + Date-Added = {2015-03-24 14:40:39 +0000}, + Date-Modified = {2015-03-24 14:40:53 +0000}, + Doi = {10.1021/jp505036d}, + Eprint = {http://dx.doi.org/10.1021/jp505036d}, + Journal = {J. Phys. Chem. B}, + Pages = {2180--2192}, + Title = {TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes}, + Url = {http://dx.doi.org/10.1021/jp505036d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp505036d}} + +@article{Wil15, + Author = {Wilbraham, Liam and Savarese, Marika and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-03-24 14:38:26 +0000}, + Date-Modified = {2019-08-20 20:51:12 +0200}, + Doi = {10.1021/jp507425x}, + Eprint = {http://dx.doi.org/10.1021/jp507425x}, + Journal = {J. Phys. Chem. B}, + Pages = {2459--2466}, + Title = {Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis}, + Url = {http://dx.doi.org/10.1021/jp507425x}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp507425x}} + +@article{Bous12, + Abstract = {The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative description of their magnetic coupling. Based on the analysis of computed spin density patterns, the same computational approach is then applied to the design of new photoswitchable molecules in order to selectively modulate both the strength and the nature of the magnetic coupling. }, + Author = {Diane Bousquet and Cyril Peltier and Charles Masselin and Denis Jacquemin and Carlo Adamo and Ilaria Ciofini}, + Date-Added = {2015-03-24 14:34:13 +0000}, + Date-Modified = {2015-03-24 14:34:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {13--18}, + Title = {A \{DFT\} study of magnetic interactions in photoswitchable systems}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Volume = {542}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}} + +@article{Hah15, + Author = {Hahn, Tobias and Geiger, Johannes and Blase, Xavier and Duchemin, Ivan and Niedzialek, Dorota and Tscheuschner, Steffen and Beljonne, David and B{\"a}ssler, Heinz and K{\"o}hler, Anna}, + Date-Added = {2015-03-23 16:08:55 +0000}, + Date-Modified = {2015-03-23 16:09:03 +0000}, + Doi = {10.1002/adfm.201403784}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {charge--transfer states, donor--acceptor, field-dependent photogeneration, organic photovoltaics}, + Number = {8}, + Pages = {1287--1295}, + Title = {Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?}, + Url = {http://dx.doi.org/10.1002/adfm.201403784}, + Volume = {25}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.201403784}} + +@article{Moh14, + Author = {Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan}, + Date-Added = {2015-03-23 10:08:04 +0000}, + Date-Modified = {2015-03-23 10:08:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4871876}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {204110}, + Title = {Daubechies wavelets for linear scaling density functional theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4871876}} + +@article{Gen08, + Author = {Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold}, + Date-Added = {2015-03-23 10:07:12 +0000}, + Date-Modified = {2015-03-23 10:07:33 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2949547}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014109}, + Title = {Daubechies wavelets as a basis set for density functional pseudopotential calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2949547}} + +@misc{zzz-acetamide, + Date-Added = {2015-03-22 16:16:34 +0000}, + Date-Modified = {2015-03-23 10:08:23 +0000}, + Note = {Comparison with a wavelet-based code (BigDFT \cite{Gen08,Moh14}) indicates that at the DFT level such a state wants to delocalize much more than allowed by the \emph{aug}-cc-pVTZ basis.}} + +@article{Eti14, + Author = {Etienne, Thibaud and Assfeld, Xavier and Monari, Antonio}, + Date-Added = {2015-03-22 14:42:23 +0000}, + Date-Modified = {2015-03-22 14:42:31 +0000}, + Doi = {10.1021/ct500400s}, + Eprint = {http://dx.doi.org/10.1021/ct500400s}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3906-3914}, + Title = {New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge}, + Url = {http://dx.doi.org/10.1021/ct500400s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500400s}} + +@article{Lat14, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-03-22 11:17:32 +0000}, + Date-Modified = {2015-03-28 11:02:53 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Note = {in press.}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Ste14, + Author = {Steffen, Andreas and Costuas, Karine and Boucekkine, Abdou and Thibault, Marie-H{\'e}l{\`e}ne and Beeby, Andrew and Batsanov, Andrei S. and Charaf-Eddin, Azzam and Jacquemin, Denis and Halet, Jean-Fran{\c c}ois and Marder, Todd B.}, + Date-Added = {2015-03-22 11:14:26 +0000}, + Date-Modified = {2015-03-22 11:14:39 +0000}, + Doi = {10.1021/ic501115k}, + Eprint = {http://dx.doi.org/10.1021/ic501115k}, + Journal = {Inorg. Chem.}, + Number = {13}, + Pages = {7055--7069}, + Title = {Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin--Orbit Coupling of the Heavy Atom: The Ligand Dominates}, + Url = {http://dx.doi.org/10.1021/ic501115k}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic501115k}} + +@article{Lan06, + Abstract = {The linear vibronic coupling model has been applied to analyze the spectra of six transition metal complexes: [Pd(SCN)4]2--, [Pt(SCN)4]2--, [PdCl4]2--, [PtCl4]2--, [PdBr4]2--, and [PtBr4]2--. Time-dependent density functional theory (TD-DFT) is used to compute the vibronic parameters. We find that TD-DFT and the linear approximation enable one to understand the shape and structure of the electronic spectra of these molecules. }, + Author = {Etienne Lanthier and Christian Reber and Tucker Carrington Jr.}, + Date-Added = {2015-03-22 11:12:36 +0000}, + Date-Modified = {2015-03-22 11:12:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {90--98}, + Title = {Vibronic coupling in square planar complexes of palladium(II) and platinum(II)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}} + +@article{Hat05b, + Abstract = {An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core-valence basis sets cc-pwCVZ (B-Ne{,} Al-Ar) with = D{,} T{,} Q{,} 5{,} the quintuple- basis sets cc-pV5Z (H-Ar) and cc-pV(5 + d)Z (Al-Ar) and the doubly-polarized valence quadruple- basis sets QZVPP for Li-Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.}, + Author = {Hattig, Christof}, + Date-Added = {2015-03-21 06:34:42 +0000}, + Date-Modified = {2015-03-21 06:34:51 +0000}, + Doi = {10.1039/B415208E}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {59-66}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr}, + Url = {http://dx.doi.org/10.1039/B415208E}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B415208E}} + +@article{Las11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-19 14:42:09 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Rom09b, + Author = {Romaniello, P. and Guyot, S. and Reining, L.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-22 16:18:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3249965}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154111}, + Title = {The self-energy beyond GW: Local and nonlocal vertex corrections}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3249965}} + +@article{Sha15b, + Abstract = {Abstract A convenient potassium tert-butoxide catalyzed addition--elimination reaction has been achieved using exo-cyclic enol ethers and aryl aldehydes as the starting materials. The transition-metal free reaction proceeded smoothly to afford 1,3-dihydroisobenzofuran derivatives with good to excellent yields. More importantly, the resulting products were discovered as novel fluorophores with good fluorescence properties and remarkable Stokes shifts. Changing the nature of the substituents in 1,3-dihydroisobenzofurans derivatives allowed the maximum emission wavelengths to be tuned between 438 and 597 nm and the Stokes shifts varied between 63 and 166 nm. In particular, derivative \{C27\} containing a piperidyl and a cyano group showed the maximum emission wavelength of 597 nm and a Stokes shift of 166 nm. }, + Author = {Xue Song Shang and Deng Yuan Li and Nian Tai Li and Pei Nian Liu}, + Date-Added = {2015-03-19 08:21:37 +0000}, + Date-Modified = {2015-03-19 08:21:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Potassium tert-butoxide}, + Pages = {8--17}, + Title = {A concise synthesis of tunable fluorescent 1,3-dihydroisobenzofuran derivatives as new fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Volume = {114}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}} + +@article{Sef15, + Abstract = {Abstract A series of novel fluorescent arylstyrylimidazo[1,2-a]pyridines was synthesized and fully characterized. All styryl derivatives have an E-configuration of the vinyl double bond as unequivocally shown by 1H \{NMR\} spectroscopy. It was observed that the E isomers are stable in the solid state; however, the derivatives with strong electron donating dialkylamino substituents underwent partial E-Z isomerization in solution at room temperature. The styryl derivatives absorb in the \{UV\} or visible region and emit light with moderate Stokes shifts. These compounds exhibit fluorosolvatochromism, namely the emission band is red shifted with increasing solvent polarity. Moreover, the absorption and emission properties of the styryl derivatives change drastically upon acidification, as the protonation of the nitrogen atoms of the imidazo[1,2-a]pyridine ring increases the donor-acceptor interplay of the Ï€ system. }, + Author = {Zeynel Sefero{\u g}lu and Heiko Ihmels and Ertan {\c S}ahin}, + Date-Added = {2015-03-19 08:03:13 +0000}, + Date-Modified = {2015-06-23 11:20:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Fluorosolvatochromic dyes}, + Pages = {465--473}, + Title = {Synthesis and photophysical properties of fluorescent arylstyrylimidazo[1,2-a]pyridine-based donor-acceptor chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}} + +@inbook{Reb13, + Author = {Rebolini, E. and Toulouse, J. and Savin, A.}, + Date-Added = {2015-03-18 15:33:28 +0000}, + Date-Modified = {2015-03-18 15:36:06 +0000}, + Editor = {Swapan Kumar Ghosh and Pratim Kumar Chattaraj}, + Pages = {367--390}, + Publisher = {CRC Press}, + Title = {Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity}, + Year = {2013}} + +@article{Von96, + Author = {von Barth, Ulf and Holm, Bengt}, + Date-Added = {2015-03-16 19:30:49 +0000}, + Date-Modified = {2015-03-16 19:31:02 +0000}, + Doi = {10.1103/PhysRevB.54.8411}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {0}, + Pages = {8411--8419}, + Publisher = {American Physical Society}, + Title = {Self-consistent GW0 results for the electron gas: Fixed screened potential 0 within the random-phase approximation}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Volume = {54}, + Year = {1996}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.54.8411}} + +@misc{zzz-bse2-2, + Date-Added = {2015-03-16 19:15:20 +0000}, + Date-Modified = {2015-06-23 10:48:07 +0000}, + Note = {Namely: acetonitrile, dimethylformamide, dimethylsulfoxide, ethanol, methanol and water}} + +@article{Qia11, + Author = {Qian, Xiaofeng and Umari, Paolo and Marzari, Nicola}, + Date-Added = {2015-03-16 18:50:58 +0000}, + Date-Modified = {2015-03-16 18:51:01 +0000}, + Doi = {10.1103/PhysRevB.84.075103}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {8}, + Pages = {075103}, + Publisher = {American Physical Society}, + Title = {Photoelectron properties of DNA and RNA bases from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.075103}} + +@article{Roc06, + Author = {Roca-Sanju\'{a}n, Daniel and Rubio, Mercedes and Merch\'{a}n, Manuela and Serrano-Andr\'{e}s, Luis}, + Date-Added = {2015-03-16 18:14:10 +0000}, + Date-Modified = {2015-03-16 18:14:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2336217}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084302}, + Title = {Ab initio determination of the ionization potentials of DNA and RNA nucleobases}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2336217}} + +@article{Abr12, + Author = {Refaely-Abramson, Sivan and Sharifzadeh, Sahar and Govind, Niranjan and Autschbach, Jochen and Neaton, Jeffrey B. and Baer, Roi and Kronik, Leeor}, + Date-Added = {2015-03-15 17:46:52 +0000}, + Date-Modified = {2015-03-15 17:46:55 +0000}, + Doi = {10.1103/PhysRevLett.109.226405}, + Issue = {22}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {6}, + Pages = {226405}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Wei02, + Author = {Weigend, Florian and K\"{o}hn, Andreas and H\"{a}ttig, Christof}, + Date-Added = {2015-03-15 17:32:12 +0000}, + Date-Modified = {2017-01-18 03:25:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1445115}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3175-3183}, + Title = {Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1445115}} + +@article{Coc14, + Author = {Coccia, Emanuele and Varsano, Daniele and Guidoni, Leonardo}, + Date-Added = {2015-03-15 17:29:11 +0000}, + Date-Modified = {2015-03-15 17:29:18 +0000}, + Doi = {10.1021/ct400943a}, + Eprint = {http://dx.doi.org/10.1021/ct400943a}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {501-506}, + Title = {Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Greens Function Theory Calculations on Peridinin}, + Url = {http://dx.doi.org/10.1021/ct400943a}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400943a}} + +@article{Var14, + Author = {Varsano, D. and Coccia, E. and Pulci, O. and Mosca Conte, A. and Guidoni, L.}, + Date-Added = {2015-03-15 17:27:53 +0000}, + Date-Modified = {2017-01-18 03:15:50 +0000}, + Journal = {Comput. Theor. Chem.}, + Pages = {338-346}, + Title = {Ground State Structures and Electronic Excitations of Biological Chromophores at Quantum Monte Carlo/Many Body Green's Function Theory Level}, + Volume = {1040-1041}, + Year = {2014}} + +@article{Kac10, + Author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2015-03-15 17:27:36 +0000}, + Date-Modified = {2017-01-18 03:11:51 +0000}, + Doi = {10.1103/PhysRevB.81.115433}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115433}, + Publisher = {American Physical Society}, + Title = {Diabatic States of a Photoexcited Retinal Chromophore From \textit{Ab Initio} Many-Body Perturbation Theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.115433}} + +@article{Tia08, + Author = {Tiago, Murilo L. and Kent, P. R. C. and Hood, Randolph Q. and Reboredo, Fernando A.}, + Date-Added = {2015-03-15 17:26:27 +0000}, + Date-Modified = {2017-01-18 03:10:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2973627}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084311}, + Title = {Neutral and Charged Excitations in Carbon Fullerenes From First-Principles Many-Body Theories}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2973627}} + +@article{Rom09, + Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.}, + Date-Added = {2015-03-15 17:14:29 +0000}, + Date-Modified = {2015-03-15 17:14:42 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3065669}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044108}, + Title = {Double excitations in finite systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3065669}} + +@article{Ma09b, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2015-03-15 17:13:33 +0000}, + Date-Modified = {2017-01-18 03:11:02 +0000}, + Doi = {10.1103/PhysRevB.80.241405}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {4}, + Pages = {241405}, + Publisher = {American Physical Society}, + Title = {Excited States of Biological Chromophores Studied Using Many-Body Perturbation Theory: Effects of Resonant-Antiresonant Coupling and Dynamical Screening}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.80.241405}} + +@article{Kor14, + Author = {K\"{o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana}, + Date-Added = {2015-03-15 16:53:07 +0000}, + Date-Modified = {2017-02-02 15:01:40 +0000}, + Doi = {10.1021/ct5003658}, + Eprint = {http://dx.doi.org/10.1021/ct5003658}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3934-3943}, + Title = {Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules}, + Url = {http://dx.doi.org/10.1021/ct5003658}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5003658}} + +@article{Tra10, + Author = {Trani, Fabio and Vidal, Julien and Botti, Silvana and Marques, Miguel A. L.}, + Date-Added = {2015-03-15 16:52:21 +0000}, + Date-Modified = {2015-03-15 16:52:24 +0000}, + Doi = {10.1103/PhysRevB.82.085115}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {11}, + Pages = {085115}, + Publisher = {American Physical Society}, + Title = {Band structures of delafossite transparent conductive oxides from a self-consistent $GW$ approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Volume = {82}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.82.085115}} + +@article{Ran12b, + Author = {Rangel, T. and Kecik, D. and Trevisanutto, P. E. and Rignanese, G.-M. and Van Swygenhoven, H. and Olevano, V.}, + Date-Added = {2015-03-15 16:51:43 +0000}, + Date-Modified = {2015-03-15 16:51:47 +0000}, + Doi = {10.1103/PhysRevB.86.125125}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {9}, + Pages = {125125}, + Publisher = {American Physical Society}, + Title = {Band structure of gold from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.125125}} + +@article{Gat07, + Author = {Gatti, Matteo and Bruneval, Fabien and Olevano, Valerio and Reining, Lucia}, + Date-Added = {2015-03-15 16:51:21 +0000}, + Date-Modified = {2015-03-15 16:51:24 +0000}, + Doi = {10.1103/PhysRevLett.99.266402}, + Issue = {26}, + Journal = {Phys. Rev. Lett.}, + Month = {Dec}, + Numpages = {4}, + Pages = {266402}, + Publisher = {American Physical Society}, + Title = {Understanding Correlations in Vanadium Dioxide from First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Volume = {99}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.99.266402}} + +@article{Shi07, + Author = {Shishkin, M. and Kresse, G.}, + Date-Added = {2015-03-15 16:51:02 +0000}, + Date-Modified = {2015-03-15 16:51:06 +0000}, + Doi = {10.1103/PhysRevB.75.235102}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {9}, + Pages = {235102}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$ calculations for semiconductors and insulators}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Volume = {75}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.75.235102}} + +@article{Lis14, + Author = {Lischner, Johannes and Sharifzadeh, Sahar and Deslippe, Jack and Neaton, Jeffrey B. and Louie, Steven G.}, + Date-Added = {2015-03-15 16:47:26 +0000}, + Date-Modified = {2015-03-15 16:47:30 +0000}, + Doi = {10.1103/PhysRevB.90.115130}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {6}, + Pages = {115130}, + Publisher = {American Physical Society}, + Title = {Effects of self-consistency and plasmon-pole models on $GW$ calculations for closed-shell molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.115130}} + +@article{Car13b, + Author = {Caruso, Fabio and Rinke, Patrick and Ren, Xinguo and Rubio, Angel and Scheffler, Matthias}, + Date-Added = {2015-03-15 16:47:04 +0000}, + Date-Modified = {2015-03-15 16:47:15 +0000}, + Doi = {10.1103/PhysRevB.88.075105}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {15}, + Pages = {075105}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$: All-electron implementation with localized basis functions}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.075105}} + +@article{Pha13b, + Author = {Pham, T. Anh and Nguyen, Huy-Viet and Rocca, Dario and Galli, Giulia}, + Date-Added = {2015-03-15 16:46:37 +0000}, + Date-Modified = {2015-03-15 16:46:52 +0000}, + Doi = {10.1103/PhysRevB.87.155148}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {12}, + Pages = {155148}, + Publisher = {American Physical Society}, + Title = {$GW$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Volume = {87}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.87.155148}} + +@article{Bor14, + Author = {Borghi, Giovanni and Ferretti, Andrea and Nguyen, Ngoc Linh and Dabo, Ismaila and Marzari, Nicola}, + Date-Added = {2015-03-15 16:45:58 +0000}, + Date-Modified = {2015-03-15 16:46:01 +0000}, + Doi = {10.1103/PhysRevB.90.075135}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {16}, + Pages = {075135}, + Publisher = {American Physical Society}, + Title = {Koopmans-compliant functionals and their performance against reference molecular data}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.075135}} + +@article{Kum08, + Author = {K\"ummel, Stephan and Kronik, Leeor}, + Date-Added = {2015-03-15 16:45:28 +0000}, + Date-Modified = {2015-03-15 16:45:32 +0000}, + Doi = {10.1103/RevModPhys.80.3}, + Issue = {1}, + Journal = {Rev. Mod. Phys.}, + Month = {Jan}, + Numpages = {0}, + Pages = {3--60}, + Publisher = {American Physical Society}, + Title = {Orbital-dependent density functionals: Theory and applications}, + Url = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Volume = {80}, + Year = {2008}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/RevModPhys.80.3}} + +@article{Hog13, + Author = {Hogan, Conor and Palummo, Maurizia and Gierschner, Johannes and Rubio, Angel}, + Date-Added = {2015-03-15 16:44:49 +0000}, + Date-Modified = {2017-01-18 03:14:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4773582}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024312}, + Title = {Correlation Effects in the Optical Spectra of Porphyrin Oligomer Chains: Exciton Confinement and Length Dependence}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4773582}} + +@article{Kor12, + Author = {K\"orzd\"orfer, Thomas and Marom, Noa}, + Date-Added = {2015-03-15 16:44:05 +0000}, + Date-Modified = {2015-03-15 16:44:08 +0000}, + Doi = {10.1103/PhysRevB.86.041110}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {5}, + Pages = {041110}, + Publisher = {American Physical Society}, + Title = {Strategy for finding a reliable starting point for ${G}_{0}{W}_{0}$ demonstrated for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.041110}} + +@article{Fab11b, + Author = {Faber, Carina and Attaccalite, Claudio and Olevano, V. and Runge, E. and Blase, X.}, + Date-Added = {2015-03-15 16:43:14 +0000}, + Date-Modified = {2017-01-18 03:16:37 +0000}, + Doi = {10.1103/PhysRevB.83.115123}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {5}, + Pages = {115123}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for DNA and RNA Nucleobases}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115123}} + +@article{Hah05, + Author = {Hahn, P. H. and Schmidt, W. G. and Bechstedt, F.}, + Date-Added = {2015-03-15 16:42:23 +0000}, + Date-Modified = {2015-03-15 16:42:27 +0000}, + Doi = {10.1103/PhysRevB.72.245425}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {17}, + Pages = {245425}, + Publisher = {American Physical Society}, + Title = {Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.72.245425}} + +@article{Mar11c, + Author = {Marom, Noa and Moussa, Jonathan E. and Ren, Xinguo and Tkatchenko, Alexandre and Chelikowsky, James R.}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:41:46 +0000}, + Doi = {10.1103/PhysRevB.84.245115}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {15}, + Pages = {245115}, + Publisher = {American Physical Society}, + Title = {Electronic structure of dye-sensitized TiO${}_{2}$ clusters from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.245115}} + +@article{Mar12b, + Author = {Marom, Noa and Caruso, Fabio and Ren, Xinguo and Hofmann, Oliver T. and K\"orzd\"orfer, Thomas and Chelikowsky, James R. and Rubio, Angel and Scheffler, Matthias and Rinke, Patrick}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:42:00 +0000}, + Doi = {10.1103/PhysRevB.86.245127}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {245127}, + Publisher = {American Physical Society}, + Title = {Benchmark of $GW$ methods for azabenzenes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.245127}} + +@article{Ros10b, + Author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.}, + Date-Added = {2015-03-15 16:41:05 +0000}, + Date-Modified = {2015-03-15 16:41:17 +0000}, + Doi = {10.1103/PhysRevB.81.085103}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {10}, + Pages = {085103}, + Publisher = {American Physical Society}, + Title = {Fully self-consistent GW calculations for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.085103}} + +@article{Leg15, + Author = {Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-03-15 16:10:14 +0000}, + Date-Modified = {2015-03-17 07:58:39 +0000}, + Doi = {10.1021/ar500447q}, + Eprint = {http://dx.doi.org/10.1021/ar500447q}, + Journal = {Acc. Chem. Res.}, + Pages = {530--537}, + Title = {Taking Up the Cyanine Challenge with Quantum Tools}, + Url = {http://dx.doi.org/10.1021/ar500447q}, + Volume = {48}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}} + +@article{Bau14, + Author = {Baumeier, Bj\"{o}rn and Rohlfing, Michael and Andrienko, Denis}, + Date-Added = {2015-03-15 16:07:27 +0000}, + Date-Modified = {2015-03-15 16:07:37 +0000}, + Doi = {10.1021/ct500479f}, + Eprint = {http://dx.doi.org/10.1021/ct500479f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3104-3110}, + Title = {Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding}, + Url = {http://dx.doi.org/10.1021/ct500479f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500479f}} + +@article{Fab13, + Author = {Faber, C. and Boulanger, P. and Duchemin, I. and Attaccalite, C. and Blase, X.}, + Date-Added = {2015-03-15 16:05:02 +0000}, + Date-Modified = {2017-01-18 03:13:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4830236}, + Eid = 194308, + Journal = {J. Chem. Phys.}, + Number = {19}, + Title = {Many-Body Greens Function GW and Bethe-Salpeter Study of the Optical Excitations in a Paradigmatic Model Dipeptide}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4830236}} + +@article{Bet51, + Author = {Salpeter, E. E. and Bethe, H. A.}, + Date-Added = {2015-03-15 15:59:18 +0000}, + Date-Modified = {2015-03-15 15:59:18 +0000}, + Doi = {10.1103/PhysRev.84.1232}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Dec}, + Numpages = {0}, + Pages = {1232--1242}, + Publisher = {American Physical Society}, + Title = {A Relativistic Equation for Bound-State Problems}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Volume = {84}, + Year = {1951}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.84.1232}} + +@article{Lag96, + Author = {Lagalante, Anthony F. and Jacobson, Ryan J. and Bruno, Thomas J.}, + Date-Added = {2015-03-11 08:39:23 +0000}, + Date-Modified = {2015-03-15 17:22:14 +0000}, + Doi = {10.1021/jo9603688}, + Eprint = {http://dx.doi.org/10.1021/jo9603688}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {6404--6406}, + Title = {UV/Vis Spectroscopic Evaluation of 4-Nitropyridine N-Oxide as a Solvatochromic Indicator for the Hydrogen-Bond Donor Ability of Solvents}, + Url = {http://dx.doi.org/10.1021/jo9603688}, + Volume = {61}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo9603688}} + +@article{Col68, + Author = {Collier, S. S. and Slater, D. H. and Calvert, J. G.}, + Date-Added = {2015-03-11 08:36:47 +0000}, + Date-Modified = {2017-05-02 16:09:39 +0000}, + Doi = {10.1111/j.1751-1097.1968.tb08059.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {737--753}, + Publisher = {Blackwell Publishing Ltd}, + Title = {The Photochemistry of the Azoalkanes}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}, + Volume = {7}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}} + +@article{Niu15, + Author = {Niu, Guangle and Liu, Weimin and Wu, Jiasheng and Zhou, Bingjiang and Chen, Jianhong and Zhang, Hongyan and Ge, Jiechao and Wang, Ying and Xu, Haitao and Wang, Pengfei}, + Date-Added = {2015-03-10 18:09:58 +0000}, + Date-Modified = {2015-06-23 06:44:55 +0000}, + Doi = {10.1021/acs.joc.5b00077}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {3170--3175}, + Title = {Aminobenzofuran-Fused Rhodamine Dyes with Deep-Red to Near-Infrared Emission for Biological Applications}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00077}} + +@article{Cha14d, + Author = {Chalmers, Benjamin A. and Saha, Subham and Nguyen, Tri and McMurtrie, John and Sigurdsson, Snorri Th. and Bottle, Steven E. and Masters, Kye-Simeon}, + Date-Added = {2015-03-10 16:31:41 +0000}, + Date-Modified = {2015-06-23 06:44:29 +0000}, + Doi = {10.1021/ol502003a}, + Eprint = {http://dx.doi.org/10.1021/ol502003a}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {5528--5531}, + Title = {TMIO-PyrImid Hybrids are Profluorescent, Site-Directed Spin Labels for Nucleic Acids}, + Url = {http://dx.doi.org/10.1021/ol502003a}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502003a}} + +@article{Tao13, + Author = {Tao, Tao and Ma, Bin-Bin and Peng, Yu-Xin and Wang, Xiao-Xu and Huang, Wei and You, Xiao-Zeng}, + Date-Added = {2015-03-10 07:41:37 +0000}, + Date-Modified = {2015-03-10 16:29:34 +0000}, + Doi = {10.1021/jo401384g}, + Eprint = {http://dx.doi.org/10.1021/jo401384g}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8669-8679}, + Title = {Asymmetrical/Symmetrical D--Ï€--A/D--Ï€--D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores}, + Url = {http://dx.doi.org/10.1021/jo401384g}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401384g}} + +@article{Hen15, + Abstract = {Abstract Furan has often been considered as a more sustainable alternative to thiophene in organic electronics. Herein we demonstrate that replacing thiophene with furan in a phthalimide based molecular semiconductor results in a complete loss of electron mobility when evaluated using organic thin film transistors (OTFTs). Although optical, electronic, thermal, and structural characterization show subtle effects substituting furan for thiophene, theoretical dimer modeling employing the respective single crystal structures of the two molecules reveals a loss of degeneracy between the lowest unoccupied molecular orbital (LUMO) and LUMO+1 molecular orbitals in the bifuran-containing molecule. These results demonstrate that minor changes to molecular structure can result in large differences in device performance. }, + Author = {Arthur D. Hendsbee and Jon-Paul Sun and Theresa M. McCormick and Ian G. Hill and Gregory C. Welch}, + Date-Added = {2015-03-10 07:32:36 +0000}, + Date-Modified = {2015-06-23 11:20:43 +0000}, + Doi = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}, + Issn = {1566-1199}, + Journal = {Org. Elec.}, + Keywords = {Electron and hole charge transport}, + Pages = {118--125}, + Title = {Unusual loss of electron mobility upon furan for thiophene substitution in a molecular semiconductor}, + Url = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Volume = {18}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}} + +@article{Fal95, + Author = {Falk, H. and Mayr, E.}, + Date-Added = {2015-03-10 07:22:56 +0000}, + Date-Modified = {2015-03-10 07:23:02 +0000}, + Doi = {10.1007/BF00807161}, + Issn = {0026-9247}, + Journal = {Monatsh. Chem.}, + Keywords = {Fringelite D; Synthesis; Dissociation; Protonation; Deprotonation; Spectroscopic properties; Association}, + Number = {6-7}, + Pages = {699-710}, + Publisher = {Springer-Verlag}, + Title = {Synthesis and properties of fringelite D (1,3,4,6,8,10,11,13-octahydroxy-phenanthro[1,10,9,8,o,p,q,r,a]perylene-7,14-dione)}, + Url = {http://dx.doi.org/10.1007/BF00807161}, + Volume = {126}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00807161}} + +@article{Li14c, + Abstract = {A simple Y-shaped dimb with AIE properties was designed and synthesized. It showed selective fluorescence turn-on toward Cd2+ ion in MeCN-water (2 : 8{,} v/v) through aggregation{,} and also selective fluorescence turn-off toward Fe3+ ion in MeCN-water (1 : 99{,} v/v) through disaggregation.}, + Author = {Li, Chengming and Gao, Chao and Lan, Jingbo and You, Jingsong and Gao, Ge}, + Date-Added = {2015-03-10 07:11:24 +0000}, + Date-Modified = {2015-03-10 07:11:40 +0000}, + Doi = {10.1039/C4OB01635A}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {9524-9527}, + Publisher = {The Royal Society of Chemistry}, + Title = {An AIE active Y-shaped diimidazolylbenzene: aggregation and disaggregation for Cd2+ and Fe3+ sensing in aqueous solution}, + Url = {http://dx.doi.org/10.1039/C4OB01635A}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4OB01635A}} + +@article{Har14, + Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-03-09 10:14:01 +0000}, + Date-Modified = {2017-05-22 06:17:24 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4892418}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {064113}, + Title = {The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4892418}} + +@article{Kan14, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.}, + Date-Added = {2015-03-09 10:12:05 +0000}, + Date-Modified = {2015-03-09 10:12:11 +0000}, + Doi = {10.1021/ct500495n}, + Eprint = {http://dx.doi.org/10.1021/ct500495n}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3757-3765}, + Title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States}, + Url = {http://dx.doi.org/10.1021/ct500495n}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}} + +@article{Voi14, + Author = {Voityuk, Alexander A.}, + Date-Added = {2015-03-09 10:10:25 +0000}, + Date-Modified = {2015-03-09 10:10:36 +0000}, + Doi = {10.1021/ct500717u}, + Eprint = {http://dx.doi.org/10.1021/ct500717u}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4950-4958}, + Title = {INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules}, + Url = {http://dx.doi.org/10.1021/ct500717u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500717u}} + +@article{Seo14, + Author = {Chan Seok Oh and Jun Yeob Lee}, + Date-Added = {2015-03-01 11:07:49 +0000}, + Date-Modified = {2015-03-01 11:07:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Pyridinepyrazole}, + Number = {0}, + Pages = {25 - 29}, + Title = {High efficiency blue phosphorescent organic light-emitting diodes using 2-(1H-pyrazol-1-yl)pyridin-3-ol ligand based Be compound}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Volume = {101}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}} + +@article{Bey11, + Author = {Beyhan, S. Maya and G{\"o}tz, Andreas W. and Ariese, Freek and Visscher, Lucas and Gooijer, Cees}, + Date-Added = {2015-02-24 13:56:21 +0000}, + Date-Modified = {2015-03-18 13:53:51 +0000}, + Doi = {10.1021/jp109059e}, + Eprint = {http://dx.doi.org/10.1021/jp109059e}, + Journal = {J. Phys. Chem. A}, + Pages = {1493-1499}, + Title = {Computational Study on the Anomalous Fluorescence Behavior of Isoflavones}, + Url = {http://dx.doi.org/10.1021/jp109059e}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp109059e}} + +@article{Nar75, + Author = {N.S. Narasimhan and R.S. Mali}, + Date-Added = {2015-02-24 13:33:13 +0000}, + Date-Modified = {2015-03-18 13:50:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Pages = {1005--1009}, + Title = {Synthetic application of lithiation reactions---VII: New syntheses of linear and angular naphthofurans and benzocoumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Volume = {31}, + Year = {1975}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}} + +@article{Mad06b, + Author = {Madan, Sachin and Cheng, Chien-Hong}, + Date-Added = {2015-02-24 13:32:27 +0000}, + Date-Modified = {2015-03-18 13:51:21 +0000}, + Doi = {10.1021/jo061477h}, + Eprint = {http://dx.doi.org/10.1021/jo061477h}, + Journal = {J. Org. Chem.}, + Pages = {8312-8315}, + Title = {Nickel-Catalyzed Synthesis of Benzocoumarins:  Application to the Total Synthesis of Arnottin I}, + Url = {http://dx.doi.org/10.1021/jo061477h}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo061477h}} + +@article{Zho04, + Author = {Zhou, Q. Jean and Worm, Karin and Dolle, Roland E.}, + Date-Added = {2015-02-24 13:31:41 +0000}, + Date-Modified = {2015-03-18 13:51:08 +0000}, + Doi = {10.1021/jo049343w}, + Eprint = {http://dx.doi.org/10.1021/jo049343w}, + Journal = {J. Org. Chem.}, + Pages = {5147-5149}, + Title = {10-Hydroxy-10,9-boroxarophenanthrenes:  Versatile Synthetic Intermediates to 3,4-Benzocoumarins and Triaryls}, + Url = {http://dx.doi.org/10.1021/jo049343w}, + Volume = {69}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo049343w}} + +@article{Tas14b, + Abstract = {A short and efficient access to a unique type of [small pi]-expanded coumarin is achieved. The strategic placement of naphthalene at the 4-position of coumarin allowed us to fuse these two moieties via aromatic dehydrogenation under Scholl conditions. The intriguing optical properties of this [small pi]-expanded coumarin are discussed on the basis of quantum chemical calculations. The fluorescence quantum yield ([similar]20%) is significantly higher than that obtained for the classical 7-hydroxycoumarin. The ratio of emission versus radiationless deactivation is governed by the following factors: decrease in the oscillator strength of the SS transition (vs. perylene){,} low yield of intersystem crossing and strong internal conversion originating from the activity of the number of vibronic states.}, + Author = {Tasior, Mariusz and Deperasinska, Irena and Morawska, Karolina and Banasiewicz, Marzena and Vakuliuk, Olena and Kozankiewicz, Boleslaw and Gryko, Daniel T.}, + Date-Added = {2015-02-24 13:26:54 +0000}, + Date-Modified = {2015-02-24 13:27:05 +0000}, + Doi = {10.1039/C4CP02003K}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18268-18275}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vertically [small pi]-expanded coumarin - synthesis via the Scholl reaction and photophysical properties}, + Url = {http://dx.doi.org/10.1039/C4CP02003K}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02003K}} + +@article{Sch01b, + Author = {Schiedel, Marc-Steffen and Briehn, Christoph A. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:42 +0000}, + Date-Modified = {2015-03-18 13:50:13 +0000}, + Doi = {10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Issn = {1521-3773}, + Journal = {Angew. Makromol. Chem.}, + Keywords = {coumarins, combinatorial chemistry, cross-coupling, fluorescence, high-throughput screening}, + Pages = {4677--4680}, + Publisher = {WILEY-VCH Verlag GmbH}, + Title = {Single-Compound Libraries of Organic Materials: Parallel Synthesis and Screening of Fluorescent Dyes}, + Url = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24%3C4677::AID-ANIE4677%3E3.0.CO;2-U}} + +@article{Mis09, + Author = {Mishra, Amaresh and Fischer, Markus K. R. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:13 +0000}, + Date-Modified = {2015-03-18 13:50:20 +0000}, + Doi = {10.1002/anie.200804709}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {dyes, dye-sensitized solar cells (DSSCs), electrolytes, semiconductors, solar energy}, + Pages = {2474--2499}, + Publisher = {WILEY-VCH Verlag}, + Title = {Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules}, + Url = {http://dx.doi.org/10.1002/anie.200804709}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200804709}} + +@article{Cli11, + Abstract = {In the Dye Sensitized Solar Cell (DSSC) the dye sensitizer carries out the light harvesting function and is therefore crucial in determining overall cell efficiency. In addition{,} the dye sensitizer can influence many of the key electron transfer processes occurring at the TiO2/dye/electrolyte interface which also determine efficiency. Dye structure can influence and drive forward electron injection into the conduction band of the TiO2. Conversely{,} dye structure can help retard loss electron transfer processes such as charge recombination of injected electrons in the TiO2 with dye cations and also recombination of these electrons with the electrolyte. Therefore tuning dye sensitizer light absorbing properties and control of the aforementioned electron transfer processes through structural design of the dye sensitizer is an important avenue through which optimization of DSSC efficiency should be pursued. In this critical review the latest work focusing on the design of dyes for efficient DSSCs is revised (111 references).}, + Author = {Clifford, John N. and Martinez-Ferrero, Eugenia and Viterisi, Aurelien and Palomares, Emilio}, + Date-Added = {2015-02-24 13:18:36 +0000}, + Date-Modified = {2015-02-24 13:18:39 +0000}, + Doi = {10.1039/B920664G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {1635-1646}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sensitizer molecular structure-device efficiency relationship in dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B920664G}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920664G}} + +@article{Wu13, + Abstract = {The high performance and low cost of dye-sensitized solar cells (DSSCs) have drawn great interest from both academic and industrial circles. The research on exploring novel efficient sensitizers{,} especially on inexpensive metal-free pure organic dyes{,} has never been suspended. The donor-[small pi] bridge-acceptor (D-[small pi]-A) configuration is mainstream in the design of organic sensitizers due to its convenient modulation of the intramolecular charge-transfer nature. Recently{,} it has been found that incorporation of additional electron-withdrawing units (such as benzothiadiazole{,} benzotriazole{,} quinoxaline{,} phthalimide{,} diketopyrrolopyrrole{,} thienopyrazine{,} thiazole{,} triazine{,} cyanovinyl{,} cyano- and fluoro-substituted phenyl) into the [small pi] bridge as internal acceptors{,} termed the D-A-[small pi]-A configuration{,} displays several advantages such as tuning of the molecular energy levels{,} red-shift of the charge-transfer absorption band{,} and distinct improvement of photovoltaic performance and stability. We apply the D-A-[small pi]-A concept broadly to the organic sensitizers containing additional electron-withdrawing units between electron donors and acceptors. This review is projected to summarize the category of pure organic sensitizers on the basis of the D-A-[small pi]-A feature. By comparing the structure-property relationship of typical photovoltaic D-A-[small pi]-A dyes{,} the important guidelines in the design of such materials are highlighted.}, + Author = {Wu, Yongzhen and Zhu, Weihong}, + Date-Added = {2015-02-24 13:18:15 +0000}, + Date-Modified = {2015-02-24 13:18:18 +0000}, + Doi = {10.1039/C2CS35346F}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {2039-2058}, + Publisher = {The Royal Society of Chemistry}, + Title = {Organic sensitizers from D-[small pi]-A to D-A-[small pi]-A: effect of the internal electron-withdrawing units on molecular absorption{,} energy levels and photovoltaic performances}, + Url = {http://dx.doi.org/10.1039/C2CS35346F}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35346F}} + +@article{Pra14, + Author = {Pratap, Ramendra and Ram, Vishnu Ji}, + Date-Added = {2015-02-24 13:16:58 +0000}, + Date-Modified = {2015-03-18 13:50:36 +0000}, + Doi = {10.1021/cr500075s}, + Eprint = {http://dx.doi.org/10.1021/cr500075s}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10476-10526}, + Title = {Natural and Synthetic Chromenes, Fused Chromenes, and Versatility of Dihydrobenzo[h]chromenes in Organic Synthesis}, + Url = {http://dx.doi.org/10.1021/cr500075s}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500075s}} + +@article{Qiu14, + Author = {Qiu, Li and Wang, Xiao and Zhao, Na and Xu, Shiliang and An, Zengjian and Zhuang, Xuhui and Lan, Zhenggang and Wen, Lirong and Wan, Xiaobo}, + Date-Added = {2015-02-23 07:53:02 +0000}, + Date-Modified = {2015-03-10 16:29:44 +0000}, + Doi = {10.1021/jo501402n}, + Eprint = {http://dx.doi.org/10.1021/jo501402n}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11339--11348}, + Title = {Reductive Ring Closure Methodology toward Heteroacenes Bearing a Dihydropyrrolo[3,2-b]pyrrole Core: Scope and Limitation}, + Url = {http://dx.doi.org/10.1021/jo501402n}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501402n}} + +@article{Hor15, + Author = {Horv{\'a}th, Peter and {\v S}ebej, Peter and {\v S}olomek, Tom{\'a}{\v s} and Kl{\'a}n, Petr}, + Date-Added = {2015-02-21 18:57:39 +0000}, + Date-Modified = {2015-03-10 16:30:11 +0000}, + Doi = {10.1021/jo502213t}, + Eprint = {http://dx.doi.org/10.1021/jo502213t}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {1299-1311}, + Title = {Small-Molecule Fluorophores with Large Stokes Shifts: 9-Iminopyronin Analogues as Clickable Tags}, + Url = {http://dx.doi.org/10.1021/jo502213t}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502213t}} + +@article{Fuk14, + Author = {Fukuda, Ryoichi and Ehara, Masahiro}, + Date-Added = {2015-02-20 09:03:21 +0000}, + Date-Modified = {2015-02-20 09:05:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4897561}, + Eid = 154104, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154104}, + Title = {An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster--configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4897561}} + +@article{Tas14, + Author = {Tasior, Mariusz and Poronik, Yevgen M. and Vakuliuk, Olena and Sadowski, Bart{\l}omiej and Karczewski, Maksymilian and Gryko, Daniel T.}, + Date-Added = {2015-02-16 14:36:59 +0000}, + Date-Modified = {2015-03-18 13:51:32 +0000}, + Doi = {10.1021/jo501565r}, + Eprint = {http://dx.doi.org/10.1021/jo501565r}, + Journal = {J. Org. Chem.}, + Pages = {8723-8732}, + Title = {V-Shaped Bis-Coumarins: Synthesis and Optical Properties}, + Url = {http://dx.doi.org/10.1021/jo501565r}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501565r}} + +@article{Mes15, + Abstract = {Abstract A series of novel 1-hydroxycycloalkyl- and cycloalkenylthiophenes (4a--4≿, 4e, 6b, 6d, 6e) and bithiophenes (5a--5e, 7b--7e) were synthesized via Grignard reaction. The conditions control in the Grignard reaction allowed to obtain tertiary alcohols or cycloalkenes selectively. The Vilsmeier--Haack formylation of thiophenes and 2,2′-bithiophenes with alicyclic fragment C4-C5 results formation of unsaturated aldehydes whereas cycloalkenes \{C6\} form 5′-formylbithiophenes as the main isomers. The photophysical properties such as absorption and fluorescence spectra were recorded in different solvents, and relative quantum yields of aldehydes (9a, 9b, 11c--11e) and corresponding carbonitriles (13a, 13b, 15c--15e) were measured. The synthesized compounds showed an intense fluorescence in the 400--520 nm range, moderate quantum yields and large Stokes' shifts values. }, + Author = {Violetta V. Meshkovaya and Alexander V. Yudashkin and Yuri N. Klimochkin}, + Date-Added = {2015-02-16 11:59:45 +0000}, + Date-Modified = {2015-02-16 11:59:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Quantum yield}, + Number = {0}, + Pages = {435--446}, + Title = {Photophysical properties of thiophenes and 2,2′-bithiophenes containing alicyclic moieties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}} + +@article{Che15, + Author = {Cheng, Chi and Gao, Naixun and Yu, Changjiang and Wang, Zhaoyun and Wang, Jun and Hao, Erhong and Wei, Yun and Mu, Xiaolong and Tian, Yanli and Ran, Chongzhao and Jiao, Lijuan}, + Date-Added = {2015-02-16 08:38:29 +0000}, + Date-Modified = {2015-03-10 16:28:36 +0000}, + Doi = {10.1021/ol503379c}, + Eprint = {http://dx.doi.org/10.1021/ol503379c}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {278--281}, + Title = {Diversity-Oriented Facile Access to Highly Fluorescent Membrane-Permeable Benz[c,d]indole N-Heteroarene BF2 Dyes}, + Url = {http://dx.doi.org/10.1021/ol503379c}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol503379c}} + +@article{Guo14, + Author = {Kunpeng Guo and Zhixiang Gao and Jun Cheng and Yang Shao and Xiaoqing Lu and Hua Wang}, + Date-Added = {2015-02-11 18:38:44 +0000}, + Date-Modified = {2015-02-11 18:38:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Solid red emitter}, + Number = {0}, + Pages = {166--171}, + Title = {Linear thiophene-containing Ï€-conjugated aldehydes with aggregation-induced emission for building solid red luminophors}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}} + +@article{Zop13, + Author = {Z{\"o}phel, Lukas and Enkelmann, Volker and M{\"u}llen, Klaus}, + Date-Added = {2015-02-11 15:08:37 +0000}, + Date-Modified = {2015-03-10 16:28:30 +0000}, + Doi = {10.1021/ol303476g}, + Eprint = {http://dx.doi.org/10.1021/ol303476g}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {804--807}, + Title = {Tuning the HOMO--LUMO Gap of Pyrene Effectively via Donor--Acceptor Substitution: Positions 4,5 Versus 9,10}, + Url = {http://dx.doi.org/10.1021/ol303476g}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol303476g}} + +@article{Eha13, + Author = {Ehara, Masahiro and Fukuda, Ryoichi and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-02-10 10:34:40 +0000}, + Date-Modified = {2015-02-10 10:34:51 +0000}, + Doi = {10.1002/jcc.23423}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {charge-transfer, excited states, electron correlation, solvent effect, electron density}, + Number = {29}, + Pages = {2498--2501}, + Title = {Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations}, + Url = {http://dx.doi.org/10.1002/jcc.23423}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23423}} + +@article{Pin10, + Abstract = {Lifetimes of the first electronic excited state (S(1)) of fluorine + and methyl (o-, m-, and p-) substituted phenols and their complexes + with one ammonia molecule have been measured for the 0(0) transition + and for the intermolecular stretching σ(1) levels in complexes using + picosecond pump-probe spectroscopy. Excitation energies to the S(1) + (ππ*) and S(2) (πσ*) states are obtained by quantum chemical calculations + at the MP2 and CC2 level using the aug-cc-pVDZ basis set for the + ground-state and the S(1) optimized geometries. The observed lifetimes + and the energy gaps between the ππ* and πσ* states show a good correlation, + the lifetime being shorter for a smaller energy gap. This propensity + suggests that the major dynamics in the excited state concerns an + excited state hydrogen detachment or transfer (ESHD/T) promoted directly + by a S(1)/S(2) conical intersection, rather than via internal conversion + to the ground-state. A specific shortening of lifetime is found in + the o-fluorophenol-ammonia complex and explained in terms of the + vibronic coupling between the ππ* and πσ* states occurring through + the out-of-plane distortion of the C-F bond.}, + Author = {Pino, G. A. and Oldani, A. N. and Marceca, E. and Fujii, M. and Ishiuchi, S-I. and Miyazaki, M. and Broquier, M. and Dedonder, C. and Jouvet, C.}, + Date-Added = {2015-02-08 17:59:40 +0000}, + Date-Modified = {2015-02-08 17:59:50 +0000}, + Doi = {10.1063/1.3480396}, + Institution = {INFIQC-Dpto. de Fisicoqu{\'\i}mica, Fac. de Cs. Qu{\'\i}micas, Universidad Nacional de C{\'o}rdoba, Ciudad Universitaria, C{\'o}rdoba 5000, Argentina.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {124313}, + Pmid = {20886938}, + Title = {Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ*-πσ* energy gap propensity and ortho-substitution effect.}, + Url = {http://dx.doi.org/10.1063/1.3480396}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3480396}} + +@article{Cor08, + Abstract = {The electronic absorption spectrum of anthracene-9,10-endoperoxide + (APO) has been investigated by means of multiconfigurational multi-state + second order perturbation theory on complete active space self-consistent + field wavefunctions (MS-CASPT2/CASSCF) and two single reference methods: + time-dependent density functional theory (TD-DFT) and coupled cluster + of second order (CC2). After testing several active spaces and basis + sets, a CAS (14,12) active space together with an ANO-S basis set + was found an appropriate choice to describe the vertical singlet + and triplet electronic states of APO. Unfortunately, TD-DFT and CC2 + methods cannot reproduce the MS-CASPT2 and experimental spectrum. + Our MS-CASPT2//CASSCF(14,12)/ANO-S calculations predict a predominant + pi*(OO)sigma*(OO) character for the lowest singlet excited state + S(1) at 3.85 eV. Accordingly, the lowest singlet state of APO should + be responsible for homolysis of the endoperoxide group. The next + two absorbing excited states, experimentally proposed to be responsible + for singlet oxygen production and therefore connected to the biological + interest of APO, have been computed vertically at 4.34 and 4.59 eV + and assigned to pi(CC)pi*(CC) and pi*(OO)pi*(CC) transitions, respectively. + The vertical triplet electronic spectrum follows the singlet vertical + spectrum ordering. The high density of triplet and singlet excited + states of different nature within few eV points to the possibility + of intersystem crossings between potential energy surfaces of different + multiplicity.}, + Author = {Corral, In{\'e}s and Gonz{\'a}lez, Leticia}, + Date-Added = {2015-02-08 17:56:59 +0000}, + Date-Modified = {2015-02-08 17:57:09 +0000}, + Doi = {10.1002/jcc.20949}, + Institution = {Institut f{\"u}r Physikalische Chemie, Friedrich-Schiller-Universit{\"a}t Jena, Helmholtzweg 4, 07743 Jena, Germany.}, + Journal = {J. Comput. Chem.}, + Keywords = {Anthracenes, chemistry; Electrons; Models, Theoretical; Singlet Oxygen; Spectrum Analysis}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {1982--1991}, + Pmid = {18366030}, + Title = {Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra.}, + Url = {http://dx.doi.org/10.1002/jcc.20949}, + Volume = {29}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20949}} + +@article{Mew15, + Author = {Mewes, Jan-Michael and You, Zhi-Qiang and Wormit, Michael and Kriesche, Thomas and Herbert, John Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:19:53 +0000}, + Date-Modified = {2015-06-15 14:20:45 +0000}, + Doi = {10.1021/jp511163y}, + Eprint = {http://dx.doi.org/10.1021/jp511163y}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {5446--5464}, + Title = {Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution}, + Url = {http://dx.doi.org/10.1021/jp511163y}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511163y}} + +@article{Sta09b, + __Markedentry = {[laurent-a:6]}, + Abstract = {Due to the close relation of the polyenyl radicals C(2n+1)H(2n+3) + () and polyene radical cations C(2n)H(2n+2) (+) to the neutral linear + polyenes, one may suspect their excited states to possess substantial + double excitation character, similar to the famous S(1) state of + neutral polyenes and thus to be equally problematic for simple excited + state theories. Using the recently developed unrestricted algebraic-diagrammatic + construction scheme of second order perturbation theory and the equation-of-motion + coupled-cluster method, the vertical excitation energies, their corresponding + oscillator strengths, and the nature of the wave functions of the + lowest excited electronic states of the radicals are calculated and + analyzed in detail. For the polyenyl radicals two one-photon allowed + states are found as D(1) and D(4) states, with two symmetry-forbidden + D(2) and D(3) states in between, while in the polyene radical cations + D(1) and D(2) are allowed and D(3) is forbidden. The order of the + states is conserved with increasing chain length. It is found that + all low-lying excited states exhibit a significant but similar amount + of doubly excited configuration in their wave functions of 15\%-20\%. + Using extrapolation, predictions for the excitation energies of the + five lowest excited states of the polyene radical cations are made + for longer chain lengths.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:24 +0000}, + Doi = {10.1063/1.3246350}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Keywords = {Cations; Electrons; Free Radicals, chemistry; Models, Molecular; Molecular Conformation; Polyenes, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Oct}, + Pages = {144311}, + Pmid = {19831445}, + Title = {Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations.}, + Url = {http://dx.doi.org/10.1063/1.3246350}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3246350}} + +@article{Sta09c, + __Markedentry = {[laurent-a:6]}, + Abstract = {An unrestricted version of the algebraic diagrammatic construction + (ADC) scheme of the polarization propagator in second order perturbation + theory [UADC(2)] is derived via the intermediate state representation. + The accuracy of the extended UADC(2)-x approach is evaluated by comparison + of computed excitation energies of 11 medium-sized radicals with + their corresponding experimental literature values and with excitation + energies computed at equation-of-motion-CCSD (coupled clusters singles + and doubles) level of theory. Overall, our numerical tests show that + UADC(2)-x exhibits an averaged mean deviation in the excitation energies + of only 0.3-0.4 eV compared to experimental gas phase data. It provides + thus an alternative to coupled-cluster based approaches for the calculation + of excited states of medium-sized open-shell molecules.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:14 +0000}, + Doi = {10.1063/1.3048877}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jan}, + Pages = {024104}, + Pmid = {19154016}, + Title = {Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.}, + Url = {http://dx.doi.org/10.1063/1.3048877}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3048877}} + +@article{Ker09, + Author = {Kerkines, Ioannis S. K. and Petsalakis, Ioannis D. and Theodorakopoulos, Giannoula and Klopper, Wim}, + Date-Added = {2015-02-08 11:53:10 +0000}, + Date-Modified = {2015-02-08 11:53:18 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3271347}, + Eid = 224315, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {-}, + Title = {Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3271347}} + +@article{Grz12, + Author = {Grzybowski, Marek and Glodkowska-Mrowka, Eliza and Stoklosa, Tomasz and Gryko, Daniel T.}, + Date-Added = {2015-02-07 06:16:21 +0000}, + Date-Modified = {2015-06-23 06:44:08 +0000}, + Doi = {10.1021/ol300674v}, + Eprint = {http://dx.doi.org/10.1021/ol300674v}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2670-2673}, + Title = {Bright, Color-Tunable Fluorescent Dyes Based on Ï€-Expanded Diketopyrrolopyrroles}, + Url = {http://dx.doi.org/10.1021/ol300674v}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol300674v}} + +@article{Avl06, + Abstract = {3-(1-Naphthyl)perylene was synthesised by a palladium-catalysed cross-coupling reaction of 3-bromoperylene and 1-naphthaleneboronic acid. Oxidative cyclodehydrogenation of 3-(1-naphthyl)perylene selectively afforded terrylene or its isomer{,} benzo[4{,}5]indeno[1{,}2{,}3-cd]perylene. The yield of terrylene{,} an important fluorophore for single molecular spectroscopy{,} was significantly improved in comparison to literature methods. Benzoindenoperylene has an absorption maximum at 508 nm and shows no fluorescence in contrast to terrylene.}, + Author = {Avlasevich, Yuri and Kohl, Christopher and Mullen, Klaus}, + Date-Added = {2015-02-05 11:56:59 +0000}, + Date-Modified = {2015-02-05 11:57:05 +0000}, + Doi = {10.1039/B516264E}, + Issue = {11}, + Journal = {J. Mater. Chem.}, + Pages = {1053-1057}, + Publisher = {The Royal Society of Chemistry}, + Title = {Facile synthesis of terrylene and its isomer benzoindenoperylene}, + Url = {http://dx.doi.org/10.1039/B516264E}, + Volume = {16}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B516264E}} + +@article{Sha13c, + Abstract = {Zethrene{,} a unique polycyclic aromatic hydrocarbon with formally fixed C-C double bonds{,} is predicted to have interesting properties and potential applications as an optical and electronic material. Here we report a novel synthesis of zethrene with improved yield{,} which presumably involves dinaphtho[10]-annulene as an unstable intermediate. With this convenient access to zethrene{,} we used zethrene as a p-type semiconductor in thin film transistors for the first time. It is found that Diels-Alder addition to the bay region of zethrene leads to new derivatives of benzo[pqr]naphtho[8{,}1{,}2-bcd]perylene{,} which behave as n-type organic semiconductors.}, + Author = {Shan, Liang and Liang, Zhixiong and Xu, Xiaomin and Tang, Qin and Miao, Qian}, + Date-Added = {2015-02-05 11:42:27 +0000}, + Date-Modified = {2015-02-05 11:42:36 +0000}, + Doi = {10.1039/C3SC51158H}, + Issue = {8}, + Journal = {Chem. Sci.}, + Pages = {3294-3297}, + Publisher = {The Royal Society of Chemistry}, + Title = {Revisiting zethrene: synthesis{,} reactivity and semiconductor properties}, + Url = {http://dx.doi.org/10.1039/C3SC51158H}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC51158H}} + +@article{Boe07, + Author = {Boens, No{\"e}l and Qin, Wenwu and Basari{\'c}, Nikola and Hofkens, Johan and Ameloot, Marcel and Pouget, Jacques and Lef{\`e}vre, Jean-Pierre and Valeur, Bernard and Gratton, Enrico and vandeVen, Martin and Silva, Norberto D. and Engelborghs, Yves and Willaert, Katrien and Sillen, Alain and Rumbles, Garry and Phillips, David and Visser, Antonie J. W. G. and van Hoek, Arie and Lakowicz, Joseph R. and Malak, Henryk and Gryczynski, Ignacy and Szabo, Arthur G. and Krajcarski, Don T. and Tamai, Naoto and Miura, Atsushi}, + Date-Added = {2015-02-05 10:09:28 +0000}, + Date-Modified = {2015-06-23 06:43:52 +0000}, + Doi = {10.1021/ac062160k}, + Eprint = {http://dx.doi.org/10.1021/ac062160k}, + Journal = {Anal. Chem.}, + Number = {5}, + Pages = {2137-2149}, + Title = {Fluorescence Lifetime Standards for Time and Frequency Domain Fluorescence Spectroscopy}, + Url = {http://dx.doi.org/10.1021/ac062160k}, + Volume = {79}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac062160k}} + +@article{Pet09, + Abstract = {Tetracene (Tc) and rubrene (Rub) are two prototype fluorescent molecules. Both molecules exhibit the same 'fluorescent backbone', but due to the additional phenyl groups, the backbone of Rub is twisted, whereas it is planar for Tc. In agreement with earlier investigations, optical spectroscopy of the respective solutions reveals that the S 0 →S 1 transition in Rub is red-shifted with respect to Tc by ~2000 cm --1 and that Rub exhibits a considerably larger Stokes shift. In order to unravel the physical origin of these differences, we have performed a detailed normal coordinate analysis and frequency calculations using density functional theory (DFT) in conjunction with linear response time-dependent DFT (TD-DFT) energy scan calculations. The calculations yield dimensionless normal coordinate displacements of the excited-state origin that were employed for the calculation of the vibrational finestructure of the absorption and fluorescence spectra of Tc and Rub. The purely theoretical displacements were subsequently refined through fitting to the experimental spectra using the time-dependent theory of electronic spectroscopy. The analysis reveals that the ~2000 cm --1 red shift of the 0--0 vibronic band of Rub relative to Tc is mainly caused by the inductive effect of the phenyl substituents that leads to destabilization of the donor molecular orbital (MO) (the highest occupied molecular orbital (HOMO)). The large Stokes shift of 820 cm --1 observed for Rub is found to originate mainly from unresolved vibrational progressions involving low-frequency modes that are characterized by appreciable displacements in the excited state. The analysis shows that the spectra of Rub are strongly subject to temperature induced broadening, whereas for Tc this is much less significant.}, + Author = {T Petrenko and O Krylova and F Neese and M Sokolowski}, + Date-Added = {2015-02-05 09:57:03 +0000}, + Date-Modified = {2015-02-05 09:57:12 +0000}, + Journal = {New. J. Phys.}, + Number = {1}, + Pages = {015001}, + Title = {Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study}, + Url = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}, + Volume = {11}, + Year = {2009}, + Bdsk-Url-1 = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}} + +@article{Gua14, + Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia}, + Date-Added = {2015-02-04 14:34:05 +0000}, + Date-Modified = {2015-02-04 14:34:17 +0000}, + Doi = {10.1021/ct500723s}, + Eprint = {http://dx.doi.org/10.1021/ct500723s}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5528-5537}, + Title = {Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study}, + Url = {http://dx.doi.org/10.1021/ct500723s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500723s}} + +@article{Cam10, + Author = {Cammi, Roberto and Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2015-02-04 14:33:02 +0000}, + Date-Modified = {2015-02-04 14:35:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3456540}, + Eid = 024104, + Journal = {J. Chem. Phys.}, + Pages = {024104}, + Title = {Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3456540}} + +@article{Fuk11, + Author = {Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi and Cammi, Roberto}, + Date-Added = {2015-02-04 14:32:23 +0000}, + Date-Modified = {2015-02-04 14:36:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3562211}, + Eid = 104109, + Journal = {J. Chem. Phys.}, + Pages = {104109}, + Title = {Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster--configuration interaction method in the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3562211}} + +@article{Nue96, + Author = {N{\"u}esch, F. and Moser, J. E. and Shklover, V. and Gr{\"a}tzel, M.}, + Date-Added = {2015-02-03 15:27:33 +0000}, + Date-Modified = {2015-02-03 15:27:50 +0000}, + Doi = {10.1021/ja953042+}, + Eprint = {http://dx.doi.org/10.1021/ja953042+}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {5420--5431}, + Title = {Merocyanine Aggregation in Mesoporous Networks}, + Url = {http://dx.doi.org/10.1021/ja953042+}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja953042+}} + +@article{Pri15, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Fabrizio, Alberto and Floryan, Leonard and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2015-01-29 08:48:48 +0000}, + Date-Modified = {2015-01-29 08:48:57 +0000}, + Doi = {10.1021/jz5022087}, + Eprint = {http://dx.doi.org/10.1021/jz5022087}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {13-21}, + Title = {Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds}, + Url = {http://dx.doi.org/10.1021/jz5022087}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz5022087}} + +@article{Chi14d, + Abstract = {We compare the solvatochromic shifts measured experimentally and obtained theoretically for the emission of several substitued fluorophores (indole{,} benzofurazan{,} naphthalimide...). Our theoretical protocol relies on time-dependent density functional theory and uses several variations of the polarisable continuum model. In particular{,} we compare the merits of the linear-response and the corrected linear response approaches{,} the latter being used for both energetic and structural calculations. It turns out that performing fully-consistent corrected linear response calculations yields the smallest mean signed and absolute errors for the solvatochromic shifts{,} although optimizing the excited-state structures at the linear-response level only induces limited increase of the average deviations. In contrast{,} for auxochromic effects{,} the average errors provided by the two solvation models are very similar.}, + Author = {Chibani, Siwar and Budzak, Simon and Medved{'}, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2015-01-23 13:59:51 +0000}, + Date-Modified = {2015-01-23 13:59:56 +0000}, + Doi = {10.1039/C4CP03919J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26024-26029}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full cLR-PCM calculations of the solvatochromic effects on emission energies}, + Url = {http://dx.doi.org/10.1039/C4CP03919J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03919J}} + +@article{Car14, + Abstract = {Abstract In this work, we present an efficient approximation to compute excitation energies in solution when coupled cluster (CC) methods are combined with a polarizable solvation model. Two formalisms exist to compute excited state energies with polarizable solvation models: state-specific (SS) and linear-response (LR). The former more accurately describes the solute--solvent polarization in the excited state, but is computationally intensive. The \{LR\} formalism is efficient, but lacks proper relaxation effects. An approximate method, called corrected-LR (cLR), was originally formulated in the context of time-dependent density functional theory and the polarizable continuum model of solvation (PCM), and was shown to be able to recover most of the relaxation contributions of the \{SS\} formalism at a cost similar to LR. We have expanded the cLR idea to \{CC\} theory, and introduced an extra approximation that further reduces the computational effort with negligible loss of accuracy. The test cases reported in this contribution clearly show that the cLR-CC-PCM method is able to estimate transition energies in very close agreement with the \{SS\} formalism at a cost that is similar (in fact, slightly smaller) than the \{LR\} formalism. The average SS--LR difference is of the order of 0.10--0.20 eV for nonequilibrium calculations, and 0.30--0.55 eV for equilibrium calculations. The SS--cLR average difference is, on the other hand, 0.01--0.02 eV for nonequilibrium calculations, and 0.05--0.15 eV for equilibrium calculations. Therefore, the cLR approach is a promising alternative for computing excited state energies in solution with computationally intensive \{CC\} methods. }, + Author = {Marco Caricato}, + Date-Added = {2015-01-23 13:08:06 +0000}, + Date-Modified = {2015-01-23 14:59:06 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Solution}, + Pages = {99--105}, + Title = {A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}} + +@article{Lun13, + Author = {Lunkenheimer, Bernd and K{\"o}hn, Andreas}, + Date-Added = {2015-01-23 12:58:59 +0000}, + Date-Modified = {2015-01-23 12:59:09 +0000}, + Doi = {10.1021/ct300763v}, + Eprint = {http://dx.doi.org/10.1021/ct300763v}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {977-994}, + Title = {Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)}, + Url = {http://dx.doi.org/10.1021/ct300763v}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300763v}} + +@article{Car12b, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:53:21 +0000}, + Date-Modified = {2015-01-23 12:53:29 +0000}, + Doi = {10.1021/ct300382a}, + Eprint = {http://dx.doi.org/10.1021/ct300382a}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5081-5091}, + Title = {Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method}, + Url = {http://dx.doi.org/10.1021/ct300382a}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300382a}} + +@article{Car12, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:52:47 +0000}, + Date-Modified = {2015-01-23 12:52:57 +0000}, + Doi = {10.1021/ct3006997}, + Eprint = {http://dx.doi.org/10.1021/ct3006997}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4494-4502}, + Title = {Absorption and Emission Spectra of Solvated Molecules with the EOM--CCSD--PCM Method}, + Url = {http://dx.doi.org/10.1021/ct3006997}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3006997}} + +@article{Aut07b, + Author = {Autschbach, Jochen}, + Date-Added = {2015-01-22 14:13:54 +0000}, + Date-Modified = {2015-01-22 14:14:12 +0000}, + Doi = {10.1021/ed084p1840}, + Eprint = {http://dx.doi.org/10.1021/ed084p1840}, + Journal = {J. Chem. Educ.}, + Number = {11}, + Pages = {1840}, + Title = {Why the Particle-in-a-Box Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes}, + Url = {http://dx.doi.org/10.1021/ed084p1840}, + Volume = {84}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed084p1840}} + +@misc{Turbomole, + Date-Added = {2015-01-20 14:25:55 +0000}, + Date-Modified = {2020-01-08 08:42:17 +0100}, + Title = {TURBOMOLE V7.3 2018, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from {\tt http://www.turbomole.com} (accessed 13 June 2016).}} + +@article{Hub14, + Abstract = {Thermodynamic and kinetic aspects of excited state intramolecular proton transfer (ESIPT) are investigated in 11 chromophores harboring an intramolecular N-HN hydrogen bond [pyridyl pyrazole{,} pyridyl pyrrole{,} azaindole{,} pyridyl indole{,} pyrroloquinoline{,} and an analogue of the Blue Fluorescent Protein (BFP) chromophore] with the help of quantum mechanical calculations. For pyridyl pyrazoles{,} simulated spectra are used to help the interpretation of experimental ones and the effects of several substituents are investigated. Then it is shown that Time-Dependent Density Functional Theory fails to satisfactorily describe the energetic aspects of ESIPT for the BFP chromophore analogue. Equation-of-Motion Coupled Cluster theory is thus used to reach accurate insights for this challenging case.}, + Author = {Hubin, Pierre O. and Laurent, Adele D. and Vercauteren, Daniel P. and Jacquemin, Denis}, + Date-Added = {2015-01-20 12:49:29 +0000}, + Date-Modified = {2015-01-20 12:49:32 +0000}, + Doi = {10.1039/C4CP03223C}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {25288-25295}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of ESIPT in a panel of chromophores presenting N-HN intramolecular hydrogen bonds}, + Url = {http://dx.doi.org/10.1039/C4CP03223C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03223C}} + +@article{Cha14c, + Abstract = {In this work{,} we illustrate how Time-Dependent Density Functional Theory (TD-DFT){,} that has become an everyday black-box tool for assessing the nature of electronic excited states{,} can be used to reach an accurate and thorough analysis of experimental optical spectra for a series of organic molecules recently proposed as building blocks for organic electronic devices. The results that yield insights regarding band shapes and extinction coefficients are shown to provide more relevant information than that obtained by the popular vertical approximation. Cases with several overlapping vibronic bands are also discussed. For the vast majority of treated molecules (10 out of 11) the agreement between the theoretical and experimental 0-0 energies and band topologies are really excellent{,} paving the way towards more refined theoretical designs of new organic electronic chromophores.}, + Author = {Charaf-Eddin, Azzam and Cauchy, Thomas and Felpin, Francois-Xavier and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:59:19 +0000}, + Date-Modified = {2015-01-20 09:59:22 +0000}, + Doi = {10.1039/C4RA10731D}, + Issue = {98}, + Journal = {RSC Adv.}, + Pages = {55466-55472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vibronic spectra of organic electronic chromophores}, + Url = {http://dx.doi.org/10.1039/C4RA10731D}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10731D}} + +@article{Chi15a, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:00:10 +0000}, + Date-Modified = {2018-06-14 10:20:36 +0000}, + Doi = {10.1021/jp509700c}, + Eprint = {http://dx.doi.org/10.1021/jp509700c}, + Journal = {J. Phys. Chem. A}, + Pages = {5417--5425}, + Title = {Excited States of Ladder-Type Ï€-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach}, + Url = {http://dx.doi.org/10.1021/jp509700c}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp509700c}} + +@article{Bic12, + Author = {Biczysko, Malgorzata and Bloino, Julien and Brancato, Giuseppe and Cacelli, Ivo and Cappelli, Chiara and Ferretti, Alessandro and Lami, Alessandro and Monti, Susanna and Pedone, Alfonso and Prampolini, Giacomo and Puzzarini, Cristina and Santoro, Fabrizio and Trani, Fabio and Villani, Giovanni}, + Date-Added = {2015-01-19 14:34:12 +0000}, + Date-Modified = {2015-01-19 14:34:12 +0000}, + Doi = {10.1007/s00214-012-1201-3}, + Eid = {1201}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Computational spectroscopy; Integrated approaches; QM/MM/PCM; DFT; Post-Hartree--Fock; CCSD(T); Composite schemes; Hybrid models; Molecular dynamics; Force fields; Time-independent approaches; Time-dependent approaches; Solvent effects; Vertical excitation energies; Electronic spectra; Spectra line-shape; Vibronic transitions; UV--vis; Resonance Raman; Vibrational spectra; IR intensities; Anharmonicity}, + Language = {English}, + Number = {4}, + Publisher = {Springer-Verlag}, + Title = {Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case}, + Url = {http://dx.doi.org/10.1007/s00214-012-1201-3}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-012-1201-3}} + +@article{Bar14b, + Author = {Barnes, Lo{\"\i}c and Abdul-Al, Saleh and Allouche, Abdul-Rahman}, + Date-Added = {2015-01-11 16:07:20 +0000}, + Date-Modified = {2015-01-11 16:07:32 +0000}, + Doi = {10.1021/jp5078032}, + Eprint = {http://dx.doi.org/10.1021/jp5078032}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25350349}, + Number = {46}, + Pages = {11033--11046}, + Title = {TDDFT Assessment of Functionals for Optical 0--0 Transitions in Small Radicals}, + Url = {http://dx.doi.org/10.1021/jp5078032}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5078032}} + +@article{Moo14, + Author = {Moore, Barry and Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen and Jacquemin, Denis}, + Date-Added = {2015-01-11 16:00:09 +0000}, + Date-Modified = {2015-01-11 16:00:21 +0000}, + Doi = {10.1021/ct500712w}, + Eprint = {http://dx.doi.org/10.1021/ct500712w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4599-4608}, + Title = {Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals}, + Url = {http://dx.doi.org/10.1021/ct500712w}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500712w}} + +@article{Mic10, + Author = {Michalski, R. and Sikora, A. and Adamus, J. and Marcinek, A.}, + Date-Added = {2015-01-10 16:18:09 +0000}, + Date-Modified = {2015-01-10 16:18:20 +0000}, + Doi = {10.1021/jp9096343}, + Eprint = {http://dx.doi.org/10.1021/jp9096343}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19916511}, + Number = {2}, + Pages = {861--866}, + Title = {Dihalide and Pseudohalide Radical Anions as Oxidizing Agents in Nonaqueous Solvents}, + Url = {http://dx.doi.org/10.1021/jp9096343}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9096343}} + +@article{Sha78, + Author = {Shaw, A. W. and Vosper, A.J.}, + Date-Added = {2015-01-10 12:08:54 +0000}, + Date-Modified = {2015-01-10 12:10:01 +0000}, + Journal = {Dalton Trans.}, + Pages = {961--964}, + Title = {Dinitrogen Trioxide. Part X1.l The Electronic Spectrum of Dinitrogen Trioxide}, + Year = {1972}} + +@article{Nie80b, + Author = {Nielsen, Egon S. and Jorgensen, Poul and Oddershede, Jens}, + Date-Added = {2015-01-08 10:21:17 +0000}, + Date-Modified = {2018-03-21 10:11:01 +0000}, + Doi = {http://dx.doi.org/10.1063/1.440119}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6238--6246}, + Title = {Transition Moments and Dynamic Polarizabilities in a Second Order Polarization Propagator Approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440119}} + +@article{Sha15, + Author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\'s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and DiStasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas-C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`e}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"u}ck, David and Su, Yu-Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi-Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and Aspuru-Guzik, Al{\'a}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng-Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao-Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and Van Voorhis, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and Head-Gordon, Martin}, + Date-Added = {2015-01-08 10:18:14 +0000}, + Date-Modified = {2016-05-27 07:32:53 +0000}, + Doi = {10.1080/00268976.2014.952696}, + Eprint = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Journal = {Mol. Phys.}, + Pages = {184-215}, + Title = {Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package}, + Url = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.952696}} + +@article{Kry13, + Author = {Krylov, Anna I. and Gill, Peter M.W.}, + Date-Added = {2015-01-08 10:17:15 +0000}, + Date-Modified = {2020-03-09 13:13:23 +0100}, + Doi = {10.1002/wcms.1122}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {317--326}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Q-Chem: an Engine for Innovation}, + Url = {http://dx.doi.org/10.1002/wcms.1122}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1122}} + +@article{Maj14, + Author = {Majumdar, P. and Yuan, X. and Li, S. and Le Guennic, B. and Ma, J. and Zhang, C. and Jacquemin, D. and Zhao, J.}, + Comment = {P}, + Date-Added = {2014-12-11 17:13:09 +0000}, + Date-Modified = {2014-12-11 17:13:13 +0000}, + Doi = {10.1039/C4TB00284A}, + File = {:Users/boris/bibliography/leguennic/leguennic_2014h.pdf:PDF}, + Journal = {J. Mater. Chem. B}, + Keywords = {Iridium, Bodipy, NIR, Luminescence}, + Owner = {bleguenn}, + Pages = {2838-2854}, + Timestamp = {2014.02.20}, + Title = {Cyclometalated Ir(III) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials}, + Volume = {2}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TB00284A}} + +@article{Wur08, + Author = {W\"urthner, F. and Archetti, G. and Schmidt, R. and Kuball, H.-G.}, + Date-Added = {2014-12-10 07:28:05 +0000}, + Date-Modified = {2014-12-10 07:28:14 +0000}, + Doi = {10.1002/anie.200800279}, + File = {:Users/boris/bibliography/cyanine/wurthner_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {4529-4532}, + Timestamp = {2014.12.09}, + Title = {Solvent Effect on Color, Band Shape, and Charge-Density Distribution for Merocyanine Dyes Close to the Cyanine Limit}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800279}} + +@article{Dah71, + Author = {D\"ahne, S. and Radeglia, R.}, + Date-Added = {2014-12-10 07:27:13 +0000}, + Date-Modified = {2014-12-10 07:27:28 +0000}, + File = {:Users/boris/bibliography/cyanine/dahne_1971a.pdf:PDF}, + Journal = {Tetrahedron}, + Keywords = {Cyanine, Polymethine}, + Owner = {bleguenn}, + Pages = {3673-3693}, + Timestamp = {2014.12.09}, + Title = {Revision der Lewis-Calvin-Regel zur Charakterisierung Vinyloger Polyen- und Polymethin{\"a}hnlicher Verbindungen}, + Volume = {27}, + Year = {1971}} + +@article{Ter10, + Author = {Terenziani, Francesca and Przhonska, Olga V. and Webster, Scott and Padilha, Lazaro A. and Slominsky, Yuriy L. and Davydenko, Iryna G. and Gerasov, Andriy O. and Kovtun, Yuriy P. and Shandura, Mykola P. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W. and Painelli, Anna}, + Date-Added = {2014-12-05 10:50:49 +0000}, + Date-Modified = {2014-12-05 10:50:58 +0000}, + Doi = {10.1021/jz100430x}, + Eprint = {http://dx.doi.org/10.1021/jz100430x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {12}, + Pages = {1800-1804}, + Title = {Essential-State Model for Polymethine Dyes: Symmetry Breaking and Optical Spectra}, + Url = {http://dx.doi.org/10.1021/jz100430x}, + Volume = {1}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz100430x}} + +@article{Hu13b, + Abstract = {Polymethine dyes (PDs) with absorption bands in the near-infrared region undergo symmetry breaking in polar solvents. To investigate how symmetry breaking affects nonlinear optical responses of PDs{,} an extensive and challenging experimental characterization of a cationic 2-azaazulene polymethine dye{,} including linear absorption{,} fluorescence{,} two-photon absorption and excited-state absorption{,} has been performed in two solvents with different polarity. Based on this extensive set of experimental data{,} a three-electronic-state model{,} accounting for the coupling of electronic degrees of freedom to molecular vibrations and polar solvation{,} has been reliably parameterized and validated for this dye{,} fully rationalizing optical spectra in terms of spectral position{,} intensities and bandshapes. In low-polarity solvents where the dye is mainly in its symmetric form{,} a nominally forbidden two-photon absorption band is observed{,} due to a vibronic activation mechanism. Inhomogeneous broadening plays a major role in polar solvents: absorption spectra represent the weighted sum of contributions from states with a variable amount of symmetry breaking{,} leading to a complex evolution of linear and nonlinear optical spectra with solvent polarity. In more polar solvents{,} the dominant role of the asymmetric form leads to the activation of two-photon absorption as a result of the symmetry lowering. The subtle interplay between the two mechanisms for two-photon absorption activation{,} vibronic coupling and polar solvation{,} can be fully accounted for within the proposed microscopic model allowing a detailed interpretation of the optical spectra of PDs.}, + Author = {Hu, Honghua and Przhonska, Olga V. and Terenziani, Francesca and Painelli, Anna and Fishman, Dmitry and Ensley, Trenton R. and Reichert, Matthew and Webster, Scott and Bricks, Julia L. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2014-12-05 10:41:58 +0000}, + Date-Modified = {2014-12-05 10:42:09 +0000}, + Doi = {10.1039/C3CP50811K}, + Issue = {20}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7666-7678}, + Publisher = {The Royal Society of Chemistry}, + Title = {Two-photon absorption spectra of a near-infrared 2-azaazulene polymethine dye: solvation and ground-state symmetry breaking}, + Url = {http://dx.doi.org/10.1039/C3CP50811K}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50811K}} + +@article{Tol97, + Author = {Tolbert, Laren M. and Zhao, Xiaodong}, + Date-Added = {2014-12-05 10:40:57 +0000}, + Date-Modified = {2014-12-05 10:41:05 +0000}, + Doi = {10.1021/ja9626953}, + Eprint = {http://dx.doi.org/10.1021/ja9626953}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {3253-3258}, + Title = {Beyond the Cyanine Limit:  Peierls Distortion and Symmetry Collapse in a Polymethine Dye}, + Url = {http://dx.doi.org/10.1021/ja9626953}, + Volume = {119}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja9626953}} + +@article{Hu13, + Author = {Hu, Chong and Sun, Wen and Cao, Jianfang and Gao, Pan and Wang, Jingyun and Fan, Jiangli and Song, Fengling and Sun, Shiguo and Peng, Xiaojun}, + Date-Added = {2014-12-05 10:40:03 +0000}, + Date-Modified = {2014-12-10 07:41:50 +0000}, + Doi = {10.1021/ol401838p}, + Eprint = {http://dx.doi.org/10.1021/ol401838p}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {4022-4025}, + Title = {A Ratiometric Near-Infrared Fluorescent Probe for Hydrazine and Its in Vivo Applications}, + Url = {http://dx.doi.org/10.1021/ol401838p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401838p}} + +@article{Wan13d, + Abstract = {We describe the design and synthesis of a cyanine-based near-infrared ratiometric fluorescent probe{,} HS-Cy{,} for H2S detection{,} which features rapid response{,} high sensitivity{,} and mitochondria targeting. After a rapid quenching at 780 nm by initial nucleophilic addition on the aldehyde group{,} HS-Cy experienced a polymethine [small pi]-electron conjugation modulation triggered by a second nucleophilic addition on the ester{,} releasing the cyanine fluorophore which underwent tautomerism from enol form to ketone form. Therefore{,} gradual emergence of a new peak at 625 nm was observed{,} constructing a ratiometric signal for H2S with a detection limit of 5.0-10 nM{,} which is the most sensitive among the reported H2S-sensing fluorescent probes. HS-Cy was proven to selectively locate into mitochondria with faster trapping kinetics towards H2S. Based on this{,} the endogenously generated H2S in human A549 cells was ratiometrically detected and imaged by HS-Cy.}, + Author = {Wang, Xu and Sun, Juan and Zhang, Weihong and Ma, Xiaoxu and Lv, Jianzheng and Tang, Bo}, + Date-Added = {2014-12-05 10:38:51 +0000}, + Date-Modified = {2014-12-05 10:39:08 +0000}, + Doi = {10.1039/C3SC50369K}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {2551-2556}, + Publisher = {The Royal Society of Chemistry}, + Title = {A near-infrared ratiometric fluorescent probe for rapid and highly sensitive imaging of endogenous hydrogen sulfide in living cells}, + Url = {http://dx.doi.org/10.1039/C3SC50369K}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC50369K}} + +@article{Bel12b, + Abstract = {Spectroscopic properties{,} two-photon absorption (TPA) and excited state absorption (ESA){,} of two organic cyanine dyes and of a ruthenium based organometallic cyanine are compared in order to rationalize their similar ns-optical power limiting (OPL) efficiency in the telecommunication wavelength range. The TPA contribution to the ns-OPL behavior is higher for both organic cyanines{,} while the main process is a TPA-induced ESA in the case of the organometallic system{,} in which the ruthenium induces a broadening of the NIR-ESA band and resulting in a strong spectral overlap between TPA and ESA spectra.}, + Author = {Bellier, Quentin and Makarov, Nikolay S. and Bouit, Pierre-Antoine and Rigaut, Stephane and Kamada, Kenji and Feneyrou, Patrick and Berginc, Gerard and Maury, Olivier and Perry, Joseph W. and Andraud, Chantal}, + Date-Added = {2014-12-05 10:37:44 +0000}, + Date-Modified = {2014-12-05 10:37:49 +0000}, + Doi = {10.1039/C2CP40779E}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15299-15307}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths}, + Url = {http://dx.doi.org/10.1039/C2CP40779E}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP40779E}} + +@article{Hal10, + Abstract = {All-optical switching applications require materials with large third-order nonlinearities and low nonlinear optical losses. We present a design approach that involves enhancing the real part of the third-order polarizability (γ) of cyanine-like molecules through incorporation of polarizable chalcogen atoms into terminal groups, while controlling the molecular length to obtain favorable one- and two-photon absorption resonances that lead to suitably low optical loss and appreciable dispersion enhancement of the real part of γ. We implemented this strategy in a soluble bis(selenopyrylium) heptamethine dye that exhibits a real part of γ that is exceptionally large throughout the wavelength range used for telecommunications, and an imaginary part of γ, a measure of nonlinear loss, that is smaller by two orders of magnitude. This combination is critical in enabling low-power, high-contrast optical switching.}, + Author = {Hales, Joel M. and Matichak, Jonathan and Barlow, Stephen and Ohira, Shino and Yesudas, Kada and Br{\'e}das, Jean-Luc and Perry, Joseph W. and Marder, Seth R.}, + Date-Added = {2014-12-05 10:37:09 +0000}, + Date-Modified = {2014-12-05 10:37:12 +0000}, + Doi = {10.1126/science.1185117}, + Eprint = {http://www.sciencemag.org/content/327/5972/1485.full.pdf}, + Journal = {Science}, + Number = {5972}, + Pages = {1485-1488}, + Title = {Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit}, + Url = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Volume = {327}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1185117}} + +@article{qchem2006, + Author = {Y. Shao and L. Fusti-Molnar and Y. Jung and J. Kussmann and C. Ochsenfeld and S. Brown and A. T. B. Gilbert and L. V. Slipchenko and S. V. Levchenko and D. P. O'Neill and R. A. Distasio Jr and R. C. Lochan and T. Wang and G.J.O. Beran and N.A. Besley and J.M. Herbert and C.Y. Lin and T. {Van Voorhis} and S.H. Chien and A. Sodt and R.P. Steele and V.A. Rassolov and P. Maslen and P.P. Korambath and R.D. Adamson and B. Austin and J. Baker and E.F.C. Bird and H. Daschel and R.J. Doerksen and A. Dreuw and B.D. Dunietz and A.D. Dutoi and T.R. Furlani and S.R. Gwaltney and A. Heyden and S. Hirata and C.-P. Hsu and G.S. Kedziora and R.Z. Khalliulin and P. Klunziger and A.M. Lee and W.Z. Liang and I. Lotan and N. Nair and B. Peters and E.I. Proynov and P.A. Pieniazek and Y.M. Rhee and J. Ritchie and E. Rosta and C.D. Sherrill and A.C. Simmonett and J.E. Subotnik and H.L. {Woodcock III} and W. Zhang and A.T. Bell and A.K. Chakraborty and D.M. Chipman and F.J. Keil and A. Warshel and W.J. Hehre and H.F. {Schaefer III} and J. Kong and A.I. Krylov and P.M.W. Gill and M. Head-Gordon}, + Date-Added = {2014-11-25 13:36:05 +0000}, + Date-Modified = {2014-11-25 13:36:05 +0000}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {chibani-s}, + Pages = {3172-3191}, + Timestamp = {2014.06.24}, + Title = {Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package}, + Volume = {8}, + Year = {2006}} + +@article{Li14b, + Author = {Li, Hao and Nieman, Reed and Aquino, Ad{\'e}lia J. A. and Lischka, Hans and Tretiak, Sergei}, + Date-Added = {2014-11-25 13:14:20 +0000}, + Date-Modified = {2014-11-25 13:14:37 +0000}, + Doi = {10.1021/ct500072f}, + Eprint = {http://dx.doi.org/10.1021/ct500072f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3280-3289}, + Title = {Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes}, + Url = {http://dx.doi.org/10.1021/ct500072f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500072f}} + +@article{Dae14, + Abstract = {Abstract The excited-state dynamics simulations of 2-(2′-hydroxyphenyl)benzoxazole (HBO) and hydrated \{HBO\} were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular \{PT\} through hydrogen-bonded network occur. \{PT\} time of free \{HBO\} is ultrafast at 28 fs, whereas, the \{PT\} time of HBO(H2O) takes longer with time range of 43--193 fs depending on the initial structure. The slow \{PT\} process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. }, + Author = {Rathawat Daengngern and Nawee Kungwan}, + Date-Added = {2014-11-25 13:14:03 +0000}, + Date-Modified = {2015-12-04 13:29:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {147--154}, + Title = {Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Volume = {609}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}} + +@article{Chr95, + Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. }, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2014-11-25 13:04:51 +0000}, + Date-Modified = {2017-01-18 03:07:25 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {409--418}, + Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Volume = {243}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + +@article{Hat00, + Author = {H\"attig, C. and Weigend, F.}, + Date-Added = {2014-11-25 12:58:59 +0000}, + Date-Modified = {2017-04-26 13:09:53 +0000}, + Journal = Jcp, + Pages = {5154--5161}, + Title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation}, + Volume = 113, + Year = 2000} + +@article{Kra13, + Author = {Krauter, Caroline M. and Pernpointner, Markus and Dreuw, Andreas}, + Date-Added = {2014-11-24 15:23:39 +0000}, + Date-Modified = {2019-05-08 07:24:50 +0200}, + Doi = {http://dx.doi.org/10.1063/1.4776675}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044107}, + Title = {Application of the Scaled-Opposite-Spin Approximation to Algebraic Diagrammatic Construction Schemes of Second Order}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4776675}} + +@article{Rhe07, + Abstract = { Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state analogues of ground state scaled second-order M{\o}ller--Plesset (MP2) methods. The first approach employs two parameters to scale the two spin components of the direct term of CIS(D), starting from the two-parameter spin-component scaled (SCS) MP2 ground state, and is termed SCS--CIS(D). An efficient resolution-of-the-identity (RI) implementation of this approach is described. The second approach employs a single parameter to scale only the opposite-spin direct term of CIS(D), starting from the one-parameter scaled opposite-spin (SOS) MP2 ground state, and is called SOS--CIS(D). By utilizing auxiliary basis expansions and a Laplace transform, a fourth-order algorithm for SOS--CIS(D) is described and implemented. The parameters that describe SCS--CIS(D) and SOS--CIS(D) are optimized based on a training set that includes valence excitations of various organic molecules and Rydberg transitions of water and ammonia, and they significantly improve upon CIS(D) itself. The accuracy of the two methods is found to be comparable. This arises from a strong correlation between the same-spin and the opposite-spin portions of the excitation energy terms. The methods are successfully applied to the zincbacteriochlorin--bacteriochlorin charge-transfer transition, for which time-dependent density functional theory, with presently available exchange-correlation functionals, is known to fail. The methods are also successfully applied to describe various electronic transitions outside of the training set. The efficiency of the SOS--CIS(D) and the auxiliary basis implementation of CIS(D) and SCS--CIS(D) are confirmed with a series of timing tests. }, + Author = {Rhee, Young Min and Head-Gordon, Martin}, + Date-Added = {2014-11-24 15:19:48 +0000}, + Date-Modified = {2016-05-27 07:33:20 +0000}, + Doi = {10.1021/jp068409j}, + Eprint = {http://dx.doi.org/10.1021/jp068409j}, + Journal = {J. Phys. Chem. A}, + Pages = {5314-5326}, + Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods}, + Url = {http://dx.doi.org/10.1021/jp068409j}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}} + +@article{Hea99, + Author = {Head-Gordon, Martin and Oumi, Manabu and Maurice, David}, + Date-Added = {2014-11-24 15:17:13 +0000}, + Date-Modified = {2018-04-14 11:13:37 +0000}, + Doi = {10.1080/00268979909482996}, + Eprint = {http://dx.doi.org/10.1080/00268979909482996}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {593-602}, + Title = {Quasidegenerate Second-Order Perturbation Corrections to Single-Excitation Configuration Interaction}, + Url = {http://dx.doi.org/10.1080/00268979909482996}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268979909482996}} + +@article{Fil14, + Author = {Filatov, Michael and Huix-Rotllant, Miquel}, + Date-Added = {2014-11-10 17:47:15 +0000}, + Date-Modified = {2014-11-10 18:05:39 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4887087}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024112}, + Title = {Assessment of Density Functional Theory Based $\Delta$SCF and Linear Response Methods for Longest Wavelength Excited States of Extended $\Pi$-Conjugated Molecular Systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4887087}} + +@article{Bou14c, + Author = {Boulanger, Paul and Chibani, Siwar and Le Guennic, Boris and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2014-11-07 14:43:37 +0000}, + Date-Modified = {2014-11-07 14:43:53 +0000}, + Doi = {10.1021/ct500552e}, + Eprint = {http://dx.doi.org/10.1021/ct500552e}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4548-4556}, + Title = {Combining the Bethe--Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples}, + Url = {http://dx.doi.org/10.1021/ct500552e}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500552e}} + +@article{Cha14b, + Abstract = {We have investigated with first principle approaches the optical signatures of derivatives combining a BODIPY core and cyanine-like side chains. More precisely{,} we computed the 0-0 energies with a Time-Dependent Density Functional Theory (TD-DFT) procedure systematically including both vibrational and continuum solvent effects. However{,} despite its refinement{,} this protocol yields large deviations compared to experimental references. For this reason{,} we turned towards a mixed protocol where the potential energy surfaces of both the ground and the first electronically excited states are evaluated with TD-DFT whereas the vertical transition energies (both absorption and emission) are determined with the CIS(D)/SOS-CIS(D) approaches{,} that include a perturbative correction for the double excitations. The pros and cons of such a mixed method are discussed in the framework of these challenging dyes.}, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-11-07 09:41:50 +0000}, + Date-Modified = {2014-11-07 09:42:52 +0000}, + Doi = {10.1039/C4RA09494H}, + Issue = {90}, + Journal = {RSC Adv.}, + Pages = {49449-49456}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-States of BODIPY-Cyanines: Ultimate TD-DFT Challenges?}, + Url = {http://dx.doi.org/10.1039/C4RA09494H}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA09494H}} + +@article{Val14, + Abstract = {Abstract The electronic excited states of \{BF2\} dipyrromethene (2BrDPM, DPMI, DPMII, \{PM567\} and 4PhDPM) complexes were investigated using the extended multi-configuration quasi-degenerate at the second order of perturbation theory (XMCQDPT2) and the second-order approximate coupled-cluster (CC2) methods. The excitation energies calculated by \{CC2\} are significantly overestimated by 0.42--0.59 eV because of the substantial contributions of double excitation levels to excited states (>10%). However, the calculated \{XMCQDPT2\} excitation energies agree well with experimental ones within the accuracy 0.11--0.20 eV. The very low lasing efficiency (7.8--8.4%) of 4PhDPM compound was explained by the T1 â†’ T4 and T1 â†’ T5 reabsorptions at \{XMCQDPT2\} level of theory. The molecular photonics of pyrromethenes are studied using a combination of the first-principle and semi-empirical calculations. The main mechanism for the deactivation of the energy of the first singlet excited electronic state is the radiative electronic transition for DPMI, DPMII, \{PM567\} and 4PhDPM compounds. Also, the main mechanism for the quenching of fluorescence in considered complexes (except \{DPMII\} compound) is the internal conversion. The processes of the internal conversion and intersystem crossing compete with each other in \{DPMII\} compound. The measured and calculated fluorescence quantum yields agree well for all considered molecules. }, + Author = {R.R. Valiev and A.N. Sinelnikov and Y.V. Aksenova and R.T. Kuznetsova and M.B. Berezin and A.S. Semeikin and V.N. Cherepanov}, + Date-Added = {2014-11-06 09:05:45 +0000}, + Date-Modified = {2019-07-15 14:10:49 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.042}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {Quantum yields}, + Number = {0}, + Pages = {323 - 329}, + Title = {The Computational and Experimental Investigations of Photophysical and Spectroscopic Properties of BF2 Dipyrromethene Complexes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Volume = {117}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.042}} + +@misc{zzz-clr-6, + Date-Added = {2014-09-25 09:03:58 +0000}, + Date-Modified = {2014-09-25 09:03:58 +0000}, + Note = {Note that for the 5-Br-{\bfseries I}, the LR-PCM-TD-PBE0 frequency calculations returns a weak imaginary frequency for the planar ($C_s$) structure. As i) the gas phase calculations yield a proper $C_s$ minimum; ii) LR-PCM-TD-DFT geometry optimisations starting with a twisted ($C_1$) structure failed to converged (spurious excited-states), we have sticked to the $C_s$ structure for that compound.}} + +@misc{zzz-clr-5, + Date-Added = {2014-09-24 16:30:44 +0000}, + Date-Modified = {2014-09-24 16:30:44 +0000}, + Note = {We use the usual transition energies//geometry notation throughout.}} + +@article{Alb14, + Author = {Alberto, Marta E. and De Simone, Bruna C. and Mazzone, Gloria and Quartarolo, Angelo D. and Russo, Nino}, + Date-Added = {2014-09-24 14:23:57 +0000}, + Date-Modified = {2016-12-08 10:07:34 +0000}, + Doi = {10.1021/ct500426h}, + Eprint = {http://dx.doi.org/10.1021/ct500426h}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4006-4013}, + Title = {Theoretical Determination of Electronic Spectra and Intersystem Spin--Orbit Coupling: The Case of Isoindole-BODIPY Dyes}, + Url = {http://dx.doi.org/10.1021/ct500426h}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500426h}} + +@article{Nak14, + Author = {Nakanishi, Kentaro and Sasamori, Takahiro and Kuramochi, Kouji and Tokitoh, Norihiro and Kawabata, Takeo and Tsubaki, Kazunori}, + Date-Added = {2014-09-11 13:26:13 +0000}, + Date-Modified = {2015-03-10 16:28:16 +0000}, + Doi = {10.1021/jo500085a}, + Eprint = {http://dx.doi.org/10.1021/jo500085a}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2625-2631}, + Title = {Synthesis and Properties of Butterfly-Shaped Expanded Naphthofuran Derivatives}, + Url = {http://dx.doi.org/10.1021/jo500085a}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo500085a}} + +@article{Roy14, + Abstract = {The design{,} synthesis and fluoride sensing ability of a 7-nitro-2{,}1{,}3-benzoxadiazole (NBD) based chemodosimeter is reported. Theoretical calculations were used to design a more applicable off-on response{,} by choosing NBD as the accurate fluorophore. Reaction of the NBD-probe with 300 equivalents of tetrabutyl ammonium fluoride (TBAF) exhibited a response time of 80 minutes and the reaction was selective to F- and sensing of the ion was marked by a 110-fold enhancement of green fluorescence. The off-on fluorescence characteristics of the probe enabled its application in live-cell imaging of intracellular F- ions.}, + Author = {Roy, Arundhati and Datar, Avdhoot and Kand, Dnyaneshwar and Saha, Tanmoy and Talukdar, Pinaki}, + Date-Added = {2014-09-11 12:59:25 +0000}, + Date-Modified = {2014-09-11 12:59:30 +0000}, + Doi = {10.1039/C3OB41886C}, + Issue = {13}, + Journal = {Org. Biomol. Chem.}, + Pages = {2143-2149}, + Publisher = {The Royal Society of Chemistry}, + Title = {A fluorescent off-on NBD-probe for F- sensing: theoretical validation and experimental studies}, + Url = {http://dx.doi.org/10.1039/C3OB41886C}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41886C}} + +@article{Gor14, + Abstract = {The validity of the chromane helicity rule correlating the sense of twist within the dihydropyran ring with the CD sign of the 1Lb band observed at ca. 290 nm in their electronic circular dichroism (ECD) spectra is examined using a set of natural (S)-trolox derivatives. To investigate both the scope and the limitations of the rule a combination of ECD spectroscopy{,} especially the temperature dependence of the ECD spectra{,} single crystal X-ray diffraction analyses{,} and density functional theory (DFT) calculations was used. A thorough conformational analysis supported by the X-ray data led to the identification of predominant conformers. Then{,} a comparison of the experimental ECD spectra with the spectra simulated by TDDFT calculations allowed for a reasonable interpretation of the accumulated data. The results clearly indicated that to avoid the possibility of erroneous conclusions the chromane helicity rule should be used with great caution. This is likely related to the conformational flexibility of tested compounds by which conformers of different helicities can be produced. Therefore{,} based on the results presented here{,} it is strongly recommended that the conclusions derived from analysis of experimental data are supported with the appropriate theoretical computations.}, + Author = {Gorecki, Marcin and Suszczynska, Agata and Woznica, Magdalena and Baj, Aneta and Wolniak, Michal and Cyranski, Michal K. and Witkowski, Stanislaw and Frelek, Jadwiga}, + Date-Added = {2014-09-11 12:58:56 +0000}, + Date-Modified = {2014-09-11 12:59:04 +0000}, + Doi = {10.1039/C3OB42376J}, + Issue = {14}, + Journal = {Org. Biomol. Chem.}, + Pages = {2235-2254}, + Publisher = {The Royal Society of Chemistry}, + Title = {Chromane helicity rule - scope and challenges based on an ECD study of various trolox derivatives}, + Url = {http://dx.doi.org/10.1039/C3OB42376J}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB42376J}} + +@article{Lon13, + Abstract = {In this work{,} compound 1 has been rationally designed and synthesized as a new fluorescent probe for biological thiols. Notably{,} probe 1 has almost no background fluorescence ([capital Phi]f < 0.0001) in aqueous solutions; however{,} it exhibited fluorescence turn-on response to thiols with high sensitivity (a 246-fold fluorescence enhancement and a low detection limit of 0.22 [small mu ]M for Cys). Moreover{,} probe 1 showed excellent thiol specificity over other biologically relevant species. The kinetic studies indicated that the probe responded to thiols rapidly{,} and the pseudo-first-order rate constants of probe 1 reaction with Cys{,} Hcy{,} and GSH were determined to be 1.85842{,} 0.67656{,} and 0.51519 min-1{,} respectively. A possible detection mechanism was proposed to involve the Michael addition of the thiol to the [small alpha]{,}[small beta]-unsaturated ketone{,} followed by a cleavage of the hemiketal group{,} thereby leading to the formation of a fluorescent 7-hydroxyl coumarin derivative. Furthermore{,} the optical responses of probe 1 to thiols were studied by TD-DFT calculations. Finally{,} probe 1 has been successfully applied to the detection of biological thiols in human blood serum. And the intracellular imaging applications established that probe 1 can be used to detect different concentrations of intracellular thiols in living cells.}, + Author = {Long, Lingliang and Zhou, Liping and Wang, Lin and Meng, Suci and Gong, Aihua and Du, Fengyi and Zhang, Chi}, + Date-Added = {2014-09-11 12:58:39 +0000}, + Date-Modified = {2014-09-11 12:58:43 +0000}, + Doi = {10.1039/C3OB41741G}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {8214-8220}, + Publisher = {The Royal Society of Chemistry}, + Title = {A coumarin-based fluorescent probe for biological thiols and its application for living cell imaging}, + Url = {http://dx.doi.org/10.1039/C3OB41741G}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41741G}} + +@article{Jon13, + Abstract = {A synthetic{,} structural and theoretical investigation into the solid-state{,} solution and gas phase structure(s) of six 2-acylmethyl-4{,}4-dimethyl-2-oxazolines is reported. Four of these materials{,} viz. [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]benzenemethanol (3a){,} [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]-(4-nitrobenzene)methanol (3b){,} 1-(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)-3{,}3-dimethyl-1-buten-2-ol (3d) and (E)-1-phenyl-2-((3aR)-3{,}3a{,}8{,}8a-tetrahydro-2H-indeno[1{,}2-d]oxazol-2-ylidene)ethanone (3f) have been characterised in the solid-state by single crystal X-ray diffraction studies. These data represent the first solid-state structural studies of this class of compounds and details the first synthesis and full characterisation of chiral derivative 3f. All four of these materials are shown to exist in the solid phase in the enamine tautomeric form (e.g.{,} 3a is best described as 2-[4{,}4-dimethyl-2-oxazolidinylidene]-1-phenylethanone) and it is suggested (NMR{,} IR) that this isomeric form is likely also retained in solution (e.g.{,} CDCl3) as the more stable isomer. An investigation of the relative gas phase stabilities of the three possible (i.e.{,} the (Z)-enol{,} keto and enamine) isomers of all five compounds by DFT at the B3LYP/6-311G(d) level of theory confirms the latter as the most stable form. The energy differences between the enamine and keto tautomers have been calculated to be the lowest for derivative 3d. These results are compared and contrasted with the previously reported NMR studies of such compounds which have identified the keto form as being a minor (albeit solution) tautomer. Equilibrium solution tautomer distributions for 3d are found to be solvent dependent. The protonated form of 3a{,} isolated as the HSO4- salt (i.e.4a){,} has been further characterised in the solid state by single crystal X-ray diffraction. These data represent the first example of a protonated oxazoline to be structurally elucidated and confirms that upon protonation{,} the keto (oxazoline) tautomer is the energetically favoured form in the solid-state. This observation is further supported by DFT studies for the gas phase protonated forms of such materials. Further DFT (B3LYP/6-311G(d)) calculations employing the SM8 or SMD solvation models were then applied to address the observed solution isomeric distribution for 3d; these results corroborate the gas phase theoretical treatment and also yield values that predict the higher solution stability of the enamine form as observed{,} although they fail to account for the existence of the keto form as a minor solution state tautomer. To access the availability of an enol-form{,} via hypothetical de-protonation to the enolate{,} compound 3a was treated with hydrated Cu(NO3)2 in EtOH solution. The resulting isolated green-coloured product (5){,} the first metal derivative of this entire class of ligands{,} is best described (IR{,} X-ray diffraction) as a coordinated enolate complex{,} i.e.{,} Cu(3a-H)2. Complex 5 crystallizes in the P21/c space group with four molecules in the unit cell. The coordination geometry around the formal Cu2+ metal centre is determined to be highly distorted square planar in nature ([small tau]4 = 0.442). TD-DFT is used to give a reasonable explanation for the intensity of the absorbance band observed in the visible region for solutions of 5. These latter experiments strongly suggest that the title class of compounds may have considerable potential as ligands in coordination chemistry and/or metal-mediated catalysis.}, + Author = {Jones, Roderick C. and Herasymchuk, Khrystyna and Mahdi, Tayseer and Petrov, Anna and Resanovic, Sanja and Vaughan, Douglas G. and Lough, Alan J. and Quail, J. Wilson and Koivisto, Bryan D. and Wylie, R. Stephen and Gossage, Robert A.}, + Date-Added = {2014-09-11 12:58:13 +0000}, + Date-Modified = {2014-09-11 12:58:17 +0000}, + Doi = {10.1039/C3OB25867J}, + Issue = {21}, + Journal = {Org. Biomol. Chem.}, + Pages = {3484-3493}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic{,} spectroscopic{,} crystallographic and theoretical treatment}, + Url = {http://dx.doi.org/10.1039/C3OB25867J}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB25867J}} + +@misc{zzz-ot-3, + Date-Added = {2014-09-04 07:52:29 +0000}, + Date-Modified = {2014-09-04 07:52:29 +0000}, + Note = {For fluorescence, Santoro and coworkers reported that the accuracy of the intensities in the stick spectrum to be more sensitive to the accuracy ($\nu^3$ dependency) than their absorption counterpart, \cite{San07a,San07b,San08b} which in turn could affect after convolution the positions of the bands.}} + +@article{Chi14c, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, D.}, + Date-Added = {2014-08-28 08:21:14 +0000}, + Date-Modified = {2014-11-07 09:20:52 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4574--4582}, + Title = {Improving the Accuracy of Excited State Simulations of BODIPY and aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach}, + Volume = {10}, + Year = {2014}} + +@article{Ing05, + Author = {Ingrosso, Francesca and Ladanyi, Branka M. and Mennucci, Benedetta and Elola, M. Dolores and Tomasi, Jacopo}, + Date-Added = {2014-08-21 06:50:19 +0000}, + Date-Modified = {2014-08-21 06:50:28 +0000}, + Doi = {10.1021/jp0456032}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0456032}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 16851393}, + Number = {8}, + Pages = {3553-3564}, + Title = {Solvation Dynamics in Acetonitrile:  A Study Incorporating Solute Electronic Response and Nuclear Relaxation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0456032}} + +@article{Cer13b, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Mathieu Fanuel and Azzam Charaf-Eddin and Denis Jacquemin}, + Date-Added = {2014-08-21 06:25:44 +0000}, + Date-Modified = {2015-03-18 13:54:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {122--126}, + Title = {Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Volume = {556}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}} + +@misc{zzz-clr-4, + Date-Added = {2014-08-20 12:30:52 +0000}, + Date-Modified = {2014-08-20 12:30:52 +0000}, + Note = {For the large and quite floppy {\bfseries BF4}, standard optimization thresholds have been applied.}} + +@article{Cor14, + Author = {In{\'e}s Corral and Leticia Gonz{\'a}lez and Benedetta Mennucci}, + Date-Added = {2014-08-19 12:46:39 +0000}, + Date-Modified = {2014-08-19 12:47:40 +0000}, + Doi = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Note = {Special Issue: \emph{Excited states: From isolated molecules to complex environments Excited states}}, + Pages = {v}, + Title = {Preface}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}} + +@article{Bud14, + Author = {Budzak, Simon and Medved, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-08-19 11:48:50 +0000}, + Date-Modified = {2014-08-19 12:10:00 +0000}, + Doi = {10.1021/jp5057623}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp5057623}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {5652--5656}, + Title = {Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp5057623}} + +@article{Jac14b, + Author = {Jacquemin, Denis and Chibani, Siwar and Le Guennic, Boris and Mennucci, Benedetta}, + Date-Added = {2014-08-18 14:43:10 +0000}, + Date-Modified = {2016-05-27 07:33:10 +0000}, + Doi = {10.1021/jp504591t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp504591t}, + Journal = {J. Phys. Chem. A}, + Pages = {5343-5348}, + Title = {Solvent Effects on Cyanine Derivatives: A PCM Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp504591t}} + +@article{Rin09b, + Author = {Rinke, Patrick and Janotti, Anderson and Scheffler, Matthias and Van de Walle, Chris G.}, + Date-Added = {2014-07-30 19:14:25 +0000}, + Date-Modified = {2014-07-30 19:14:35 +0000}, + Doi = {10.1103/PhysRevLett.102.026402}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {4}, + Pages = {026402}, + Publisher = {American Physical Society}, + Title = {Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $GW$ Approach for the Silicon Self-Interstitial}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Volume = {102}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.102.026402}} + +@article{Boc10, + Author = {Bockstedte, Michel and Marini, Andrea and Pankratov, Oleg and Rubio, Angel}, + Date-Added = {2014-07-30 19:12:38 +0000}, + Date-Modified = {2014-07-30 19:12:45 +0000}, + Doi = {10.1103/PhysRevLett.105.026401}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {4}, + Pages = {026401}, + Publisher = {American Physical Society}, + Title = {Many-Body Effects in the Excitation Spectrum of a Defect in SiC}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.026401}} + +@article{Gro01, + Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.}, + Date-Added = {2014-07-30 19:10:46 +0000}, + Date-Modified = {2014-07-30 19:10:52 +0000}, + Doi = {10.1103/PhysRevLett.86.472}, + Issue = {3}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {0}, + Pages = {472--475}, + Publisher = {American Physical Society}, + Title = {High Accuracy Many-Body Calculational Approaches for Excitations in Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Volume = {86}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.86.472}} + +@misc{zzz-bse-3, + Date-Added = {2014-07-30 19:05:18 +0000}, + Date-Modified = {2015-05-20 06:42:59 +0000}, + Note = {$\%T_1$ gives the weight of the single excitations in the coupled cluster calculations. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Tam14a, + Author = {Tamblyn, Isaac and Refaely-Abramson, Sivan and Neaton, Jeffrey B and Kronik, Leeor}, + Date-Added = {2014-07-23 10:38:15 +0000}, + Date-Modified = {2014-09-04 07:52:15 +0000}, + Doi = {10.1021/jz5010939}, + Journal = jpl, + Note = {doi: 10.1021/jz5010939}, + Pages = {2734--2741}, + Title = {{Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional}}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz5010939}} + +@incollection{Aut08a, + Address = {Chichester, UK}, + Author = {Autschbach, J.}, + Booktitle = {Computational Inorganic and Bioinorganic Chemistry}, + Date-Added = {2014-07-23 10:37:57 +0000}, + Date-Modified = {2014-07-23 10:37:57 +0000}, + Editor = {Solomon, E. I. and Scott, R. A. and King, R. B}, + Pages = {71-90}, + Publisher = {John Wiley \& Sons}, + Series = {Encyclopedia of Inorganic Chemistry}, + Title = {Spectroscopic Properties obtained from Time--Dependent Density Functional Theory (TD-DFT)}, + Url = {http://dx.doi.org/10.1002/0470862106.ia600}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/0470862106.ia600}} + +@incollection{Eli09, + Address = {Hoboken, NJ}, + Author = {P. Elliott and K. Burke and F. Furche}, + Booktitle = {Reviews of Computational Chemistry}, + Date-Added = {2014-07-23 10:37:47 +0000}, + Date-Modified = {2014-07-23 10:37:47 +0000}, + Editor = {K. B. Lipkowitz and T. R. Cundari}, + Publisher = {Wiley}, + Title = {Excited states from time-dependent density functional theory}, + Year = {2009}} + +@article{Ste12b, + Author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer}, + Date-Added = {2014-07-23 10:37:09 +0000}, + Date-Modified = {2014-07-23 10:37:09 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {3740-3744}, + Title = {Curvature and frontier orbital energies in density functional theory}, + Url = {http://dx.doi.org/10.1021/jz3015937}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz3015937}} + +@article{Zhe14, + Author = {H. Zhekova and M. Krykunov and J. Autschbach and T. Ziegler}, + Date-Added = {2014-07-22 19:15:17 +0000}, + Date-Modified = {2014-11-10 18:43:25 +0000}, + Journal = {J. Chem. Theory Comput.}, + Owner = {chibani-s}, + Pages = {3299--3307}, + Timestamp = {2014.07.16}, + Title = {Applications of Time Dependent and Time Independent Density Functional Theory to the First $\pi$ to $\pi^\star$ Transition in Cyanine Dyes}, + Volume = {10}, + Year = {2014}} + +@misc{zzz-ot-2, + Date-Added = {2014-07-21 14:19:55 +0000}, + Date-Modified = {2014-07-21 14:19:55 +0000}, + Note = {For the sake of clarity, we have used the same notation as in previous works for the molecules belonging to this 0-0 benchmark set, but using the {\bfseries 00-} prefix to avoid confusion with the molecules used in the vibronic set. Note that many compounds are common to both sets.}} + +@article{Avi13b, + Author = {Avila Ferrer, Francisco J. and Barone, Vincenzo and Cappelli, Chiara and Santoro, Fabrizio}, + Date-Added = {2014-07-15 14:16:43 +0000}, + Date-Modified = {2014-07-15 14:16:56 +0000}, + Doi = {10.1021/ct400197y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400197y}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3597-3611}, + Title = {Duschinsky, Herzberg--Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400197y}} + +@article{Bal13b, + Author = {Balmer, Franziska A. and Ottiger, Philipp and Pfaffen, Chantal and Leutwyler, Samuel}, + Date-Added = {2014-07-15 14:14:59 +0000}, + Date-Modified = {2014-07-15 14:15:14 +0000}, + Doi = {10.1021/jp4069043}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4069043}, + Journal = {J. Phys. Chem. A}, + Number = {41}, + Pages = {10702-10713}, + Title = {Structure and Intermolecular Vibrations of Perylene·trans-1,2-Dichloroethene, a Weak Charge-Transfer Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4069043}} + +@misc{zzz-ot-4, + Date-Added = {2014-07-15 10:45:34 +0000}, + Date-Modified = {2014-09-04 07:53:23 +0000}, + Note = {There was an error in the values obtained for B3LYP in that original work -- it has been corrected here.}} + +@article{Gui13c, + Author = {Guido, Ciro A. and Br{\'e}mond, Eric and Adamo, Carlo and Cortona, Pietro}, + Date-Added = {2014-07-15 08:10:50 +0000}, + Date-Modified = {2014-07-15 08:11:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4775591}, + Eid = 021104, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {-}, + Title = {Communication: One third: A new recipe for the PBE0 paradigm}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4775591}} + +@article{Aus12, + Author = {Austin, Amy and Petersson, George A. and Frisch, Michael J. and Dobek, Frank J. and Scalmani, Giovanni and Throssell, Kyle}, + Date-Added = {2014-07-15 08:10:14 +0000}, + Date-Modified = {2014-07-15 08:10:23 +0000}, + Doi = {10.1021/ct300778e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300778e}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {4989-5007}, + Title = {A Density Functional with Spherical Atom Dispersion Terms}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300778e}} + +@misc{zzz-ot-1, + Date-Added = {2014-07-15 08:03:45 +0000}, + Date-Modified = {2014-07-15 08:04:41 +0000}, + Note = {Note that for {\bfseries XL} with APF-D, a small residual imaginary mode was present irrespective of the selected computational parameters.}} + +@article{Jac14a, + Abstract = { Using a set of 40 conjugated molecules, we assess the performance of an ``optimally tuned'' range-separated hybrid functional in reproducing the experimental 0--0 energies. The selected protocol accounts for the impact of solvation using a corrected linear-response continuum approach and vibrational corrections through calculations of the zero-point energies of both ground and excited-states and provides basis set converged data thanks to the systematic use of diffuse-containing atomic basis sets at all computational steps. It turns out that an optimally tuned long-range corrected hybrid form of the Perdew--Burke--Ernzerhof functional, LC-PBE*, delivers both the smallest mean absolute error (0.20 eV) and standard deviation (0.15 eV) of all tested approaches, while the obtained correlation (0.93) is large but remains slightly smaller than its M06-2X counterpart (0.95). In addition, the efficiency of two other recently developed exchange-correlation functionals, namely SOGGA11-X and ωB97X-D, has been determined in order to allow more complete comparisons with previously published data. }, + Author = {Jacquemin, Denis and Moore, Barry and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen}, + Date-Added = {2014-07-15 07:44:41 +0000}, + Date-Modified = {2014-07-15 08:10:33 +0000}, + Doi = {10.1021/ct5000617}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5000617}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1677-1685}, + Title = {Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0--0 Electronic Excitation Energies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5000617}} + +@article{Whi73, + Author = {Whitten, J. L.}, + Date-Added = {2014-06-20 12:03:41 +0000}, + Date-Modified = {2014-06-20 12:05:31 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1679012}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4496-4501}, + Title = {Coulombic potential energy integrals and approximations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1679012}} + +@article{Pal09b, + Author = {Palummo, Maurizia and Hogan, Conor and Sottile, Francesco and Bagal{\'a}, Paolo and Rubio, Angel}, + Date-Added = {2014-06-20 12:00:29 +0000}, + Date-Modified = {2017-01-18 03:11:23 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3204938}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084102}, + Title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3204938}} + +@article{Gar11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2014-06-20 12:00:01 +0000}, + Date-Modified = {2014-06-20 12:00:06 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Bei03, + Author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, + Date-Added = {2014-06-20 11:57:03 +0000}, + Date-Modified = {2017-07-20 07:37:16 +0000}, + Journal = {Phys. Rev. Lett.}, + Number = {7}, + Pages = {076401}, + Title = {Excited-State Forces Within a First-Principle Green's Function Formalism}, + Volume = {90}, + Year = {2003}} + +@article{Wei06, + Abstract = {A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunction with orbital basis sets of split valence{,} triple zeta valence and quadruple zeta valence quality with errors of typically below ca. 0.15 kJ mol-1 per atom; this was demonstrated in conjunction with the recently developed orbital basis sets of types def2-SV(P){,} def2-TZVP and def2-QZVPP for a large set of small molecules representing (nearly) each element in all of its common oxidation states. These auxiliary bases are slightly more than three times larger than orbital bases of split valence quality. Compared to non-approximated treatments{,} computation times for the Coulomb part are reduced by a factor of ca. 8 for def2-SV(P) orbital bases{,} ca. 25 for def2-TZVP and ca. 100 for def2-QZVPP orbital bases.}, + Author = {Weigend, Florian}, + Date-Added = {2014-06-20 11:52:38 +0000}, + Date-Modified = {2014-06-20 11:52:41 +0000}, + Doi = {10.1039/B515623H}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1057-1065}, + Publisher = {The Royal Society of Chemistry}, + Title = {Accurate Coulomb-fitting basis sets for H to Rn}, + Url = {http://dx.doi.org/10.1039/B515623H}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B515623H}} + +@article{Bru06, + Author = {Bruneval, Fabien and Vast, Nathalie and Reining, Lucia}, + Date-Added = {2014-06-20 11:51:06 +0000}, + Date-Modified = {2017-01-18 03:19:16 +0000}, + Doi = {10.1103/PhysRevB.74.045102}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {15}, + Pages = {045102}, + Publisher = {American Physical Society}, + Title = {Effect of Self-Consistency on Quasiparticles in Solids}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Volume = {74}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.74.045102}} + +@article{Fab11, + Author = {Faber, Carina and Janssen, Jonathan Laflamme and C\^ot\'e, Michel and Runge, E. and Blase, X.}, + Date-Added = {2014-06-20 11:48:51 +0000}, + Date-Modified = {2017-01-18 03:13:25 +0000}, + Doi = {10.1103/PhysRevB.84.155104}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Numpages = {5}, + Pages = {155104}, + Publisher = {American Physical Society}, + Title = {Electron-Phonon Coupling in the C${}_{60}$ Fullerene Within the Many-Body $GW$ Approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Volume = {84}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.155104}} + +@article{Bla11b, + Author = {Blase, X. and Attaccalite, C. and Olevano, V.}, + Date-Added = {2014-06-20 11:48:22 +0000}, + Date-Modified = {2017-01-18 03:16:24 +0000}, + Doi = {10.1103/PhysRevB.83.115103}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115103}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115103}} + +@article{Duc13, + Author = {Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-06-20 11:44:47 +0000}, + Date-Modified = {2017-01-18 03:15:01 +0000}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Pages = {245412}, + Title = {Resonant Hot Charge-Transfer Excitations in Fullerene-Porphyrin Complexes: Many-Body Bethe-Salpeter Study}, + Volume = {87}, + Year = {2013}} + +@article{Roc10, + Author = {Dario Rocca and Deyu Lu and Giulia Galli}, + Date-Added = {2014-06-20 11:41:53 +0000}, + Date-Modified = {2017-01-18 03:12:11 +0000}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164109}, + Publisher = {AIP}, + Title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory}, + Volume = {133}, + Year = {2010}} + +@article{Ma10, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2014-06-20 11:41:43 +0000}, + Date-Modified = {2014-06-20 11:41:43 +0000}, + Doi = {10.1021/ct900528h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900528h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {257-265}, + Title = {Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900528h}} + +@article{Tia05b, + Author = {Murilo L. Tiago and James R. Chelikowsky}, + Date-Added = {2014-06-20 11:41:19 +0000}, + Date-Modified = {2017-01-18 03:10:14 +0000}, + Journal = {Solid State Commun.}, + Number = {6}, + Pages = {333 - 337}, + Title = {First-Principles GW-BSE Excitations in Organic Molecules}, + Volume = {136}, + Year = {2005}} + +@article{Ben98, + Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + Date-Added = {2014-06-20 11:39:04 +0000}, + Date-Modified = {2014-06-20 11:39:08 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4514--4517}, + Publisher = {American Physical Society}, + Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An \textit{Ab Initio} Calculation}, + Volume = {80}, + Year = {1998}} + +@article{Str88, + Author = {G. Strinati}, + Date-Added = {2014-06-20 11:34:48 +0000}, + Date-Modified = {2014-06-20 11:36:05 +0000}, + Journal = {Riv. Nuovo Cimento Soc. Ital. Fis.}, + Number = {12}, + Pages = {1--86}, + Title = {Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors}, + Volume = {11}, + Year = {1988}} + +@article{Roh98, + Author = {Rohlfing, Michael and Louie, Steven G.}, + Date-Added = {2014-06-20 11:31:13 +0000}, + Date-Modified = {2014-06-20 11:31:19 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {3320-3323}, + Title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, + Volume = {80}, + Year = {1998}} + +@article{Str82b, + Author = {Strinati, G.}, + Date-Added = {2014-06-20 11:30:51 +0000}, + Date-Modified = {2014-06-20 11:30:55 +0000}, + Doi = {10.1103/PhysRevLett.49.1519}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {0}, + Pages = {1519--1522}, + Publisher = {American Physical Society}, + Title = {Dynamical Shift and Broadening of Core Excitons in Semiconductors}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Volume = {49}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.49.1519}} + +@article{Han79, + Author = {Hanke, W. and Sham, L. J.}, + Date-Added = {2014-06-20 11:30:06 +0000}, + Date-Modified = {2014-06-20 11:30:10 +0000}, + Issue = {5}, + Journal = {Phys. Rev. Lett.}, + Pages = {387--390}, + Publisher = {American Physical Society}, + Title = {Many-Particle Effects in the Optical Excitations of a Semiconductor}, + Volume = {43}, + Year = {1979}} + +@article{Mar59, + Author = {Martin, Paul C. and Schwinger, Julian}, + Date-Added = {2014-06-20 11:25:26 +0000}, + Date-Modified = {2014-06-20 11:25:30 +0000}, + Doi = {10.1103/PhysRev.115.1342}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Sep}, + Pages = {1342--1373}, + Publisher = {American Physical Society}, + Title = {Theory of Many-Particle Systems. I}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Volume = {115}, + Year = {1959}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.115.1342}} + +@article{God88, + Author = {Godby, R. W. and Schl\"uter, M. and Sham, L. J.}, + Date-Added = {2014-06-20 11:22:52 +0000}, + Date-Modified = {2017-01-18 03:20:46 +0000}, + Issue = {17}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Pages = {10159--10175}, + Publisher = {American Physical SHanociety}, + Title = {Self-Energy Operators and Exchange-Correlation Potentials in Semiconductors}, + Volume = {37}, + Year = {1988}} + +@article{Hyb86, + Author = {Hybertsen, Mark S. and Louie, Steven G.}, + Date-Added = {2014-06-20 11:22:32 +0000}, + Date-Modified = {2017-01-18 03:20:26 +0000}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Pages = {5390--5413}, + Title = {Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies}, + Volume = {34}, + Year = {1986}} + +@article{Str80, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:20:38 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {290--294}, + Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal}, + Volume = {45}, + Year = {1980}} + +@article{Str82, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:21:46 +0000}, + Journal = {Phys. Rev. B}, + Pages = {2867--2888}, + Title = {Dynamical aspects of correlation corrections in a covalent crystal Dynamical aspects of correlation corrections in a covalent crystal}, + Volume = {25}, + Year = {1982}} + +@article{Hed65, + Author = {Hedin, Lars}, + Date-Added = {2014-06-20 11:18:56 +0000}, + Date-Modified = {2014-06-20 12:06:07 +0000}, + Issue = {3A}, + Journal = {Phys. Rev. A}, + Pages = {796--823}, + Title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem}, + Volume = {139}, + Year = {1965}} + +@misc{zzz-clr-0, + Date-Added = {2014-06-20 05:28:20 +0000}, + Date-Modified = {2014-06-20 05:28:42 +0000}, + Note = {These values have been determined with the cLR approach on cLR optimized geometries.}} + +@article{Bou13, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:50:21 +0000}, + Date-Modified = {2014-06-19 07:50:30 +0000}, + Doi = {10.1021/ct400097b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2368-2379}, + Title = {Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400097b}} + +@article{Bou14b, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:49:56 +0000}, + Date-Modified = {2016-09-13 06:34:02 +0000}, + Doi = {10.1021/ct5003797}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5003797}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3969--3979}, + Title = {Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5003797}} + +@article{Gui13, + Abstract = { We analyze potentials and limits of the Time-Dependent Density Functional Theory (TD-DFT) approach for the determination of excited-state geometries of organic molecules in gas-phase and in solution. Three very popular DFT exchange-correlation functionals, two hybrids (B3LYP and PBE0) and one long-range corrected (CAM-B3LYP), are here investigated, and the results are compared to the correlated RI-CC2 wave function approach. Solvent effects are further analyzed by means of a polarizable continuum model. A total of 15 organic chromophores (including both small molecules and larger push--pull systems) are considered as prototypes of n → Ï€* and Ï€ → Ï€* singlet excitations. Our analysis allows to point out specific correlations between the accuracy of the various functionals and the type of excitation and/or the type of chemical bonds involved. We find that while the best ground-state geometries are obtained with PBE0 and B3LYP, CAM-B3LYP yields the most accurate description of electronic and geometrical characteristics of excited states, both in gas-phase and in solution. }, + Author = {Guido, Ciro A. and Knecht, Stefan and Kongsted, Jacob and Mennucci, Benedetta}, + Date-Added = {2014-06-19 07:38:28 +0000}, + Date-Modified = {2014-06-19 07:38:37 +0000}, + Doi = {10.1021/ct400021c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400021c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2209-2220}, + Title = {Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400021c}} + +@article{Val10, + Abstract = { We present a systematic investigation of the structural relaxation in the excited state of model retinal chromophores in the gas phase using the complete-active-space self-consistent theory (CASSCF), multiconfigurational second-order perturbation theory (CASPT2), quantum Monte Carlo (QMC), and coupled cluster (CC) methods. In contrast to the CASSCF photoisomerization mechanism of bond inversion followed by torsion around formal double bonds, we find that the other approaches predict an initial skeletal relaxation which does not lead to bond inversion but to a rather flexible retinal chromophore with longer bonds and with the bond-length pattern of the ground state being partly preserved. The relaxation proceeds then preferentially via partial torsion around formal single bonds and does not reach a conical intersection region. Our findings are compatible with solution experiments which point to the existence of multiple minima and relaxation pathways, some of which are nonreactive, do not lead to photoproducts via conical intersection, and are dominant in solution. Our results also demonstrate the importance of a balanced description of dynamical and static correlation in the excited-state gradients and raise serious concerns on the common use of the CASSCF method to investigate structural properties of photoexcited retinal systems. }, + Author = {Valsson, Omar and Filippi, Claudia}, + Date-Added = {2014-06-19 06:52:39 +0000}, + Date-Modified = {2014-06-19 06:52:46 +0000}, + Doi = {10.1021/ct900692y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900692y}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1275-1292}, + Title = {Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900692y}} + +@article{Fra14, + Author = {Frath, Denis and Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-06-12 06:27:49 +0000}, + Date-Modified = {2016-05-27 09:34:33 +0000}, + Doi = {10.1002/anie.201305554}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, dyes/pigments, energy transfer, fluorescence, ligands}, + Pages = {2290--2310}, + Publisher = {WILEY-VCH Verlag}, + Title = {Luminescent Materials: Locking Ï€-Conjugated and Heterocyclic Ligands with Boron(III)}, + Url = {http://dx.doi.org/10.1002/anie.201305554}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201305554}} + +@article{Gra13, + Author = {Markus Graser and Holger Kopacka and Klaus Wurst and Markus Ruetz and Christoph R. Kreutz and Thomas M{\"u}ller and Christa Hirtenlehner and Uwe Monkowius and G{\"u}nther Kn{\"o}r and Benno Bildstein}, + Date-Added = {2014-06-11 18:14:42 +0000}, + Date-Modified = {2014-06-11 18:14:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ica.2013.05.034}, + Issn = {0020-1693}, + Journal = {Inorg. Chim. Acta}, + Keywords = {Fluorescence}, + Number = {0}, + Pages = {116 - 120}, + Title = {Efficient fluorophores based on pyridyl-enolato and enamido difluoroboron complexes: Simple alternatives to boron-dipyrromethene (bodipy) dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Volume = {405}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ica.2013.05.034}} + +@article{Pas14, + Author = {Pascal, Simon and Haefele, Alexandre and Monnereau, Cyrille and Charaf-Eddin, Azzam and Jacquemin, Denis and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2014-06-01 08:38:22 +0000}, + Date-Modified = {2014-06-16 11:42:09 +0000}, + Doi = {10.1021/jp501358q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501358q}, + Journal = {J. Phys. Chem. A}, + Number = {23}, + Pages = {4038--4047}, + Title = {Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501358q}} + +@article{Yak09, + Author = {Yakubovskyi, V. P. and Shandura, M. P. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:07:20 +0000}, + Date-Modified = {2014-05-28 18:09:23 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {3227--3243}, + Title = {Boradipyrromethenecyanines}, + Year = {2009}} + +@article{Sha12, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Gerasov, A. O. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:05:43 +0000}, + Date-Modified = {2014-05-28 18:06:37 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {1825--1834}, + Title = {α-Polymethine-Substituted Boron Dipyrromethenes -- BODIPY-Based NIR Cyanine-Like Dyes}, + Year = {2012}} + +@article{Sha13b, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Zatsikha, Y. V. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:04:01 +0000}, + Date-Modified = {2014-05-28 18:04:57 +0000}, + Journal = {Dyes Pigm.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {113-118}, + Title = {Anionic, cationic and merocyanine polymethine dyes based on dipyrromethene core}, + Volume = {98}, + Year = {2013}} + +@article{Zat13a, + Abstract = {A number of polymethine dyes based on a BODIPY nucleus annelated with a pyridone ring have been synthesized. The merocyanines of this series are long-wavelength and intensive dyes. Obtained for the first time{,} asymmetrical anionic boradipyrromethenecyanines are also interesting from another viewpoint. These compounds are able to exist in several equilibrium forms which belong to polymethine or boradipyrromethene chromophoric systems. This results in the appearance of multicomponent bands in absorption and fluorescence spectra that may be used in the design of dual fluorescent probes.}, + Author = {Zatsikha, Yuriy V. and Yakubovskyi, Viktor P. and Shandura, Mykola P. and Kovtun, Yuriy P.}, + Date-Added = {2014-05-26 09:46:20 +0000}, + Date-Modified = {2014-05-26 09:46:32 +0000}, + Doi = {10.1039/C3RA42633E}, + Issue = {46}, + Journal = {RSC Adv.}, + Pages = {24193-24201}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boradipyrromethenecyanines on the base of a BODIPY nucleus annelated with a pyridone ring: a new approach to long-wavelength dual fluorescent probe design}, + Url = {http://dx.doi.org/10.1039/C3RA42633E}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42633E}} + +@article{Zat13b, + Author = {Yuriy V. Zatsikha and Viktor P. Yakubovskyi and Mykola P. Shandura and Igor Ya Dubey and Yuriy P. Kovtun}, + Date-Added = {2014-05-26 09:45:25 +0000}, + Date-Modified = {2014-05-26 09:45:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2013.01.050}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Fluorophores}, + Number = {10}, + Pages = {2233 - 2238}, + Title = {An efficient method of chemical modification of \{BODIPY\} core}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2013.01.050}} + +@article{Fan14b, + Author = {Fang, Changfeng and Oruganti, Baswanth and Durbeej, Bo}, + Date-Added = {2014-05-26 09:42:10 +0000}, + Date-Modified = {2014-06-17 14:36:30 +0000}, + Doi = {10.1021/jp501974p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501974p}, + Journal = {J. Phys. Chem. A}, + Pages = {4157--4171}, + Title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501974p}} + +@article{Cam03, + Author = {Cammi, R. and Frediani, L. and Mennucci, B and Ruud, K.}, + Date-Added = {2014-05-20 19:16:03 +0000}, + Date-Modified = {2014-05-20 19:19:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {5818--5827}, + Title = {MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited state polarizabilities of para-nitroaniline in solution}, + Volume = {119}, + Year = {2003}} + +@article{Sav13, + Author = {Savarese, Marika and Netti, Paolo A. and Adamo, Carlo and Rega, Nadia and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:52 +0000}, + Date-Modified = {2014-05-20 11:50:06 +0000}, + Doi = {10.1021/jp406301p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp406301p}, + Journal = {J. Phys. Chem. B}, + Number = {50}, + Pages = {16165-16173}, + Title = {Exploring the Metric of Excited State Proton Transfer Reactions}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp406301p}} + +@article{Sav14, + Abstract = {The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to characterize both the ground and excited state potential energy surfaces along the proton shuttling coordinate{,} and to assess the nature of the emitting species in the presence of an excess of 1-MeId. As a result{,} the tautomerism of CouOH is found to be photo-activated and{,} from a mechanistic point of view{,} the calculations clearly show that the overall driving force of the entire shuttling is the coumarin photoacidity{,} which is responsible for both the first proton transfer event and the strengthening of the following chain mechanism of base to base proton hopping.}, + Author = {Savarese, Marika and Netti, Paolo A. and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:01 +0000}, + Date-Modified = {2014-05-20 11:49:04 +0000}, + Doi = {10.1039/C4CP00068D}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8661-8666}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory}, + Url = {http://dx.doi.org/10.1039/C4CP00068D}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP00068D}} + +@article{Che14b, + Abstract = {The sensing mechanism of the aqueous fluoride chemosensor N-(3-(benzo[d]thiazol-2-yl)-4-(tert-butyldiphenyl + silyloxy)phenyl)-benzamide (BTTPB) has been studied in detail by + DFT/TDDFT methods. The desilylation reaction which has a moderate + transition barrier of 17.6 kcal mol-1 and the excited state intramolecular + proton transfer (ESIPT) of the desilylation reaction product (3-BTHPB) + work together for the fluorescent sensing mechanism. The constructed + potential energy curves among the optimized 3-BTHPB (enol form) and + 3-BTHPB-e (keto form) geometries on the S0 and S1 states{,} indicated + that the ESIPT is a low barrier process (0.1 kcal mol-1){,} and the + energies of the optimized geometries showed that the ESIPT process + is exothermic. The calculated vertical excitation energies in the + ground state and the first singlet excited state reproduced the experimental + UV-Vis absorbance and fluorescence emission spectra well.}, + Author = {Chen, Jun-Sheng and Zhou, Pan-Wang and Zhao, Li and Chu, Tian-Shu}, + Date-Added = {2014-05-20 11:05:40 +0000}, + Date-Modified = {2014-05-20 11:05:49 +0000}, + Doi = {10.1039/C3RA44900A}, + Issue = {1}, + Journal = {RSC Adv.}, + Pages = {254-259}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT/TDDFT Study of the Excited State Intramolecular Proton Transfer based Sensing Mechanism for the Aqueous Fluoride Chemosensor BTTPB}, + Url = {http://dx.doi.org/10.1039/C3RA44900A}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA44900A}} + +@article{Vek12, + Abstract = {Studies of 2-(1H-pyrazol-5-yl)pyridine (PPP) and its derivatives 2-(4-methyl-1H-pyrazol-5-yl)pyridine + (MPP) and 2-(3-bromo-1H-pyrazol-5-yl)pyridine (BPP) by stationary + and time-resolved UV/Vis spectroscopic methods, and quantum chemical + computations show that this class of compounds provides a rare example + of molecules that exhibit three types of photoreactions: 1) excited-state + intramolecular proton transfer (ESIPT) in the syn form of MPP, 2) + excited-state intermolecular double-proton transfer (ESDPT) in the + dimers of PPP in nonpolar media, as well as 3) solvent-assisted double-proton + transfer in hydrogen-bonded 1:1 complexes of PPP and MPP with alcoholic + partners. The excited-state processes are manifested by the appearance + of a dual luminescence and a bimodal irreversible kinetic coupling + of the two fluorescence bands. Ground-state syn--anti equilibria + are detected and discussed. The fraction of the higher-energy anti + form varies for different derivatives and is strongly dependent on + the solvent polarity and hydrogen-bond donor or acceptor abilities.}, + Author = {Vetokhina, V. and Dobek, K. and Kijak, M. and Kaminska, I. I. and Muller, K. and Thiel, W. R. and Waluk, J. and Herbich, J.}, + Date-Added = {2014-05-20 11:02:08 +0000}, + Date-Modified = {2014-05-20 11:02:14 +0000}, + Doi = {10.1002/cphc.201200602}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, hydrogen bonds, kinetics, photochemistry, proton transfer}, + Number = {16}, + Pages = {3661--3671}, + Publisher = {WILEY-VCH Verlag}, + Title = {Three Modes of Proton Transfer in One Chromophore: Photoinduced Tautomerization in 2-(1H-Pyrazol-5-yl)Pyridines, Their Dimers and Alcohol Complexes}, + Url = {http://dx.doi.org/10.1002/cphc.201200602}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201200602}} + +@article{Ciu13, + Abstract = {Six imidazole derivatives characterized by the presence in their molecules of a sulphonamido group and able to display excited state intramolecular proton transfer (ESIPT) have been synthesized in a straightforward manner and the dynamics of their excited states investigated in detail in solvents of different polarity and proticity: toluene (TOL){,} dichloromethane (DCM) and methanol (MeOH). With the exception of one compound{,} these ESIPT-capable molecules are highly luminescent. The major emitting species at room temperature is the ketimine (K) tautomer but the weak emission from the enamide (E) form was detected in several cases. In general{,} the luminescence quantum yields ([curly or open phi]fl) of the K form range between 0.4 and 0.6 with lifetimes of several nanoseconds{,} with radiative rate constants kr of the order of 108 s-1. The lifetime of the E form{,} and hence of the ESIPT process{,} range between [small tau] <10 ps up to 190 ps. At 77 K{,} in addition to hypsochromically shifted fluorescence bands from the E and/or K tautomers{,} E phosphorescence emissions with lifetimes in the range of seconds (0.4-2.5 s) are also detected. The triplet excited state absorbance of these molecules was probed in DCM and MeOH and both E (between 450-520 nm) and K (at about 420 nm) forms were identified. The triplet lifetimes at room temperature in air-free solutions are in the microsecond range{,} whereas the reaction rates with oxygen are of the order of 109 M-1 s-1.}, + Author = {Ciuciu, Adina I. and Flamigni, Lucia and Skonieczny, Kamil and Gryko, Daniel T.}, + Date-Added = {2014-05-20 09:26:16 +0000}, + Date-Modified = {2014-05-20 09:26:20 +0000}, + Doi = {10.1039/C3CP52291A}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16907-16916}, + Publisher = {The Royal Society of Chemistry}, + Title = {Blue-green emitting sulphonamido-imidazole derivatives: ESIPT based excited state dynamics}, + Url = {http://dx.doi.org/10.1039/C3CP52291A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52291A}} + +@article{Spo14, + Author = {Sp{\"o}rkel, Lasse and Cui, Ganglong and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2014-05-20 09:18:32 +0000}, + Date-Modified = {2014-05-20 09:18:40 +0000}, + Doi = {10.1021/jp4120749}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4120749}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {152-157}, + Title = {Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4120749}} + +@article{Wal03, + Author = {Waluk, Jacek}, + Date-Added = {2014-05-20 09:18:19 +0000}, + Date-Modified = {2014-05-20 09:18:27 +0000}, + Doi = {10.1021/ar0200549}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar0200549}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {832-838}, + Title = {Hydrogen-Bonding-Induced Phenomena in Bifunctional Heteroazaaromatics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Volume = {36}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar0200549}} + +@article{Mor11b, + Author = {Morgan, Philip J. and Fleisher, Adam J. and Vaquero-Vara, Vanesa and Pratt, David W. and Thummel, Randolph P. and Kijak, Micha{\l} and Waluk, Jacek}, + Date-Added = {2014-05-20 09:17:37 +0000}, + Date-Modified = {2014-05-20 09:18:01 +0000}, + Doi = {10.1021/jz2008787}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz2008787}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2114-2117}, + Title = {Excited-State Proton Transfer in syn-2-(2′-Pyridyl)pyrrole Occurs on the Nanosecond Time Scale in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz2008787}} + +@article{Yu03, + Author = {Yu, Wei-Shan and Cheng, Chung-Chih and Cheng, Yi-Ming and Wu, Pei-Chi and Song, Yi-Hwa and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:17:19 +0000}, + Date-Modified = {2014-05-20 09:17:26 +0000}, + Doi = {10.1021/ja035382y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja035382y}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 12952455}, + Number = {36}, + Pages = {10800-10801}, + Title = {Excited-State Intramolecular Proton Transfer in Five-Membered Hydrogen-Bonding Systems:  2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Volume = {125}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja035382y}} + +@article{Lin12, + Author = {Lin, Tsung-Yi and Tang, Kuo-Chun and Yang, Shen-Han and Shen, Jiun-Yi and Cheng, Yi-Ming and Pan, Hsiao-An and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:16:52 +0000}, + Date-Modified = {2014-05-20 09:17:00 +0000}, + Doi = {10.1021/jp300340t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp300340t}, + Journal = {J. Phys. Chem. A}, + Number = {18}, + Pages = {4438-4444}, + Title = {The Empirical Correlation between Hydrogen Bonding Strength and Excited-State Intramolecular Proton Transfer in 2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp300340t}} + +@article{Nos08, + Author = {Nosenko, Y. and Wiosna-Sa{\l}yga, G. and Kunitski, M. and Petkova, I. and Singh, A. and Buma, W. J. and Thummel, R. P. and Brutschy, B. and Waluk, J.}, + Date-Added = {2014-05-20 09:16:35 +0000}, + Date-Modified = {2014-05-20 11:50:28 +0000}, + Doi = {10.1002/anie.200801350}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {conical intersection, excited state proton transfer, femtochemistry, photochemistry, tautomerism}, + Number = {32}, + Pages = {6037--6040}, + Publisher = {WILEY-VCH Verlag}, + Title = {Proton transfer with a twist? Femtosecond Dynamics of 7-(2-pyridyl)indole in Condensed Phase and in Supersonic Jets}, + Url = {http://dx.doi.org/10.1002/anie.200801350}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200801350}} + +@article{Fan14, + Author = {Fang, Xinxiu and Wang, Yan and Wang, Dan and Zhao, Guiyan and Zhang, Wenwen and Ren, Aimin and Wang, Haiyu and Xu, Jingwei and Gao, Bing-Rong and Yang, Wei}, + Date-Added = {2014-05-20 09:15:59 +0000}, + Date-Modified = {2014-05-20 11:53:13 +0000}, + Doi = {10.1021/jz402280w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz402280w}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {92-98}, + Title = {Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N--H···N Hydrogen Bond}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz402280w}} + +@article{Kij07, + Abstract = { Excitation of 2-(2`-pyridyl)pyrrole, a molecule with a weak intramolecular + hydrogen bond, leads to proton transfer from the pyrrole to the pyridine + nitrogen atom. The reaction occurs even for a cold molecule isolated + in a molecular beam. The process is highly vibrational-mode-selective. + Only those vibrations that strengthen the hydrogen bond are observed + in the excitation spectrum of the tautomeric emission. On the contrary, + excitation of out-of-plane modes hinders the reaction. Excited-state + intramolecular proton transfer (ESIPT) in the jet occurs via tunneling. + H/D isotope effects of 30--60 or higher are observed, with the values + crucially dependent on the mode of vibrational excitation. }, + Author = {Kijak, M. and Nosenko, Y. and Singh, A. and Thummel, R. P. and Waluk, J.}, + Date-Added = {2014-05-20 09:13:41 +0000}, + Date-Modified = {2014-05-20 09:13:46 +0000}, + Doi = {10.1021/ja068109f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja068109f}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {2738-2739}, + Title = {Mode-Selective Excited-State Proton Transfer in 2-(2'-Pyridyl)pyrrole Isolated in a Supersonic Jet}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja068109f}} + +@article{Che07d, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:12:49 +0000}, + Date-Modified = {2014-05-20 09:12:58 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4534-4535}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@article{Lae88, + Abstract = {The femtosecond kinetics associated with intramolecular proton transfer + in the electronically excited state of aromatic molecules is investigated. + The initial enol structure of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is excited by a femtosecond \{UV\} pulse at 315 nm and the + risetime of the emission of the \{HBT\} keto tautomer is studied + by a probe pulse at 630 nm. The observed time constant of 170 $\pm$ + 20 fs is related to the formation of the keto tautomer in non-polar + solvents.}, + Author = {F. Laermer and T. Elsaesser and W. Kaiser}, + Date-Added = {2014-05-20 09:12:37 +0000}, + Date-Modified = {2015-12-04 13:29:57 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {119--124}, + Title = {Femtosecond Spectroscopy of Excited-State Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Volume = {148}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}} + +@article{Coh67, + Abstract = {The -salicylideneanilines studied all luminesce in solution on irradiation + with near-ultraviolet light. The intensity of the emission is very + low at room temperature in most cses{,} but becomes appreciable at + low temperatures ({,} below -100[degree]) even when the solvent is + still fluid. The intensity is greater in polar than in non-polar + solvents. The anils exist in solution in two interconvertible forms; + this is indicated by the presence in the absorption spectrum of two + bands{,} lying in the ultraviolet and visible{,} respectively{,} + the relative intensities of which vary with the experimental conditions. + The emission is the {"}mirror{"} of the long-wavelength absorption + band{,} irrespective of the wavelength of the exciting light. When + the long-wavelength absorption is vanishingly small the result is + an apparently anomalously large Stokes shift. An attempt to find + a long-lived component in the total luminescence was unsuccessful.}, + Author = {Cohen, M. D. and Flavian, S.}, + Date-Added = {2014-05-20 09:12:23 +0000}, + Date-Modified = {2014-05-20 09:12:29 +0000}, + Doi = {10.1039/J29670000317}, + Issue = {0}, + Journal = {J. Chem. Soc. B}, + Pages = {317-321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Topochemistry. Part XXIV. The Luminescence Properties of N-Salicylideneaniline and Related Anils in Solution}, + Url = {http://dx.doi.org/10.1039/J29670000317}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J29670000317}} + +@article{Als90, + Abstract = {Flash-excitation of degassed solutions of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) in an inert solvent leads to the metastable triplet state of + \{HBT\} and to a cis → trans isomerization of the \{HBT\} keto + tautomer. Both processes proceed from the first excited singlet state + of the \{HBT\} keto tautomer, 1K*. The trans-keto tautomer is not + formed below 150 K, whereas the triplet yield increases at lower + temperatures, like the fluorescence yield. Besides fluorescence, + intersystem crossing and cis → trans isomerization, an additional + deactivation channel of 1K* is proposed in order to explain the different + temperature dependencies of the quantum yields of fluorescence and + cis → trans isomerization. It is suggested that in the singlet + ground state the keto-trans isomer decays by a second-order reaction + to the enol form, 1E, by mutual hydrogen exchange: 2 1Ktr → 2 1Etr + → 2 1Ecis. }, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2014-05-20 09:12:00 +0000}, + Date-Modified = {2015-12-04 13:30:07 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {609--616}, + Title = {Triplet State Formation and Cis Trans Isomerization in the Excited Singlet State of the Keto Tautomer of 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Volume = {174}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}} + +@article{Loc11, + Author = {S. Lochbrunner and T. Schultz and M. Schmitt and J. P. Shaffer and M. Z. Zgierski and Albert Stolow}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:52 +0000}, + Doi = {10.1063/1.1345876}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; photoelectron spectra; time resolved spectra; excited states; isomerisation; chemical exchanges; nonradiative transitions; ab initio calculations}, + Number = {6}, + Pages = {2519-2522}, + Publisher = {AIP}, + Title = {Dynamics of Excited-State Proton Transfer Systems via Time-Resolved Photoelectron Spectroscopy}, + Url = {http://link.aip.org/link/?JCP/114/2519/1}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/2519/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1345876}} + +@article{Loc03, + Abstract = { A detailed analysis of the excited-state intramolecular proton transfer + (ESIPT) of 2-(2`-hydroxyphenyl)benzothiazole and the associated + wave packet motion is presented. It is based on the evolution of + the emission spectrum observed by UV--vis pump--probe absorption + measurements with a cross correlation of 35 fs. The rise of the emission + is delayed by 33 fs and reveals the time the wave packet needs to + evolve along the reaction coordinate. Four decisive molecular motions + and their role during the process are identified by the frequencies + and phases extracted from the oscillatory signal contributions. A + novel model is developed that describes the ESIPT as a ballistic + wave packet motion consisting of three major components:  First, + the H-chelate ring contracts by in-plane bending of the whole molecule, + resulting in an acceleration along the corresponding normal mode. + The time scale of the motion is given by the inertia of the participating + atoms. When the ON distance is sufficiently shortened, the electronic + configuration changes, new bonds are formed, and a new equilibrium + geometry results. The molecule is now displaced with respect to this + geometry and begins to oscillate in those modes that have large projections + on the displacement. The proton is shifted passively toward the nitrogen + by the initial contraction of the ring and stays there because of + the electronic configuration change. }, + Author = {Lochbrunner, Stefan and Wurzer, Alexander J. and Riedle, Eberhard}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:46 +0000}, + Doi = {10.1021/jp035203z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035203z}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10580-10590}, + Title = {Microscopic Mechanism of Ultrafast Excited-State Intramolecular Proton Transfer:  A 30-fs Study of 2-(2`-Hydroxyphenyl)benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035203z}} + +@article{Lub13, + Author = {Luber, Sandra and Adamczyk, Katrin and Nibbering, Erik T. J. and Batista, Victor S.}, + Date-Added = {2014-05-20 09:10:55 +0000}, + Date-Modified = {2015-12-03 13:49:19 +0000}, + Doi = {10.1021/jp403342w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403342w}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {5269-5279}, + Title = {Photoinduced Proton Coupled Electron Transfer in 2-(2′-Hydroxyphenyl)-Benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403342w}} + +@article{Ben13, + Abstract = { The synthesis, structural, and optical properties of a series of + luminescent N-alkylated 2-(2′-hydroxyphenyl)benzimidazole (HBI) + or N-arylated 9,10-phenanthroimidazole (HPI) borate complexes are + described. The optical properties of these complexes as well as their + corresponding ligands were evaluated in solution and the solid state. + Efficient emission in the blue-green region was obtained with quantum + yields up to 91% in CH2Cl2 and 27% in the solid state. These emissions + originate from excited state intramolecular proton transfer (ESIPT) + for the ligands and from a singlet excited state for the borate complexes. + }, + Author = {Benelhadj, Karima and Massue, Julien and Retailleau, Pascal and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-05-20 09:10:04 +0000}, + Date-Modified = {2014-05-20 09:10:10 +0000}, + Doi = {10.1021/ol400849a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol400849a}, + Journal = {Org. Lett.}, + Note = {Errata: ibidem, {\bfseries 2014}, \emph{16}, 2298--2298.}, + Number = {12}, + Pages = {2918-2921}, + Title = {2-(2'-Hydroxyphenyl)benzimidazole and 9,10-Phenanthroimidazole Chelates and Borate Complexes: Solution- and Solid-State Emitters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol400849a}} + +@article{Su02, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) reaction dynamics + in o-hydroxyacetophenone (OHAP) has been investigated in a supersonic + molecular beam using femtosecond time-resolved multiphoton ionization + mass spectrometry. The observed transients exhibit a biexponential + decay and a rapidly damped oscillation with a period of ∼600 fs. + The combinations of experimental and theoretical results suggested + that the oscillation is due to a coherent vibrational motion that + follows the molecular transformation from the initial enol configuration + to the final keto form during the ESIPT reaction. }, + Author = {Su, Charlene and Lin, Jui-Ying and Hsieh, Re-Ming R. and Cheng, Po-Yuan}, + Date-Added = {2014-05-20 09:09:14 +0000}, + Date-Modified = {2014-05-20 09:09:19 +0000}, + Doi = {10.1021/jp026944n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp026944n}, + Journal = {J. Phys. Chem. A}, + Number = {50}, + Pages = {11997-12001}, + Title = {Coherent Vibrational Motion during the Excited-State Intramolecular Proton Transfer Reaction in o-Hydroxyacetophenone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp026944n}} + +@article{Dou96, + Abstract = {In this article we discuss the progress made in understanding intermolecular + and intermolecular reactions of proton (or hydrogen-atom) transfer. + Femtosecond real-time probing, together with spectroscopic studies, + in molecular beams are presented with selected examples of reactions. + Reaction rates, tunneling dynamics and the nature of the reaction + coordinate are examined and related to two-state multidimensional + potential energy surfaces.}, + Author = {Abderrazzak Douhal and Francoise Lahmani and Ahmed H. Zewail}, + Date-Added = {2014-05-20 09:09:05 +0000}, + Date-Modified = {2015-12-04 13:30:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {477--498}, + Title = {Proton-Transfer Reaction Dynamics}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Volume = {207}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}} + +@article{Her92, + Author = {Herek, J. L. and Pedersen, S. and Banares, L. and Zewail, A. H.}, + Date-Added = {2014-05-20 09:08:55 +0000}, + Date-Modified = {2014-05-20 09:09:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.463331}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {9046-9061}, + Title = {Femtosecond Real Time Probing of Reactions. IX. Hydrogen Atom Transfer}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.463331}} + +@article{Nsi86, + Author = {Nishiya, Teruhiko and Yamauchi, Seigo and Hirota, Noboru and Baba, Masaaki and Hanazaki, Ichiro}, + Date-Added = {2014-05-20 09:08:33 +0000}, + Date-Modified = {2014-05-20 09:08:38 +0000}, + Doi = {10.1021/j100280a053}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100280a053}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5730-5735}, + Title = {Fluorescence Studies of Intramolecularly Hydrogen-Bonded o-Hydroxyacetophenone, Salicylamide, and Related Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Volume = {90}, + Year = {1986}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100280a053}} + +@article{Hei81, + Author = {Heimbrook, Lou Ann and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.441873}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5201-5203}, + Title = {Dual fluorescence excitation spectra of methyl salicylate in a free jet}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Volume = {75}, + Year = {1981}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.441873}} + +@article{Hei83, + Author = {Heimbrook, LouAnn and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:10 +0000}, + Doi = {10.1021/j100225a022}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100225a022}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {280-289}, + Title = {Lowest Excited Singlet State of Hydrogen-Bonded Methyl Salicylate}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100225a022}} + +@article{Shy03, + Abstract = {Picosecond time-resolved fluorescence spectroscopy has been applied + to the studies of excited-state intramolecular proton transfer (ESIPT) + dynamics in two 4`-(dialkylamino)-3-hydroxyflavone derivatives + (unsubstituted and substituted at the 6-position) in ethyl acetate + and dichloromethane. In all the studied cases, the fluorescence decay + kinetics of both short-wavelength normal (N*) and long-wavelength + tautomer (T*) bands can be characterized by the same two lifetime + components, which are constant over the all wavelength range of the + emission. In the meantime, the preexponential factor of the short-lifetime + component changes its sign, being positive for the N* and negative + for the T* emission band. Moreover, the two preexponential factors + of the T* emission decay are the same in magnitude but opposite in + sign. These features are characteristic of a fast reversible two-state + ESIPT reaction. Reconstruction of time-resolved spectra allows observing + the evolution of these spectra with the appearance, rapid growth, + and stabilization (in less than 200 ps) of the relative intensities + of the two emission bands. A detailed kinetic model was applied for + the analysis of these data, which involved the determination of radiative + and nonradiative decay rate constants of both N* and T* forms and + of forward and reverse rate constants for transitions between them. + We show that ESIPT reaction in the studied conditions occurs on the + scale of tens of picoseconds and thus is uncoupled with dielectric + relaxations in the solvent occurring at subpicosecond times. Moreover, + the radiative and nonradiative deactivation processes were found + to be much slower than the ESIPT reaction, suggesting that the relative + intensities of the two emission bands are mainly governed by the + ESIPT equilibrium. Therefore, both electrochromic and solvatochromic + effects on the relative intensities of the two emission bands in + 4`-(dialkylamino)-3-hydroxyflavones result from the shifts in the + ESIPT equilibrium.}, + Author = {Shynkar, Vasyl V. and Mely, Yves and Duportail, Guy and Piemont, Etienne and Klymchenko, Andrey S. and Demchenko, Alexander P.}, + Date-Added = {2014-05-20 06:43:27 +0000}, + Date-Modified = {2014-05-20 06:43:31 +0000}, + Doi = {10.1021/jp035855n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035855n}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {9522-9529}, + Title = {Picosecond Time-Resolved Fluorescence Studies Are Consistent with Reversible Excited-State Intramolecular Proton Transfer in 4-(Dialkylamino)-3-hydroxyflavones}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035855n}} + +@article{Bad04b, + Abstract = {We studied the mechanisms of excited-state intramolecular proton transfer + (ESIPT) and ground-state back proton transfer (BPT) in 3-hydroxyflavone + (3HF) at cryogenic temperatures. The focus was on substituents that + change the distribution of electronic density on the chromophore + and their influence on these reaction rates. Shpol'skii spectroscopy + was applied for comparative studies of three compounds:  3HF, 3-hydroxy-4`-methoxyflavone + (3HF-4`OMe), and 2-furyl-3-hydroxychromone (3HC--F). By comparing + the spectral bandwidths with those of deuterated analogues, we could + distinguish the lifetime broadening components in the high-resolution + excitation and emission spectra, from which the time constants of + the ESIPT and BPT reactions were calculated. The time constants for + the ESIPT reaction were 0.093 ps for 3HF, 0.21 ps for 3HF-4`OMe, + and slower than 0.6 ps for 3HC--F. For the same compounds, the BPT + rates were 0.21, 0.47, and >2 ps, respectively. No change in bandwidth + was observed over the temperature range 4--20 K, in agreement with + a tunneling mechanism. Estimates for the barrier heights and proton-transfer + distances are given. In addition, a systematic change in O--H bond + strengths between ground and excited states was calculated from the + isotope effect, observed as the shifts of the 0--0 bands in the + excitation and emission spectra upon deuteration. The substantial + effect of electron donating substituents on the rates of ESIPT and + BPT reactions is in agreement with these changes.}, + Author = {Bader, Arjen N. and Pivovarenko, Vasyl G. and Demchenko, Alexander P. and Ariese, Freek and Gooijer, Cees}, + Date-Added = {2014-05-20 06:43:00 +0000}, + Date-Modified = {2014-05-20 06:43:09 +0000}, + Doi = {10.1021/jp048925e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048925e}, + Journal = {J. Phys. Chem. B}, + Number = {29}, + Pages = {10589-10595}, + Title = {Excited State and Ground State Proton Transfer Rates of 3-Hydroxyflavone and Its Derivatives Studied by Shpol'skii Spectroscopy: The Influence of Redistribution of Electron Density}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048925e}} + +@article{Ash10, + Author = {Ash, Sankarlal and De, SankarPrasad and Pyne, Santanu and Misra, Ajay}, + Date-Added = {2014-05-20 06:42:38 +0000}, + Date-Modified = {2014-05-20 06:42:48 +0000}, + Doi = {10.1007/s00894-009-0578-y}, + Issn = {1610-2940}, + Journal = {J. Mol. Mod.}, + Keywords = {B3LYP; DFT; Excited state intramolecular proton transfer; 3-hydroxy-flavone; Potential energy}, + Language = {English}, + Number = {5}, + Pages = {831-839}, + Publisher = {Springer-Verlag}, + Title = {Excited State Intramolecular Proton Transfer in 3-Hydroxy Flavone and 5-Hydroxy Flavone: A DFT Based Comparative Study}, + Url = {http://dx.doi.org/10.1007/s00894-009-0578-y}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-009-0578-y}} + +@article{Pot04, + Abstract = {The absorption and fluorescence properties of three monoaza crown + ether (either 15-crown-5 or 18-crown-6 substituted at the 4′-position) + 3-hydroxy- and 3-methoxy-flavone compounds in the presence of protons, + alkali metal and alkaline earth cations are reported. The corresponding + 4′-dimethylamino-flavones were also studied for comparison. All + the compounds protonate in moderate acid (tens of mM H+) with significant + changes in emission only being observed for the 3-methoxy derivatives. + The crown ether compounds bind the alkaline earths with binding constants + of the order of 104 dm3 mol--1 and with two moles of metal + ion being bound at high concentrations.}, + Author = {Xavier Poteau and Ginagunta Saroja and Cathrin Spies and Robert G Brown}, + Date-Added = {2014-05-20 06:42:24 +0000}, + Date-Modified = {2015-12-03 13:49:49 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {431-439}, + Title = {The Photophysics of Some 3-Hydroxyflavone Derivatives in the Presence of Protons, Alkali Metal and Alkaline Earth Cations}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Volume = {162}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}} + +@article{Ito82, + Author = {Itoh, Michiya and Tokumura, Kunihiro and Tanimoto, Yoshifumi and Okada, Yoko and Takeuchi, Hiroshi and Obi, Kinichi and Tanaka, Ikuzo}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:57 +0000}, + Doi = {10.1021/ja00379a017}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00379a017}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4146-4150}, + Title = {Time-Resolved and Steady-State Fluorescence Studies of the Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Volume = {104}, + Year = {1982}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00379a017}} + +@article{Ito83, + Author = {Itoh, Michiya and Fujiwara, Yoshihisa}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:59 +0000}, + Doi = {10.1021/j100246a002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100246a002}, + Journal = {J. Phys. Chem.}, + Number = {23}, + Pages = {4558-4560}, + Title = {Two-Step Laser Excitation Fluorescence Study of the Ground- and Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100246a002}} + +@article{Cho93, + Author = {Chou, Pi Tai and Martinez, Marty L. and Clements, John H.}, + Date-Added = {2014-05-20 06:41:05 +0000}, + Date-Modified = {2014-05-20 06:41:13 +0000}, + Doi = {10.1021/j100113a024}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100113a024}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2618-2622}, + Title = {Reversal of Excitation Behavior of Proton-Transfer vs. Charge-Transfer by Dielectric Perturbation of Electronic Manifolds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100113a024}} + +@article{Mcm84, + Abstract = {The isolated-site low-temperature crystal matrix (dilute solutions + in heptane and in octane) ( Shpol ' skii matrix) is shown to be operative + for the spectroscopic study of 3- hydroxyflavone luminescence. The + observed luminescence is demonstrated to be unique proton-transfer + fluorescence from the excited tautomer. A separate study at higher + concentrations of aggregated molecule luminescence and excitation + spectra distinguishes these for 3- hydroxyflavone from isolated-molecule + spectra. The application of the Shpol ' skii matrix low-temperature + spectroscopy technique is suggested for other large heteroaromatic + molecules, such as biomolecules containing polar groups that impart + low solubility in nonaqueous solvents.}, + Author = {McMorrow, D and Kasha, M}, + Date-Added = {2014-05-20 06:40:40 +0000}, + Date-Modified = {2014-05-20 06:40:47 +0000}, + Eprint = {http://www.pnas.org/content/81/11/3375.full.pdf+html}, + Journal = {Proc. Natl. Acad. Sci. USA}, + Number = {11}, + Pages = {3375-3378}, + Title = {Proton-Transfer Spectroscopy of 3-Hydroxyflavone in an Isolated-Site Crystal Matrix}, + Url = {http://www.pnas.org/content/81/11/3375.abstract}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://www.pnas.org/content/81/11/3375.abstract}} + +@article{Fel82, + Author = {Felker, P. M. and Lambert, Wm. R. and Zewail, A. H.}, + Date-Added = {2014-05-20 06:39:12 +0000}, + Date-Modified = {2014-05-20 06:39:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.443943}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1603-1605}, + Title = {Picosecond Excitation of Jet Cooled Hydrogen Bonded Systems: Dispersed Fluorescence and Time Resolved Studies of Methyl Salicylate}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.443943}} + +@article{Sen79, + Abstract = {The yellow-green luminescence of 3-hydroxyflavone and quercetin at + room temperature in solution arises from a tautomer of the molecules + produced by excited state proton-transfer across a barrier in the + double-minimum hydrogen-bonding potential. At 77 K in 2-methylbutane + rigid matrix, a normal UV-violet fluorescence is observed in correspondence + with the \{UV\} absorption. Excitation spectra and deuteration effects + confirm the mechanism.}, + Author = {Pradeep K. Sengupta and Michael Kasha}, + Date-Added = {2014-05-20 06:38:57 +0000}, + Date-Modified = {2014-05-20 06:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {382-385}, + Title = {Excited State Proton-Transfer Spectroscopy of 3-Hydroxyflavone and Quercetin}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Volume = {68}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}} + +@article{Lah97, + Abstract = { The influence of methyl and methoxy substitution in the para position + of the phenolic OH functional group on the intramolecular proton-transfer + properties of electronically excited salicylic acid (ESIPT) has been + investigated both in solution and in the isolated gas-phase conditions + provided by supersonic cooling. The dual fluorescence observed for + 5-methylsalicylic acid (5-MeSA) in alkane solutions has been attributed + for its blue part to the excited tautomer resulting from the intramolecular + proton-transfer process and for its UV component to the dimer. A + single fluorescence emission peaking at 400 nm is observed in alkane + solutions of 5-methoxysalicylic acid (5-MeOSA). In the presence of + proton acceptors such as diethyl ether, the 5-MeSA solution emits + only in the blue region while 5-MeOSA exhibits two fluorescence bands + at 400 and 475 nm. This behavior shows that the ESIPT process is + promoted by complexation with proton-accepting molecules. In the + supersonic expansion, the excitation and dispersed emission spectra + of 5-MeSA are very similar to those previously observed for unsubstituted + salicylic acid and show that the ESIPT mechanism takes place without + barrier, in agreement with the model of a distorted potential surface + in the excited state. In contrast, the 5-MeOSA excitation and dispersed + fluorescence spectra present a mirror-image relationship that indicates + that the molecule keeps a similar geometry in the ground and excited + state. In this case the ESIPT reaction is prevented. Complexation + with diethyl ether and acetone does not give rise to a dual fluorescence + as in solutions but results in a broad emission extending toward + the visible. This result may be explained by a modification of the + excited potential energy surface along the tautomerization coordinate + without introducing an energy barrier in the proton-transfer reaction. + }, + Author = {Lahmani, F. and Zehnacker-Rentien, A.}, + Date-Added = {2014-05-20 06:37:22 +0000}, + Date-Modified = {2014-05-20 06:37:27 +0000}, + Doi = {10.1021/jp9712516}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9712516}, + Journal = {J. Phys. Chem. A}, + Number = {35}, + Pages = {6141-6147}, + Title = {Effect of Substitution on the Photoinduced Intramolecular Proton Transfer in Salicylic Acid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Volume = {101}, + Year = {1997}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9712516}} + +@article{Bis95c, + Author = {Bisht, Prem B. and Petek, Hrvoje and Yoshihara, Keitaro and Nagashima, Umpei}, + Date-Added = {2014-05-20 06:37:00 +0000}, + Date-Modified = {2014-05-20 06:37:10 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470565}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5290-5307}, + Title = {Excited State Enol-Keto Tautomerization in Salicylic Acid: A Supersonic Free Jet Study}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470565}} + +@article{Muh96, + Abstract = {Resonant two-color photoionization spectroscopy has been used for + the first time to study a compound which exhibits an enol → keto + reaction after electronic excitation. Detecting only photoelectrons + with zero kinetic energy (ZEKE), we observe two energy thresholds + for ionization from selected vibronic levels of the jet-cooled molecule. + The thresholds are assigned to the excited enol and keto forms. The + implications for the ultrafast time-resolved spectroscopy of the + reaction are discussed.}, + Author = {A. Muhlpfordt and U. Even and N.P. Ernsting}, + Date-Added = {2014-05-20 06:31:50 +0000}, + Date-Modified = {2014-05-20 06:31:55 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {178-184}, + Title = {Zero-Kinetic-Energy Photoelectron Spectroscopy and Excited-State Intramolecular Proton Transfer in a Double Benzoxazole}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Volume = {263}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}} + +@article{Pad13c, + Author = {Patil, V. S. and Padalkar, V. S. and Tathe, A. B. and Gupta, V. D. and Sekar, N.}, + Date-Added = {2014-05-20 06:02:03 +0000}, + Date-Modified = {2014-05-20 06:02:08 +0000}, + Journal = {J. Fluoresc.}, + Pages = {1019-1029}, + Volume = {23}, + Year = {2013}} + +@article{Pad13b, + Author = {Padalkar, V. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:41 +0000}, + Date-Modified = {2014-05-20 06:01:51 +0000}, + Journal = {Proc. Comput. Sci.}, + Pages = {797-805}, + Volume = {18}, + Year = {2013}} + +@article{Wan09, + Author = {Wang, R. and Liu, D. and Xu, K. and Li, J.}, + Date-Added = {2014-05-20 06:01:23 +0000}, + Date-Modified = {2014-05-20 06:01:26 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {61-69}, + Volume = {205}, + Year = {2009}} + +@article{Pad14, + Author = {Padalkar, V. S. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:02 +0000}, + Date-Modified = {2014-05-20 06:01:08 +0000}, + Journal = {J. Luminesc.}, + Pages = {527-538}, + Volume = {146}, + Year = {2014}} + +@article{Rod05b, + Author = {Rodembusch, F. S. and Leusin, F. P. and da Costa Medina, L. F. and Brandelli, A. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:33 +0000}, + Date-Modified = {2014-05-20 06:00:44 +0000}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {254-259}, + Volume = {4}, + Year = {2005}} + +@article{Rod07b, + Author = {Rodembusch, F. S. and Leusin, F. P. and Campo, L. F. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:07 +0000}, + Date-Modified = {2014-05-20 06:00:16 +0000}, + Journal = {J. Luminesc.}, + Pages = {728-734}, + Volume = {126}, + Year = {2007}} + +@article{Rod05, + Author = {Rodembusch, F. S. and Leusin, F. P. and Bordignon, L. B. and Gallas, M. R. and Stefani, V.}, + Date-Added = {2014-05-20 05:59:45 +0000}, + Date-Modified = {2014-05-20 05:59:49 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {81-92}, + Volume = {173}, + Year = {2005}} + +@article{Seo05, + Author = {Seo, J. and Kim, S. and Park, S. and Park, S. Y.}, + Date-Added = {2014-05-20 05:59:07 +0000}, + Date-Modified = {2014-05-20 05:59:21 +0000}, + Journal = {Bull. Korean. Chem. Soc.}, + Pages = {1706-1710}, + Volume = {26}, + Year = {2005}} + +@article{Cat92, + Author = {Catalan, J. and Mena, E. and Meutermans, W. and Elguero, J.}, + Date-Added = {2014-05-16 10:22:45 +0000}, + Date-Modified = {2014-05-16 10:22:55 +0000}, + Doi = {10.1021/j100188a013}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100188a013}, + Journal = {J. Phys. Chem.}, + Number = {9}, + Pages = {3615-3621}, + Title = {Solvatochromism of a typical merocyanine: stilbazolium betaine and its 2,6-di-tert-butyl derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100188a013}} + +@article{Che14, + Author = {Chen, Kathy J. and Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2014-05-15 11:31:27 +0000}, + Date-Modified = {2014-05-15 11:31:37 +0000}, + Doi = {10.1021/jp412071e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp412071e}, + Journal = {J. Phys. Chem. C}, + Number = {8}, + Pages = {4334-4345}, + Title = {Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp412071e}} + +@article{Sak05b, + Author = {Sakai, Ken Ichi and Tsuzuki, Takeo and Itoh, Yoshihiro and Ichikawa, Musubu and Taniguchi, Yoshio}, + Date-Added = {2014-05-14 14:49:02 +0000}, + Date-Modified = {2015-12-04 11:44:03 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1868885}, + Eid = 081103, + Journal = {Appl. Phys. Lett.}, + Number = {8}, + Pages = {081103}, + Title = {Using proton-transfer laser dyes for organic laser diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Volume = {86}, + Year = {2005}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1868885}} + +@article{Par05, + Author = {Park, Sanghyuk and Kwon, Oh-Hoon and Kim, Sehoon and Park, Sangwoo and Choi, Moon-Gun and Cha, Myoungsik and Park, Soo Young and Jang, Du-Jeon}, + Date-Added = {2014-05-14 14:45:18 +0000}, + Date-Modified = {2014-05-14 14:45:31 +0000}, + Doi = {10.1021/ja0508727}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0508727}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16011371}, + Number = {28}, + Pages = {10070-10074}, + Title = {Imidazole-Based Excited-State Intramolecular Proton-Transfer Materials:  Synthesis and Amplified Spontaneous Emission from a Large Single Crystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0508727}} + +@article{Che12d, + Abstract = {By using the substituent effect to tune the palladium(ii)-involved reactivity{,} a new probe is found to respond quantitatively to Pd(ii). Unexpectedly{,} the probe gave an emission band in the desirable near-infrared (NIR) region (780 nm){,} thus providing the first NIR sensor for palladium detection.}, + Author = {Chen, Weihua and Wright, Brian D. and Pang, Yi}, + Date-Added = {2014-05-14 14:42:48 +0000}, + Date-Modified = {2014-05-14 14:43:03 +0000}, + Doi = {10.1039/C2CC30240C}, + Issue = {32}, + Journal = {Chem. Commun.}, + Pages = {3824-3826}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rational design of a NIR-emitting Pd(ii) sensor via oxidative cyclization to form a benzoxazole ring}, + Url = {http://dx.doi.org/10.1039/C2CC30240C}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC30240C}} + +@article{Pat13, + Author = {Vikas S. Patil and Vikas S. Padalkar and Abhinav B. Tathe and N. Sekar}, + Date-Added = {2014-05-14 14:40:20 +0000}, + Date-Modified = {2014-05-14 14:40:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT}, + Number = {3}, + Pages = {507 - 517}, + Title = {ESIPT-inspired benzothiazole fluorescein: Photophysics of microenvironment pH and viscosity}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}} + +@misc{zzz-clr-3, + Date-Added = {2014-05-05 16:35:08 +0000}, + Date-Modified = {2014-05-05 16:35:08 +0000}, + Note = {These values are the cLR-LR fluorescence energy differences determined on optimal LR geometries.}} + +@misc{zzz-clr-2, + Date-Added = {2014-04-17 12:16:23 +0000}, + Date-Modified = {2014-04-17 12:16:23 +0000}, + Note = {Note that for butadiene, the first excited-state is not planar, but this contraint was applied to avoid problematic convergence of the calculations.}} + +@article{Cha14, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-04-15 06:58:51 +0000}, + Date-Modified = {2014-07-01 15:27:56 +0000}, + Doi = {10.1007/s00214-014-1456-y}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {BORICO; Dyes; Vibronic effects; Time-dependent density functional theory}, + Language = {English}, + Number = {3}, + Pages = {1456}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Optical Signatures of Borico Dyes: a TD-DFT Analysis}, + Url = {http://dx.doi.org/10.1007/s00214-014-1456-y}, + Volume = {133}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-014-1456-y}} + +@article{Jac11f, + Author = {Jacquemin, Denis}, + Date-Added = {2014-04-10 08:54:46 +0000}, + Date-Modified = {2014-04-10 08:54:55 +0000}, + Doi = {10.1021/jp200940x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp200940x}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2442-2445}, + Title = {New Cyanine Dyes or Not? Theoretical Insights for Model Chains}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp200940x}} + +@article{Bou14, + Author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-04-08 13:39:13 +0000}, + Date-Modified = {2014-04-08 13:39:25 +0000}, + Doi = {10.1021/ct401101u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct401101u}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1212-1218}, + Title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe--Salpeter Approach}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct401101u}} + +@article{Jor12, + Author = {Jorgensen, William L. and Schyman, Patric}, + Date-Added = {2014-03-28 07:47:08 +0000}, + Date-Modified = {2014-03-28 07:48:17 +0000}, + Doi = {10.1021/ct300180w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300180w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3895-3901}, + Title = {Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300180w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300180w}} + +@article{dalton, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebjorn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, Pal and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H\"attig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and Hoyvik, Ida-Marie and Iozzi, Maria Francesca and Jansik, Branislav and Jensen, Hans Jorgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, Jogvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Thogersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:12:27 +0000}, + Date-Modified = {2020-01-22 14:21:05 +0100}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {269--284}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Jon96, + Author = {Jonsson, Dan and Norman, Patrick and Luo, Yi and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:11:49 +0000}, + Date-Modified = {2014-03-26 10:12:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.471911}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {581-587}, + Title = {Response theory for static and dynamic polarizabilities of excited states}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.471911}} + +@article{Dal13, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H\"attig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:10:41 +0000}, + Date-Modified = {2020-01-23 15:32:59 +0100}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {n/a--n/a}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Sad91, + Author = {Sadlej, AndrzejJ.}, + Date-Added = {2014-03-26 10:09:19 +0000}, + Date-Modified = {2014-03-26 10:09:27 +0000}, + Doi = {10.1007/BF01127101}, + Issn = {0040-5744}, + Journal = {Theor. Chim. Acta}, + Keywords = {Polarized basis sets; Molecular electric properties; Dipole moments and polarizabilities of the second-row hydrides; Basis set polarization approach}, + Language = {English}, + Number = {2}, + Pages = {123-140}, + Publisher = {Springer-Verlag}, + Title = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties}, + Url = {http://dx.doi.org/10.1007/BF01127101}, + Volume = {79}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01127101}} + +@article{Ruu04, + Author = {Ruud, Kenneth and Mennucci Benedetta and Cammi Roberto and Frediani Luca}, + Date-Added = {2014-03-26 10:06:29 +0000}, + Date-Modified = {2014-03-26 10:07:07 +0000}, + Issue = {3}, + Journal = {J. Comput. Methods Sc. Eng.}, + Pages = {381--397}, + Title = {The calculation of excited-state polarizabilities of solvated molecules}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {4}, + Year = {2004}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Fer10, + Author = {Ferrighi, Lara and Frediani, Luca and Ruud, Kenneth}, + Date-Added = {2014-03-26 10:05:12 +0000}, + Date-Modified = {2014-03-26 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3291026}, + Eid = {024107}, + Journal = {J. Chem. Phys.}, + Pages = {024107}, + Title = {Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3291026}} + +@article{Gup10, + Author = {Gupta, Kartick and Ghanty, Tapan K. and Ghosh, Swapan K.}, + Date-Added = {2014-03-26 10:04:11 +0000}, + Date-Modified = {2014-03-26 10:04:25 +0000}, + Doi = {10.1039/B916502A}, + Issue = {12}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2929--2934}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state polarizabilities of methanol clusters}, + Url = {http://dx.doi.org/10.1039/B916502A}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B916502A}} + +@article{Car13, + Author = {Caricato, Marco}, + Date-Added = {2014-03-26 10:01:59 +0000}, + Date-Modified = {2014-03-26 10:02:28 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4821087}, + Eid = 114103, + Journal = {J. Chem. Phys.}, + Pages = {114103}, + Title = {Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4821087}} + +@article{Fis12, + Author = {Fi{\v{s}}anov{\'a}, Jana and {\v C}ernu{\v s}{\'a}k, Ivan and Kell{\"o}, Vladim{\'\i}r}, + Date-Added = {2014-03-26 09:59:54 +0000}, + Date-Modified = {2014-03-26 10:00:07 +0000}, + Doi = {10.1007/s00894-012-1477-1}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {α,β-unsaturated carbonyl group; Biological activity; Dipole moments and polarizabilities; 2-cyclopenten-1-one; Electronic excited states; Model IR spectra; Vertical and adiabatic excitation energies}, + Language = {English}, + Number = {10}, + Pages = {4751--4759}, + Publisher = {Springer-Verlag}, + Title = {Ab initio calculations of molecular properties of low--lying electronic states of 2--cyclopenten--1--one -- link with biological activity}, + Url = {http://dx.doi.org/10.1007/s00894-012-1477-1}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-012-1477-1}} + +@article{Pas12, + Author = {Pa{\v s}teka, Luk{\'a}{\v s} F. and Melicher{\v c}{\'\i}k, Miroslav and Neogr{\'a}dy, Pavel and Urban, Miroslav}, + Date-Added = {2014-03-26 09:59:32 +0000}, + Date-Modified = {2019-08-19 14:07:18 +0200}, + Doi = {10.1080/00268976.2012.668970}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268976.2012.668970}, + Journal = {Mol. Phys.}, + Number = {18}, + Pages = {2219--2237}, + Title = {CASPT2 and CCSD(T) Calculations of Dipole Moments and Polarizabilities of Acetone in Excited States}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268976.2012.668970}} + +@article{Plu12, + Author = {Pluta, T. and Kolaski, M. and Medved', M. and Budz{\'a}k, {\v S}.}, + Date-Added = {2014-03-26 09:58:03 +0000}, + Date-Modified = {2014-03-26 09:58:45 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {24--29}, + Title = {Dipole moment and polarizability of the low-lying excited states of uracil}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Volume = {546}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}} + +@article{Pon83, + Author = {Ponder, M. and Mathies, R.}, + Date-Added = {2014-03-26 09:57:32 +0000}, + Date-Modified = {2014-03-26 09:58:58 +0000}, + Doi = {10.1021/j150643a010}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j150643a010}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {5090--5098}, + Title = {Excited-state polarizabilities and dipole moments of diphenylpolyenes and retinal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j150643a010}} + +@article{Mar13, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2014-03-26 09:56:36 +0000}, + Date-Modified = {2014-03-26 09:56:51 +0000}, + Doi = {10.1021/ct400329u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400329u}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3649--3659}, + Title = {Uniform Treatment of Solute--Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400329u}} + +@article{Rei94, + Author = {Reichardt, Christian}, + Date-Added = {2014-03-26 09:56:11 +0000}, + Date-Modified = {2014-03-26 09:56:26 +0000}, + Doi = {10.1021/cr00032a005}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00032a005}, + Journal = {Chem. Rev.}, + Number = {8}, + Pages = {2319--2358}, + Title = {Solvatochromic Dyes as Solvent Polarity Indicators}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Volume = {94}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00032a005}} + +@article{Bub97, + Author = {Bublitz, Gerold U. and Boxer, Steven G.}, + Date-Added = {2014-03-26 09:54:24 +0000}, + Date-Modified = {2014-03-26 09:54:48 +0000}, + Journal = {Ann. Rev. Phys. Chem.}, + Pages = {213--242}, + Title = {Stark spectroscopy: applications in chemistry, biology, and materials science}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {48}, + Year = {1997}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Li10b, + Abstract = {Density functional theory is now the method of choice for calculating the electronic structure of complex systems{,} and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange-correlation energy. In the present paper we consider TDDFT calculations of electronic excitation energies and oscillator strengths. We show that the M06-2X and M08-HX density functionals perform as well as and better than the range-separated CAM-B3LYP functional for charge transfer excitations with intermediate spatial overlap but have better performance for bond energies{,} noncovalent interactions{,} and chemical reaction barrier heights for representative systems; we conclude that M06-2X and M08-HX should be preferred for studies requiring the exploration of potential energy surfaces as well as electronic excitation energies{,} provided that those excitations with the longest-range charge transfer are excluded.}, + Author = {Li, Ruifang and Zheng, Jingjing and Truhlar, Donald G.}, + Date-Added = {2014-03-20 07:15:34 +0000}, + Date-Modified = {2014-05-05 16:21:28 +0000}, + Doi = {10.1039/C0CP00549E}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {12697--12701}, + Publisher = {The Royal Society of Chemistry}, + Title = {Density Functional Approximations for Charge Transfer Excitations with Intermediate Spatial Overlap}, + Url = {http://dx.doi.org/10.1039/C0CP00549E}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP00549E}} + +@article{Chi14a, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Mennucci, Benedetta and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-03-11 16:11:00 +0000}, + Date-Modified = {2014-03-11 16:11:00 +0000}, + Doi = {10.1021/ct4009848}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4009848}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {805-815}, + Title = {Optical Signatures of OBO Fluorophores: A Theoretical Analysis}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4009848}} + +@article{Lau14, + Author = {Laurent, A. D. and Adamo, C. and Jacquemin, D.}, + Date-Added = {2014-03-10 13:59:52 +0000}, + Date-Modified = {2014-06-26 09:08:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {28}, + Pages = {14334--14356}, + Title = {Dye Chemistry with Time-Dependent Density Functional Theory}, + Volume = {16}, + Year = {2014}} + +@article{Sin87, + Author = {Sinha, H. K. and Dogra, S. K. and Krishnamurthy, M.}, + Date-Added = {2014-03-09 09:10:30 +0000}, + Date-Modified = {2014-03-09 09:11:41 +0000}, + Journal = {Bull. Chem. Soc. Jpn.}, + Pages = {4401--4407}, + Title = {Excited-State and Ground-State Proton-Transfer Reactions in 5-Aminoindole}, + Volume = {60}, + Year = {1987}} + +@article{Sen00, + Author = {Bidisa Sengupta and Jayanti Guharay and Pradeep K Sengupta}, + Date-Added = {2014-03-06 15:39:30 +0000}, + Date-Modified = {2014-03-06 15:39:48 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Low temperature emission}, + Number = {6}, + Pages = {1213--1221}, + Title = {Luminescence behaviour of 5-hydroxyindole in different environments}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Volume = {56}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}} + +@article{Jen98b, + Abstract = {Electropolymerisation of the 5-substituted indole monomers{,} 5-cyanoindole{,} indole-5-carboxylic acid{,} 5-chloroindole{,} 5-bromoindole and 5-methoxyindole results in a redox-active film consisting of a cyclic trimer and chains of linked cyclic trimer (polymer). The monomer{,} trimer and polymer species are fluorescent and have been studied using steady state fluorescence spectroscopy in solution at room temperature. The excitation and emission spectra of the trimer species show a significant shift to longer wavelength compared to the monomer{,} consistent with the greater extent of electron delocalisation. The emission properties of the 5-substituted indole monomers are very dependent upon solvent polarity and the nature of the 5-substituent; in contrast{,} the trimer species show little dependence. Controlling the electrochemical conditions allows variation of the relative proportions of trimer and polymer species. The excitation and emission spectra of the polymer species are shifted to longer wavelength{,} are broader and are of lower intensity than those of the trimer.}, + Author = {Jennings, Peter and Jones, Anita C. and Mount, Andrew R.}, + Date-Added = {2014-03-06 15:21:23 +0000}, + Date-Modified = {2014-03-06 15:21:34 +0000}, + Doi = {10.1039/A806721J}, + Issue = {24}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {3619-3624}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescence properties of electropolymerised 5-substituted indoles in solution}, + Url = {http://dx.doi.org/10.1039/A806721J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A806721J}} + +@phdthesis{Sun74, + Author = {Sun, M.}, + Date-Added = {2014-03-06 12:44:55 +0000}, + Date-Modified = {2014-03-06 12:45:46 +0000}, + School = {Texas Tech University}, + Title = {The excited state dipole moments and high resolution luminescence spectroscopy of indoles}, + Year = {1974}} + +@article{Uch02b, + Abstract = {Nine 5-substituted benzofurazans including the non-substituted benzofurazan were synthesized{,} and measurements of the fluorescence{,} photolysis{,} transient absorption{,} and time-resolved thermal lensing signal were performed in order to understand the relaxation processes of these compounds. The results indicated that the main relaxation process was a photoreaction from an excited singlet state and the rate of the primary bond cleavage in the excited state tended to increase in the compound in which the S2 ? S0 absorption band is located close to the S1 ? S0 absorption band. These results suggest that the reactive state might be the S2 state{,} and that the interaction between the S1 and S2 states promotes the photoreaction. The separation of the S1 state from the S2 state decreases the rate of photoreaction{,} resulting in an increase in the [capital Phi]f values. The [capital Phi]f values of the 5-substituted benzofurazans in cyclohexane and acetonitrile were compared with their [capital Delta]E(S1{,} S2) (energy gap between the S1 and S2 states) values calculated by using a combination of AM1(EXCITED) and AM1-CAS/CI(CI = 6) for geometric optimization and calculation of the energy levels{,} respectively. The [capital Delta]E(S1{,} S2) values correlated well with the [capital Phi]f values in each solvent{,} thus enabling us to predict the fluorescence properties of the 5-substituted benzofurazans based on their chemical structures.}, + Author = {Uchiyama, Seiichi and Takehira, Kazuyuki and Kohtani, Shigeru and Santa, Tomofumi and Nakagaki, Ryoichi and Tobita, Seiji and Imai, Kazuhiro}, + Date-Added = {2014-03-06 09:23:43 +0000}, + Date-Modified = {2014-03-06 09:23:50 +0000}, + Doi = {10.1039/B202367A}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4514-4522}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical study of 5-substituted benzofurazan compounds as fluorogenic probes}, + Url = {http://dx.doi.org/10.1039/B202367A}, + Volume = {4}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202367A}} + +@article{Duu61, + Author = {van Duuren, B. L.}, + Date-Added = {2014-03-06 09:14:45 +0000}, + Date-Modified = {2014-03-06 09:15:12 +0000}, + Doi = {10.1021/jo01066a079}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo01066a079}, + Journal = {J. Org. Chem.}, + Number = {8}, + Pages = {2954--2960}, + Title = {Solvent Effects in the Fluorescence of Indole and Substituted Indoles1}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Volume = {26}, + Year = {1961}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo01066a079}} + +@article{Pap08, + Author = {Pappenfus, Ted M. and Hermanson, Bethany J. and Helland, Tyler J. and Lee, Garett G. W. and Drew, Steven M. and Mann, Kent R. and McGee, Kari A. and Rasmussen, Seth C.}, + Date-Added = {2014-02-27 08:05:07 +0000}, + Date-Modified = {2014-02-27 08:05:14 +0000}, + Doi = {10.1021/ol8002018}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8002018}, + Journal = {Org. Lett.}, + Note = {PMID: 18348567}, + Number = {8}, + Pages = {1553-1556}, + Title = {Reduced Band Gap Dithieno[3,2-b:2`,3`-d]pyrroles: New n-Type Organic Materials via Unexpected Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8002018}} + +@article{Xia05, + Author = {Xiao, Kai and Liu, Yunqi and Qi, Ting and Zhang, Wei and Wang, Fang and Gao, Jianhua and Qiu, Wenfeng and Ma, Yongqiang and Cui, Guanglei and Chen, Shiyan and Zhan, Xiaowei and Yu, Gui and Qin, Jingui and Hu, Wenping and Zhu, Daoben}, + Date-Added = {2014-02-27 07:58:30 +0000}, + Date-Modified = {2014-02-27 07:58:38 +0000}, + Doi = {10.1021/ja052816b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja052816b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16173758}, + Number = {38}, + Pages = {13281-13286}, + Title = {A Highly Ï€-Stacked Organic Semiconductor for Field-Effect Transistors Based on Linearly Condensed Pentathienoacene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja052816b}} + +@article{Yan14, + Author = {Yanai, Naoyuki and Mori, Takamichi and Shinamura, Shoji and Osaka, Itaru and Takimiya, Kazuo}, + Date-Added = {2014-02-26 16:28:38 +0000}, + Date-Modified = {2014-02-27 16:32:06 +0000}, + Doi = {10.1021/ol403234q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403234q}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {240-243}, + Title = {Dithiophene-Fused Tetracyanonaphthoquinodimethanes (DT-TNAPs): Synthesis and Characterization of Ï€-Extended Quinoidal Compounds for n-Channel Organic Semiconductor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403234q}} + +@article{Sun14, + Author = {Sun, H. and Autschbach, J.}, + Date-Added = {2014-02-22 02:40:24 +0000}, + Date-Modified = {2014-07-15 08:13:07 +0000}, + Journal = jctc, + Owner = {jochena}, + Pages = {1035--1047}, + Timestamp = {2014.01.28}, + Title = {Electronic energy gaps for $\pi$-conjugated oligomers and polymers calculated with density functional theory}, + Url = {http://dx.doi.org/10.1021/ct4009975}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4009975}} + +@misc{zzz-clr-1, + Date-Added = {2014-02-19 10:45:57 +0000}, + Date-Modified = {2014-02-19 10:45:57 +0000}, + Note = {We have used ethylene as test molecule. We have first checked that the computed forces actually corresponded to numerical derivatives of the cLR performed by hand. Next we have performed a manual scan of the double bond length with vertical cLR and confirmed that the minimal point was indeed the one reached at the end of the corresponding geometry optimization.}} + +@article{Gle13, + Author = {Gledhill, Jonathan D. and Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2014-02-15 12:22:27 +0000}, + Date-Modified = {2014-02-15 12:22:35 +0000}, + Doi = {10.1021/ct400592a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400592a}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4414-4420}, + Title = {Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400592a}} + +@misc{zzz-clr-7, + Date-Added = {2014-02-11 15:32:57 +0000}, + Date-Modified = {2014-09-25 09:32:19 +0000}, + Note = {Those calculations have been performed with the 6-311+G(2d,p) atomic basis set, considering PBE0/6-31G(d) geometries and varying the functional used to determine the vertical emission energies.}} + +@article{Ban85c, + Author = {Banerjee, A. and Adams, N. and Simons, J. and Shepard, R.}, + Date-Added = {2014-02-11 15:29:24 +0000}, + Date-Modified = {2014-02-11 15:30:15 +0000}, + Journal = JPC, + Pages = {52--57}, + Title = {Search for Stationary Points on Surfaces}, + Volume = 89, + Year = 1985} + +@article{Chi14b, + Author = {Chibani, Siwar and Laurent, Adele D. and Blondel, Aymeric and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-02-11 15:09:17 +0000}, + Date-Modified = {2014-05-11 10:51:57 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1848-1851}, + Title = {Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Volume = {10}, + Year = {2014}} + +@article{Shi10c, + Abstract = { In this paper we present the synthesis, structures, characterization, and applications to field-effect transistors (FETs) of naphtho[1,2-b:5,6-b′]dithiophene (NDT) and -diselenophene (NDS) derivatives. Treatment of 1,5-dichloro-2,6-diethynylnaphthalenes, easily derived from commercially available 2,6-dihydroxynaphthalene, with sodium chalcogenide afforded a straightforward access to NDTs and NDSs including the parent and dioctyl and diphenyl derivatives. Physicochemical evaluations of NDT and NDS derivatives showed that these heteroarenes have a similar electronic structure with isomeric [1]benzothieno[2,3-b][1]benzothiophene (BTBT) and [1]benzoselenopheneno[2,3-b][1]benzoselenophene (BSBS) derivatives, respectively. Although attempts to fabricate solution-processed field-effect transistors (FETs) with soluble dioctyl-NDT (C8-NDT) and -NDS (C8-NDS) failed, diphenyl derivatives (DPh-NDT and DPh-NDS) afforded vapor-processed FETs showing field-effect mobility as high as 0.7 cm2 V--1 s--1. These results indicated that NDT and NDS are new potential heteroarene core structures for organic semiconducting materials. }, + Author = {Shinamura, Shoji and Miyazaki, Eigo and Takimiya, Kazuo}, + Date-Added = {2014-02-07 16:44:27 +0000}, + Date-Modified = {2014-02-27 16:32:31 +0000}, + Doi = {10.1021/jo902545a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo902545a}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1228-1234}, + Title = {Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b′]dithiophene and -diselenophene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo902545a}} + +@article{Lee13, + Abstract = { Proton transfer is one of the most important elementary reactions + in chemistry and biology. The role of proton in the course of proton + transfer, whether it is active or passive, has been the subject of + intense investigations. Here we demonstrate the active role of proton + in the excited state intramolecular proton transfer (ESIPT) of 10-hydroxybenzo[h]quinoline + (HBQ). The ESIPT of HBQ proceeds in 12 $\pm$ 6 fs, and the rate is slowed + down to 25 $\pm$ 5 fs for DBQ where the reactive hydrogen is replaced + by deuterium. The results are consistent with the ballistic proton + wave packet transfer within the experimental uncertainty. This ultrafast + proton transfer leads to the coherent excitation of the vibrational + modes of the product state. In contrast, ESIPT of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is much slower at 62 fs and shows no isotope dependence implying + complete passive role of the proton. }, + Author = {Lee, Junghwa and Kim, Chul Hoon and Joo, Taiha}, + Date-Added = {2014-02-04 17:06:08 +0000}, + Date-Modified = {2014-02-04 17:06:11 +0000}, + Doi = {10.1021/jp311884b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311884b}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Owner = {houari-y}, + Pages = {1400-1405}, + Timestamp = {2014.02.04}, + Title = {Active Role of Proton in Excited State Intramolecular Proton Transfer Reaction}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311884b}} + +@article{Sud13, + Abstract = {We identified electronic ground state proton transfer reactions of + 4[prime or minute]-N{,}N-diethylamino-3-hydroxyflavone (DEAHF) in + ionic liquids (ILs) of imidazolium-based cations with tetrafluoroborate. + We found unique slow dynamics of the tautomeric reaction of DEAHF + in ILs of imidazolium-based cations with tetrafluoroborate.}, + Author = {Suda, Kayo and Terazima, Masahide and Kimura, Yoshifumi}, + Date-Added = {2014-02-04 17:05:51 +0000}, + Date-Modified = {2014-02-04 17:05:56 +0000}, + Doi = {10.1039/C3CC40943K}, + Issue = {38}, + Journal = {Chem. Commun.}, + Owner = {houari-y}, + Pages = {3976-3978}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {Anomalous Ground-State Proton Transfer of 4[prime or minute]-n{,}n-diethylamino-3-hydroxyflavone in Ionic Liquids of Imidazolium-based Cations with Tetrafluoroborate}, + Url = {http://dx.doi.org/10.1039/C3CC40943K}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC40943K}} + +@article{Seo04, + Abstract = { In this work, we report a peculiar positive solvatochromism in the + keto emission of the acceptor-substituted 2-(2`-hydroxyphenyl)benzoxazoles + (HBO), which originates from the excited-state intramolecular proton + transfer (ESIPT) followed by the intramolecular charge transfer (ICT) + and subsequent solvent relaxation. This transient evolution of enhanced + ICT characteristic triggered by ESIPT, which is first observed in + this work, is responsible for the novel concept of a fast hyperpolarizability + modulator as well as the unique solvatochromic behavior. }, + Author = {Seo, Jangwon and Kim, Sehoon and Park, Soo Young}, + Date-Added = {2014-02-04 17:05:35 +0000}, + Date-Modified = {2014-02-04 17:05:38 +0000}, + Doi = {10.1021/ja047815i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja047815i}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Owner = {houari-y}, + Pages = {11154-11155}, + Timestamp = {2014.02.04}, + Title = {Strong Solvatochromic Fluorescence from the Intramolecular Charge-Transfer State Created by Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Volume = {126}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja047815i}} + +@article{Hsi11, + Abstract = { Initiated by excited-state intramolecular proton transfer (ESIPT) + reaction, an overall reaction cycle of 4-(2-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (o-HBDI), an analogue of the core chromophore of the green fluorescent + protein (GFP), has been investigated. In contrast to the native GFP + core, 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (p-HBDI), which requires hydrogen-bonding relay to accomplish proton + transfer in vivo, o-HBDI possesses a seven-membered-ring intramolecular + hydrogen bond and thus provides an ideal system for mimicking an + intrinsic proton-transfer reaction. Upon excitation, ESIPT takes + place in o-HBDI, resulting in a ∼600 nm proton-transfer tautomer + emission. The o-HBDI tautomer emission, resolved by fluorescence + upconversion, is comprised of an instantaneous rise to a few hundred + femtosecond oscillation in the early relaxation stage. Frequency + analysis derived from ultrashort pulse gives two low-frequency vibrations + at 115 and 236 cm--1, corresponding to skeletal deformation motions + associated with the hydrogen bond. The results further conclude that + ESIPT in o-HBDI is essentially triggered by low-frequency motions + and may be barrierless along the reaction coordinate. Femtosecond + UV/vis transient absorption spectra also provide supplementary evidence + for the structural evolution during the reaction. In CH3CN, an instant + rise of a 530 nm transient is resolved, which then undergoes 7.8 + ps decay, accompanied by the growth of a rather long-lived 580 nm + transient species. It is thus concluded that following ESIPT the + cis-proton transfer isomer undergoes cis--trans-isomerization. The + results of viscosity-dependent dynamics are in favor of the one-bond-flip + mechanism, which is in contrast to the volume-conserving isomerization + behavior for cis-stilbene and p-HBDI. Further confirmation is given + by the picosecond--femtosecond transient IR absorption spectra, + where several new and long-lived IR bands in the range of 1400--1500 + cm--1 are assigned to the phenyl in-plane breathing motions of the + trans-proton transfer tautomer. Monitored by the nanosecond transient + absorption, the 580 nm transient undergoes a ∼7.7 μs decay constant, + accompanied by the growth of a new ∼500 nm band. The latter is + assigned to a deprotonated tautomer species, which then undergoes + the ground-state reverse proton recombination to the original o-HBDI + in ∼50 μs, achieving an overall, reversible proton transfer cycle. + This assignment is unambiguously supported by pump--probe laser + induced fluorescence studies. On these standpoints, a comparison + of photophysical properties among o-HBDI, p-HBDI, and wild-type GFP + is discussed in detail. }, + Author = {Hsieh, Cheng-Chih and Chou, Pi-Tai and Shih, Chun-Wei and Chuang, Wei-Ti and Chung, Min-Wen and Lee, Junghwa and Joo, Taiha}, + Date-Added = {2014-02-04 17:04:58 +0000}, + Date-Modified = {2014-02-04 17:05:03 +0000}, + Doi = {10.1021/ja107945m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja107945m}, + Journal = {J. Am. Chem. Soc.}, + Number = {9}, + Owner = {houari-y}, + Pages = {2932-2943}, + Timestamp = {2014.02.04}, + Title = {Comprehensive Studies on an Overall Proton Transfer Cycle of the ortho-Green Fluorescent Protein Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja107945m}} + +@article{Che07c, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-02-04 17:04:26 +0000}, + Date-Modified = {2014-02-04 17:04:37 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Owner = {houari-y}, + Pages = {4534-4535}, + Timestamp = {2014.02.04}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@book{Bel73, + Author = {Bell, R. P.}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:57 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Proton Transfer in Chemistry}, + Year = {1973}} + +@book{Bel80, + Author = {R. P. Bell}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:53 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Tunnel Effect in Chemistry}, + Year = {1980}} + +@article{Lap09, + Abstract = {The occurrence of photoinduced hydrogen atom transfer between two + remote spots of a molecule is experimentally demonstrated. This photoprocess + involves the intermediacy of an intramolecular crane In an experimental + case study, 7-hydroxy-4-methylquinoline-8-carbaldehyde monomers isolated + in low-temperature Ar matrices are investigated. On UV (λ>295 nm) + irradiation, a hydrogen atom is transferred from the O7H group to + the N1 atom of the quinoline ring. Subsequent irradiation with UV + (λ>360 nm) light reveals that the phototransformation is partially + photoreversible. In the studied hydrogen-atom-transfer process, the + exocyclic carbaldehyde group plays the role of an intramolecular + crane. The possible application of systems analogous to 7-hydroxy-4-methylquinoline-8-carbaldehyde + as optically driven molecular switches is discussed.}, + Author = {Lapinski, Leszek and Nowak, Maciej J. and Nowacki, Jacek and Rode, Michat F. and Sobolewski, Andrzej L.}, + Date-Added = {2014-02-04 17:02:59 +0000}, + Date-Modified = {2014-02-04 17:03:04 +0000}, + Doi = {10.1002/cphc.200900190}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, hydrogen transfer, matrix isolation, molecular devices, tautomerism}, + Number = {13}, + Owner = {houari-y}, + Pages = {2290-2295}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {A Bistable Molecular Switch Driven by Photoinduced Hydrogen-Atom Transfer}, + Url = {http://dx.doi.org/10.1002/cphc.200900190}, + Volume = {10}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.200900190}} + +@article{Mut08, + Author = {Mutai, Toshiki and Tomoda, Haruhiko and Ohkawa, Tatsuya and Yabe, Yuji and Araki, Koji}, + Date-Added = {2014-02-04 17:02:38 +0000}, + Date-Modified = {2014-02-04 17:02:43 +0000}, + Doi = {10.1002/anie.200803975}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {hydrogen bonds, luminescence, nitrogen heterocycles, polymorphism, solid-state structures}, + Number = {49}, + Owner = {houari-y}, + Pages = {9522-9524}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {Switching of Polymorph-Dependent ESIPT Luminescence of an Imidazo[1,2-a]pyridine Derivative}, + Url = {http://dx.doi.org/10.1002/anie.200803975}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200803975}} + +@article{Lim06, + Abstract = {Aiming at the high-contrast photochromic switching of fluorescence + emission and its perfect nondestructive readout, a polymer film highly + loaded with a specific photochromic compound, 1,2-bis(2`-methyl-5`-phenyl-3`-thienyl)perfluorocyclopentene + (BP-BTE), and an excited-state intramolecular proton-transfer (ESIPT)-active + compound, 2,5-bis(5`-tert-butyl-benzooxazol-2`-yl)hydroquinone + (DHBO), was employed in this work. The special class of photochrome, + BP-BTE, has negligible absorbance at 415 nm both in the open form + and in the 365 nm photostationary state (PSS), and the ESIPT fluorophore, + DHBO, emits large Stokes' shifted (175 nm; λmaxabs = 415 nm, λmaxem + = 590 nm) and enhanced fluorescence (ΦFpowder = 10%, ΦFsoln = 2%). + Bistability, high-contrast switching (on/off fluorescence switching + ratio >290), nondestructive readout (over 125000 shots), and erasability + were all together accomplished in this novel recording medium.}, + Author = {Lim, Seon-Jeong and Seo, Jangwon and Park, Soo Young}, + Date-Added = {2014-02-04 17:02:19 +0000}, + Date-Modified = {2014-02-04 17:02:22 +0000}, + Doi = {10.1021/ja0637604}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0637604}, + Journal = {J. Am. Chem. Soc.}, + Number = {45}, + Owner = {houari-y}, + Pages = {14542-14547}, + Timestamp = {2014.02.04}, + Title = {Photochromic Switching of Excited-State Intramolecular Proton-Transfer (ESIPT) Fluorescence: A Unique Route to High-Contrast Memory Switching and Nondestructive Readout}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0637604}} + +@article{Wan14, + Abstract = {A highly selective and sensitive fluorescent sensor for Al3+ has been + developed. The sensor shows great fluorescence turn-on upon binding + Al3+ in complete water{,} giving strong blue emission. In addition{,} + the sensor{'}s turn-on exhibits excellent selectivity to the Al3+ + cation{,} with only a slight interference from Zn2+. These findings + suggest that the developed Al3+ sensor could be a useful molecular + probe for practical applications.}, + Author = {Wang, Junfeng and Pang, Yi}, + Date-Added = {2014-02-04 17:01:49 +0000}, + Date-Modified = {2014-02-04 17:01:53 +0000}, + Doi = {10.1039/C3RA47104G}, + Issue = {12}, + Journal = {RSC Adv.}, + Owner = {houari-y}, + Pages = {5845-5848}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {A simple sensitive ESIPT on-off fluorescent sensor for selective detection of Al3+ in water}, + Url = {http://dx.doi.org/10.1039/C3RA47104G}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA47104G}} + +@article{Pat05, + Abstract = { We present a detailed CASSCF study of the mechanism of excited-state + intramolecular proton transfer (ESIPT) in the o-hydroxyphenyl triazine + class of photostabilizers. The valence-bond analysis of the ground + state and the two ππ* excited states permits a simple chemical + interpretation of the mechanistic information. Our results show that + the barrier to enol--keto tautomerism on the ground-state adiabatic + surface is high. Following photoexcitation to the charge-transfer + state, the ESIPT is predicted to take place without a barrier. Radiationless + decay to the ground state is associated with an extended seam of + conical intersection, with a sloped topology lying parallel to the + ESIPT path, which can be accessed at any point along the reaction + path. Our results show that the triazine class of photostabilizers + has the photochemical and photophysical qualities associated with + exceptional photostability. }, + Author = {Paterson, Martin J. and Robb, Michael A. and Blancafort, Lluis and DeBellis, Anthony D.}, + Date-Added = {2014-02-04 17:00:08 +0000}, + Date-Modified = {2014-02-04 17:00:13 +0000}, + Doi = {10.1021/jp051108+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp051108%2B}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Owner = {houari-y}, + Pages = {7527-7537}, + Timestamp = {2014.02.04}, + Title = {Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp051108+}} + +@article{Flu07, + Abstract = { An in-depth photophysical study is presented for a series of 2-(2-hydroxyphenyl)benzotriazoles + (HBzTs); the structural characteristic of all these photostabilizers + is their strong intramolecular hydrogen bridge (IMHB). Tinuvin P + (TIN P, 11a) and six other HBzTs, with no substituent in the 3`-position + ortho to the hydroxy function, show pronounced phosphorescence already + in the dark (at 77 K in a polar glass). Upon irradiation, the phosphorescence + intensity rises further until an equilibrium value is attained (up + to 1.5 fold the dark value). A kinetic model is given which excellently + reproduces this phosphorescence evolution:  it demonstrates phosphorescence + to arise from open conformers where the IMHB has been broken. Phosphorescence + excitation spectra match the absorption spectra of the open conformer + and also that of the O-methyl homologue 11A which cannot form an + IMHB. Fluorescence spectra likewise prove the equilibrium between + the closed and open conformer for these HBzTs. In unpolar glasses + as well as in the crystalline state, TIN P displays a long-wavelength + (red) fluorescence (with an enormous Stokes shift of ∼10.000 cm-1) + which is associated with the excited singlet state of the closed + form after proton transfer within the IMHB, S1`(C). In polar matrixes, + on the other hand, a blue fluorescence is observed (with a regular + Stokes shift) for all those HBzTs which have no 3`-substituent + shielding the IMHB against being opened by the polar solvent. This + blue fluorescence, just as the characteristic phosphorescence evolution + for these compounds, is associated with the open conformer. For HBzTs + with an (alkyl) group ortho to the bridging OH group, however, a + long-wavelength (red) fluorescence is again observed. The shielding + effect of the 3`-substituent shows a fine gradation, cumyl ≥ + 1,1,3,3-tetramethylbutyl (isooctyl) > t-butyl ≥ methyl. }, + Author = {Fluegge, Anja P. and Waiblinger, Frank and Stein, Martin and Keck, Juergen and Kramer, Horst E. A. and Fischer, Peter and Wood, Mervin G. and DeBellis, Anthony D. and Ravichandran, Ramanathan and Leppard, David}, + Date-Added = {2014-02-04 16:59:48 +0000}, + Date-Modified = {2014-02-04 16:59:53 +0000}, + Doi = {10.1021/jp0721189}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0721189}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Owner = {houari-y}, + Pages = {9733-9744}, + Timestamp = {2014.02.04}, + Title = {Probing the Intramolecular Hydrogen Bond of 2-(2-Hydroxyphenyl)benzotriazoles in Polar Environment: A Photophysical Study of UV Absorber Efficiency}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0721189}} + +@article{Ben84, + Author = {Ben-Naim, A. and Marcus, Y.}, + Date-Added = {2014-02-04 16:55:35 +0000}, + Date-Modified = {2014-02-04 16:56:13 +0000}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {2016--2027}, + Title = {Solvation thermodynamics of nonionic solutes}, + Volume = {81}, + Year = {1984}} + +@article{Ben78, + Author = {Ben-Naim, A.}, + Date-Added = {2014-02-04 16:54:04 +0000}, + Date-Modified = {2014-02-04 16:54:18 +0000}, + Doi = {10.1021/j100496a008}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100496a008}, + Journal = {J. Phys. Chem.}, + Number = {7}, + Pages = {792-803}, + Title = {Standard thermodynamics of transfer. Uses and misuses}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Volume = {82}, + Year = {1978}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100496a008}} + +@article{Wet14, + Author = {Wetzel, Christoph and Mishra, Amaresh and Mena-Osteritz, Elena and Liess, Andreas and Stolte, Matthias and W{\"u}rthner, Frank and B{\"a}uerle, Peter}, + Date-Added = {2014-02-04 16:28:38 +0000}, + Date-Modified = {2014-02-04 16:28:48 +0000}, + Doi = {10.1021/ol403153z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403153z}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {362-365}, + Title = {Synthesis and Structural Analysis of Thiophene-Pyrrole-Based S,N-Heteroacenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403153z}} + +@misc{zzz-orgelec-1, + Date-Added = {2014-02-04 16:12:00 +0000}, + Date-Modified = {2014-02-04 16:12:00 +0000}, + Note = {This corresponds to an error of ca. 0.18 eV on the energy scale, a typical value for TD-DFT's standards (see Ref. \citenum{Lau13} and references therein).}} + +@misc{zzz-NBO-2, + Date-Added = {2014-02-04 16:09:03 +0000}, + Date-Modified = {2014-02-04 16:09:03 +0000}, + Note = {The (//) notation indicates energy//geometry}, + Owner = {chibani-s}, + Timestamp = {2013.03.14}} + +@article{Ger14, + Author = {Gers, Charlotte F. and Nordmann, Jan and Kumru, Ceyda and Frank, Walter and M{\"u}ller, Thomas J. J.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-09-11 11:59:53 +0000}, + Doi = {10.1021/jo4025978}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo4025978}, + Journal = {J. Org. Chem.}, + Pages = {3296--3310}, + Title = {Solvatochromic Fluorescent 2-Substituted 3-Ethynyl Quinoxalines: Four-Component Synthesis, Photophysical Properties, and Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo4025978}} + +@article{Kat14, + Author = {Kato, Shin-ichiro and Shimizu, Satoru and Kobayashi, Atsushi and Yoshihara, Toshitada and Tobita, Seiji and Nakamura, Yosuke}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:32 +0000}, + Doi = {10.1021/jo402416f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402416f}, + Journal = {J. Org. Chem.}, + Number = {2}, + Pages = {618-629}, + Title = {Systematic Structure--Property Investigations on a Series of Alternating Carbazole--Thiophene Oligomers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402416f}} + +@article{Zil13, + Author = {Zilbershtein-Shklanovsky, Lital and Weitman, Michal and Major, Dan Thomas and Fischer, Bilha}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:10 +0000}, + Doi = {10.1021/jo402050x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402050x}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11999-12008}, + Title = {Rules for the Design of Highly Fluorescent Nucleoside Probes: 8-(Substituted Cinnamyl)-Adenosine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402050x}} + +@article{Fen13, + Abstract = { A series of donor--acceptor systems incorporating a carbazole moiety as the donating unit and pyridine moiety as the accepting unit have been designed and synthesized. The spectroscopic and electrochemical behaviors of the carbazole derivatives demonstrate that the carbazole unit interacts with the electron-accepting group through the Ï€-conjugated spacer, thus leading to the intramolecular charge transfer (ICT). The pyridine-substituted carbazole derivatives show significant sensing and coordinating properties toward a wide range of metal cations. Compound S2 exhibits fluorescence enhancement upon association with transition metal cations, and compound V3 shows high selectivity for Cu2+ among this series of materials. DFT calculations indicate the different association abilities of the dyes and the enhancement of ICT upon addition of the metal cations. }, + Author = {Feng, Xin Jiang and Tian, Pin Zhan and Xu, Zheng and Chen, Shao Fu and Wong, Man Shing}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:13 +0000}, + Doi = {10.1021/jo401808c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401808c}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11318-11325}, + Title = {Fluorescence-Enhanced Chemosensor for Metal Cation Detection Based on Pyridine and Carbazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401808c}} + +@article{Nis13, + Author = {Nishinaga, Tohru and Kageyama, Takuya and Koizumi, Masahide and Ando, Kyoko and Takase, Masayoshi and Iyoda, Masahiko}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:40 +0000}, + Doi = {10.1021/jo401453s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401453s}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {9205-9213}, + Title = {Effect of Substituents on the Structure, Stability, and Ï€-Dimerization of Dithienylpyrrole Radical Cations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401453s}} + +@article{Pin13, + Author = {Pina, Jo{\~a}o and Seixas de Melo, J. S{\'e}rgio and Batista, Rosa M. F. and Costa, Susana P. G. and Raposo, M. Manuela M.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:03 +0000}, + Doi = {10.1021/jo401803u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401803u}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11389-11395}, + Title = {Triphenylamine--Benzimidazole Derivatives: Synthesis, Excited-State Characterization, and DFT Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401803u}} + +@article{Pro13, + Author = {Proch{\'a}zkov{\'a}, Eli{\v s}ka and {\v C}echov{\'a}, Lucie and Janeba, Zlatko and Dra{\v c}{\'\i}nsk{\'y}, Martin}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:26 +0000}, + Doi = {10.1021/jo401441z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401441z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {10121-10133}, + Title = {A Switchable Intramolecular Hydrogen Bond in Polysubstituted 5-Nitrosopyrimidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401441z}} + +@article{Pai13, + Author = {Pais, V{\^a}nia F. and Lineros, Mauricio and L{\'o}pez-Rodr{\'\i}guez, Roc{\'\i}o and El-Sheshtawy, Hamdy S. and Fern{\'a}ndez, Rosario and Lassaletta, Jos{\'e} M. and Ros, Abel and Pischel, Uwe}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:47 +0000}, + Doi = {10.1021/jo401147t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401147t}, + Journal = {J. Org. Chem.}, + Number = {16}, + Pages = {7949-7961}, + Title = {Preparation and pH-Switching of Fluorescent Borylated Arylisoquinolines for Multilevel Molecular Logic}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401147t}} + +@article{He13, + Author = {He, Xiaoming and Zhang, Ping and Lin, Jian-Bin and Huynh, Huy V. and Navarro Mu{\~n}oz, Sandra E. and Ling, Chang-Chun and Baumgartner, Thomas}, + Date-Added = {2014-02-04 12:11:21 +0000}, + Date-Modified = {2014-02-04 12:11:33 +0000}, + Doi = {10.1021/ol402582p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol402582p}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {5322-5325}, + Title = {Synthesis of P-Triazole Dithienophospholes and a Cyclodextrin-Based Sensor via Click Chemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol402582p}} + +@article{Li14, + Author = {Li, Penghao and Sisto, Thomas J. and Darzi, Evan R. and Jasti, Ramesh}, + Date-Added = {2014-02-04 12:11:17 +0000}, + Date-Modified = {2014-02-04 12:11:49 +0000}, + Doi = {10.1021/ol403168x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403168x}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {182-185}, + Title = {The Effects of Cyclic Conjugation and Bending on the Optoelectronic Properties of Paraphenylenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403168x}} + +@article{Ko14, + Author = {Ko, Soo-Byung and Lu, Jia-Sheng and Wang, Suning}, + Date-Added = {2014-02-04 12:11:13 +0000}, + Date-Modified = {2014-02-04 12:12:12 +0000}, + Doi = {10.1021/ol403550b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403550b}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {616-619}, + Title = {Chelation-Assisted Photoelimination of B,N-Heterocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403550b}} + +@article{Tak13, + Author = {Takata, Keiko and Iwatsuki, Masato and Yamamoto, Tsuyoshi and Shirahata, Tatsuya and Nonaka, Kenichi and Masuma, Rokuro and Hayakawa, Yoichi and Hanaki, Hideaki and Kobayashi, Yoshinori and Petersson, George A. and Omura, Satoshi and Shiomi, Kazuro}, + Date-Added = {2014-02-04 12:08:38 +0000}, + Date-Modified = {2014-09-11 13:18:00 +0000}, + Doi = {10.1021/ol401975z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401975z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4678-4681}, + Title = {Aogacillins A and B Produced by Simplicillium sp. FKI-5985: New Circumventors of Arbekacin Resistance in MRSA}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401975z}} + +@article{Bou13b, + Author = {Bouit, Pierre-Antoine and Infantes, Lourdes and Calbo, Joaqu{\'\i}n and Viruela, Rafael and Ort{\'\i}, Enrique and Delgado, Juan Luis and Mart{\'\i}n, Nazario}, + Date-Added = {2014-02-04 12:07:31 +0000}, + Date-Modified = {2014-02-04 12:07:45 +0000}, + Doi = {10.1021/ol401841u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401841u}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {4166-4169}, + Title = {Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401841u}} + +@article{Leu13, + Author = {Leu, Wade C. W. and Hartley, C. Scott}, + Date-Added = {2014-02-04 12:06:28 +0000}, + Date-Modified = {2014-02-04 12:06:42 +0000}, + Doi = {10.1021/ol401697d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401697d}, + Journal = {Org. Lett.}, + Number = {14}, + Pages = {3762-3765}, + Title = {A Push--Pull Macrocycle With Both Linearly Conjugated and Cross-Conjugated Bridges}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401697d}} + +@article{Zha13e, + Author = {Zhang, Mengke and Zhu, Yan and Zhan, Guanqun and Shu, Penghua and Sa, Rongjian and Lei, Liang and Xiang, Ming and Xue, Yongbo and Luo, Zengwei and Wan, Qian and Yao, Guangmin and Zhang, Yonghui}, + Date-Added = {2014-02-04 12:05:27 +0000}, + Date-Modified = {2014-02-04 12:05:46 +0000}, + Doi = {10.1021/ol401292y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401292y}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3094-3097}, + Title = {Micranthanone A, a New Diterpene with an Unprecedented Carbon Skeleton from Rhododendron micranthum}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401292y}} + +@article{Net13, + Author = {Neto, Brenno A. D. and Lapis, Alexandre A. M. and da Silva J{\'u}nior, Eufr{\^a}nio N. and Dupont, Jairton}, + Date-Added = {2014-01-30 11:57:01 +0000}, + Date-Modified = {2014-01-30 11:57:17 +0000}, + Doi = {10.1002/ejoc.201201161}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Synthesis design, Molecular -devices, Fluorescence, Conjugation}, + Number = {2}, + Pages = {228--255}, + Publisher = {WILEY-VCH Verlag}, + Title = {2,1,3-Benzothiadiazole and Derivatives: Synthesis, Properties, Reactions, and Applications in Light Technology of Small Molecules}, + Url = {http://dx.doi.org/10.1002/ejoc.201201161}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201201161}} + +@article{Gau08, + Author = {Gauden, M. and Pezzella, A. and Panzella, L. and Neves-Petersen, M. T. and Skovsen, E. and Petersen, S. B. and Mullen, K. M. and Napolitano, A. and d'Ischia, M. and Sundstr{\"o}m, V.}, + Date-Added = {2014-01-30 11:48:35 +0000}, + Date-Modified = {2014-01-30 11:48:46 +0000}, + Doi = {10.1021/ja806345q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja806345q}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {17038-17043}, + Title = {Role of Solvent, pH, and Molecular Size in Excited-State Deactivation of Key Eumelanin Building Blocks: Implications for Melanin Pigment Photostability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja806345q}} + +@article{Mit12, + Author = {Mitsudo, Koichi and Shimohara, Shuichi and Mizoguchi, Jun and Mandai, Hiroki and Suga, Seiji}, + Date-Added = {2014-01-28 14:25:58 +0000}, + Date-Modified = {2014-01-28 14:26:12 +0000}, + Doi = {10.1021/ol300887t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol300887t}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2702-2705}, + Title = {Synthesis of Nitrogen-Bridged Terthiophenes by Tandem Buchwald--Hartwig Coupling and Their Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol300887t}} + +@misc{zzz-esipt-1, + Date-Added = {2014-01-27 21:06:04 +0000}, + Date-Modified = {2014-01-27 21:06:04 +0000}, + Note = {The other compound, a bromo substituted derivative, present similar features but slightly smaller Stokes shifts.}} + +@article{Alp11, + Author = {Alperovich, Igor and Smolentsev, Grigory and Moonshiram, Dooshaye and Jurss, Jonah W. and Concepcion, Javier J. and Meyer, Thomas J. and Soldatov, Alexander and Pushkar, Yulia}, + Date-Added = {2014-01-27 19:24:03 +0000}, + Date-Modified = {2014-01-27 19:24:13 +0000}, + Doi = {10.1021/ja207409q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja207409q}, + Journal = {J. Am. Chem. Soc.}, + Number = {39}, + Pages = {15786-15794}, + Title = {Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja207409q}} + +@article{Smi12, + Author = {Smith, A. R. G. and Riley, M. J. and Burn, P. L. and Gentle, I. R. and Lo, S.-C. and Powell, B. J.}, + Date-Added = {2014-01-27 19:23:32 +0000}, + Date-Modified = {2014-01-27 19:23:39 +0000}, + Doi = {10.1021/ic201899z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic201899z}, + Journal = {Inorg. Chem.}, + Number = {5}, + Pages = {2821-2831}, + Title = {Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic201899z}} + +@article{Pia08, + Abstract = {We report a theoretical study on the optical properties of bithiophene and terthiophene N-succinimidyl esters{,} which have been functionalized with a methylsulfanyl group in the [small alpha] or the [small beta] positions. Time-dependent density functional theory (TD-DFT) and approximate coupled-cluster singles and doubles with the resolution of identity technique (RI-CC2) calculations have been performed in the ground and excited states. The RI-CC2 results for absorption and fluorescence energies are in better qualitative agreement with experiments{,} whereas TD-DFT does not correctly describe the higher energy part of the absorption spectra of [small beta]-substituted bithiophenes{,} due to the presence of charge-transfer states. Systems functionalized at the [small alpha] position show a large red-shift of the main absorption and fluorescence band and a larger Stokes-shift compared to the unsubstituted species. These effects are in most cases less pronounced for the [small beta]-substituted structures. In particular{,} we found that the Stokes-shift of the [small alpha]-substituted structures is larger than the one of the [small beta]-substituted species due to a more planar orientation of the methylsulfanyl group with respect to the neighbouring thiophene in the excited state.}, + Author = {Piacenza, M. and Zambianchi, M. and Barbarella, G. and Gigli, G. and Della Sala, F.}, + Date-Added = {2014-01-27 18:30:29 +0000}, + Date-Modified = {2014-01-27 18:30:33 +0000}, + Doi = {10.1039/B803963A}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5363-5373}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects}, + Url = {http://dx.doi.org/10.1039/B803963A}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B803963A}} + +@article{Fab06c, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:24:52 +0000}, + Date-Modified = {2014-01-27 18:24:52 +0000}, + Doi = {10.1021/jp062890w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp062890w}, + Journal = {J. Phys. Chem. B}, + Note = {Err., \emph{ibidem} 111 490}, + Number = {37}, + Pages = {18651-18660}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Fab06d, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:22:23 +0000}, + Date-Modified = {2014-01-27 18:25:11 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {37}, + Pages = {490--490}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Volume = {111}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Tao11, + Author = {Tao, Y. M. and Li, H. Y. and Xu, Q. L. and Zhu, Y. C. and Kang, L. C. and Zheng, Y. X. and Zuo, J. L. and You, X. Z.}, + Date-Added = {2014-01-25 09:24:29 +0000}, + Date-Modified = {2014-01-25 09:25:26 +0000}, + Journal = {Synth. Met.}, + Pages = {718--723}, + Title = {Synthesis and characterization of efficient luminescent materials based on 2,1,3-benzothiadiazole with carbazole moieties}, + Volume = {161}, + Year = {2011}} + +@misc{zzz-fluo2, + Date-Added = {2014-01-25 07:16:38 +0000}, + Date-Modified = {2018-01-20 15:31:16 +0000}, + Note = {Note that the ES optimization of nitrosylcyanide fails with TD-PBE0, so that case was removed from the fluorescence set.}} + +@article{Sar14, + Author = {Saravanan, Chinnusamy and Easwaramoorthi, Shanmugam and Hsiow, Chuen-Yo and Wang, Karen and Hayashi, Michitoshi and Wang, Leeyih}, + Date-Added = {2014-01-24 15:26:03 +0000}, + Date-Modified = {2014-01-24 15:26:10 +0000}, + Doi = {10.1021/ol403082p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403082p}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {354-357}, + Title = {Benzoselenadiazole Fluorescent Probes -- Near-IR Optical and Ratiometric Fluorescence Sensor for Fluoride Ion}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403082p}} + +@article{Net12, + Abstract = {The present manuscript describes the synthesis of two novel 2{,}1{,}3-benzothiadiazole (BTD) derivatives containing an excited state intramolecular proton transfer (ESIPT) site. Photophysical properties{,} X-ray analysis{,} ESIPT and intramolecular charge-transfer (ICT) of these novel fluorescent monosubstituted BTD derivatives were investigated. It is also shown that ESIPT and ICT can take place concomitantly. Theoretical calculations (ab initio and DFT) corroborate the high stability of these derivatives in the excited state due to efficient ESIPT and ICT processes. Also{,} the optimized calculated geometries of these new structures allowed a better understanding of the different behaviour of the dyes in a wide pH range (1-13). Finally{,} the new compounds exhibit impressive cellular selectivity and stain only mitochondria in different cell lines and are far better than the commercially available MitoTracker-red.}, + Author = {Neto, Brenno A. D. and Carvalho, Pedro H. P. R. and Santos, Diego C. B. D. and Gatto, Claudia C. and Ramos, Luciana M. and Vasconcelos, Nathalia M. de and Correa, Jose R. and Costa, Maisa B. and de Oliveira, Heibbe C. B. and Silva, Rafael G.}, + Date-Added = {2014-01-24 14:54:38 +0000}, + Date-Modified = {2014-01-24 14:54:41 +0000}, + Doi = {10.1039/C1RA00701G}, + Issue = {4}, + Journal = {RSC Adv.}, + Pages = {1524-1532}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis{,} properties and highly selective mitochondria staining with novel{,} stable and superior benzothiadiazole fluorescent probes}, + Url = {http://dx.doi.org/10.1039/C1RA00701G}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00701G}} + +@article{Hou14, + Abstract = {The potential energy surfaces of dyes displaying strong excited-state intramolecular proton transfer (ESIPT) are investigated with the help of ab initio tools. It allows us to rationalize the interplay between the excited-state transition free energies and the observed optical signatures.}, + Author = {Houari, Ymene and Charaf-Eddin, Azzam and Laurent, Adele D. and Massue, Julien and Ziessel, Raymond and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2014-01-24 14:45:09 +0000}, + Date-Modified = {2014-01-24 14:45:15 +0000}, + Doi = {10.1039/C3CP54703E}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1319-1321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes}, + Url = {http://dx.doi.org/10.1039/C3CP54703E}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP54703E}} + +@article{Kor11b, + Author = {Thomas K{\"o}rzd{\"o}rfer and John S. Sears and Christopher Sutton and Jean-Luc Br{\'e}das}, + Date-Added = {2014-01-14 19:48:56 +0000}, + Date-Modified = {2014-01-14 19:49:04 +0000}, + Doi = {10.1063/1.3663856}, + Journal = {J. Chem. Phys.}, + Pages = {204107-6}, + Title = {Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3663856}} + +@article{Pan12b, + Author = {Pandey, Laxman and Doiron, Curtis and Sears, John S. and Br{\'{e}}das, Jean-Luc}, + Date-Added = {2014-01-14 19:48:24 +0000}, + Date-Modified = {2014-01-14 19:48:32 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14243-14248}, + Title = {Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals}, + Volume = {14}, + Year = {2012}} + +@article{Val10b, + Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2017-01-18 03:24:41 +0000}, + Journal = {Comput. Phys. Commun.}, + Month = sep, + Number = {9}, + Pages = {1477-1489}, + Title = {{NWChem:} a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations}, + Volume = {181}, + Year = {2010}} + +@misc{NWChem:2012a, + Author = {E. J. Bylaska and W. A. de Jong and N. Govind and K. Kowalski and T. P. Straatsma and M. Valiev and van Dam, J. J. and D. Wang and E. Apra and T. L. Windus and J. Hammond and J. Autschbach and F. Aquino and P. Nichols and S. Hirata and M. T. Hackler and Y. Zhao and Fan, P.-D. and R. J. Harrison and M. Dupuis and D. M. A. Smith and K. Glaesemann and J. Nieplocha and V. Tipparaju and M. Krishnan and Vazquez-Mayagoitia, A. and L. Jensen and M. Swart and Q. Wu and Van Voorhis, T. and A. A. Auer and M. Nooijen and L. D. Crosby and E. Brown and G. Cisneros and G. I. Fann and H. Fruchtl and J. Garza and K. Hirao and R. Kendall and J. A. Nichols and K. Tsemekhman and K. Wolinski and J. Anchell and D. Bernholdt and P. Borowski and T. Clark and D. Clerc and H. Dachsel and M. Deegan and K. Dyall and D. Elwood and E. Glendening and M. Gutowski and A. Hess and J. Jaffe and B. Johnson and J. Ju and R. Kobayashi and R. Kutteh and Z. Lin and R. Littlefield and X. Long and B. Meng and T. Nakajima and S. Niu and L. Pollack and M. Rosing and G. Sandrone and M. Stave and H. Taylor and G. Thomas and van Lenthe, J. and A. Wong and Z. Zhang}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2014-01-14 19:43:42 +0000}, + Howpublished = {Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.}, + Title = {NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.1 (2012 developer's version)}, + Year = {2012}} + +@article{Coh08, + Author = {Cohen, A. J. and Mori--S{\'a}nchez, P. and Yang, W.}, + Date-Added = {2014-01-14 19:42:18 +0000}, + Date-Modified = {2014-01-14 19:42:21 +0000}, + Journal = {Science}, + Pages = {792-794}, + Title = {Insights into current limitations of density functional theory}, + Volume = {321}, + Year = {2008}} + +@article{Sun13, + Author = {Haitao Sun and Jochen Autschbach}, + Date-Added = {2014-01-14 19:39:25 +0000}, + Date-Modified = {2014-01-14 19:39:29 +0000}, + Journal = {ChemPhysChem}, + Pages = {2450-2461}, + Title = {Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor/acceptor chromophores}, + Url = {http://dx.doi.org/10.1002/cphc.201300256}, + Volume = {14}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201300256}} + +@article{Moo12, + Author = {Moore II, Barry and Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:37:24 +0000}, + Date-Modified = {2016-10-11 07:19:32 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4336-4346}, + Title = {Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone}, + Url = {http://dx.doi.org/10.1021/ct300839y}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300839y}} + +@article{Bar12c, + Author = {Moore II, Barry and Autschbach, J.}, + Date-Added = {2014-01-14 19:36:33 +0000}, + Date-Modified = {2014-01-14 19:53:06 +0000}, + Journal = {ChemistryOpen}, + Pages = {184-194}, + Title = {Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling}, + Url = {http://dx.doi.org/10.1002/open.201200020}, + Volume = {1}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/open.201200020}} + +@article{Ref12, + Author = {Refaely-Abramson, S. and Sharifzadeh, S. and Govind, N. and Autschbach, J. and Jeffrey B. Neaton and Baer, R. and Kronik, L.}, + Date-Added = {2014-01-14 19:34:31 +0000}, + Date-Modified = {2017-05-02 14:31:12 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {226405-5}, + Title = {Quasiparticle Spectra From a Non-Empirical Optimally-Tuned Range-Separated Hybrid Density Functional}, + Url = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Sre12b, + Author = {Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:33:13 +0000}, + Date-Modified = {2014-01-14 19:33:31 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {576-581}, + Title = {Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient}, + Url = {http://dx.doi.org/10.1021/jz201685r}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz201685r}} + +@article{Ste10, + Author = {Stein, Tamar and Eisenberg, Helen and Kronik, Leeor and Baer, Roi}, + Date-Added = {2014-01-14 19:29:26 +0000}, + Date-Modified = {2014-01-14 19:29:36 +0000}, + Doi = {10.1103/PhysRevLett.105.266802}, + Journal = {Phys. Rev. Lett.}, + Month = dec, + Number = {26}, + Pages = {266802-4}, + Title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized {Kohn-Sham} Method}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.266802}} + +@article{Bri13, + Abstract = { Absorption and emission spectra arising from the lowest energy transition in BODIPY have been simulated in the gas phase and water using a quantum mechanics/molecular mechanics (QM/MM) approach. Kohn--Sham density functional theory (DFT) is used to calculate both ground (So) and first excited (S1) states using the maximum overlap method to obtain the S1 state. This approach gives ground and excited state structures in good agreement with structures found using multiconfigurational perturbation theory (CASPT2). Application of a post-self-consistent field spin-purification relationship also yields transition energies in agreement with CASPT2 and available experimental data. Spectral bands were simulated using many structures taken from ab initio molecular dynamics simulations of the ground and first excited states. In these simulations, DFT is used for BODIPY, and in the condensed phase simulations the water molecules are treated classically. The resulting spectra show a blue shift of 0.3 eV in both absorption and emission bands in water compared to the gas phase. A Stokes shift of about 0.1 eV is predicted, and the width of the emission band in solution is significantly broader than the absorption band. These results are consistent with experimental data for BODIPY and closely related dyes, and demonstrate how both absorption and emission spectra in solution can be simulated using a quantum mechanical treatment of the electronic structure of the solute. }, + Author = {Briggs, Edward A. and Besley, Nicholas A. and Robinson, David}, + Date-Added = {2013-12-31 12:22:48 +0000}, + Date-Modified = {2013-12-31 12:23:38 +0000}, + Doi = {10.1021/jp312229b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp312229b}, + Journal = {J. Phys. Chem. A}, + Pages = {2644-2650}, + Title = {QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp312229b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp312229b}} + +@misc{zzz-ctc-siwar-1, + Date-Added = {2013-12-31 06:20:35 +0000}, + Date-Modified = {2013-12-31 06:20:35 +0000}, + Note = {For \textbf{3} no parameters have never been derived for the specific NBO group. Parameters of the NBN structure were therefore employed but modifying the bond and angle equilibrium parameters according to the optimized structure in gas phase}} + +@article{Els98, + Author = {Elstner, M. and Porezag, D. and Jungnickel, D. and Elsner, J. and Haugk, M. and Frauenheim, Th.and Suhai, S. and Seifert, G.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2019-07-09 15:43:18 +0200}, + Journal = {Phys. Rev. B}, + Pages = {7260--7268}, + Title = {Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties}, + Volume = {58}, + Year = {1998}} + +@article{Kon07, + Author = {Kongsted, J. and Mennucci, B.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:11:33 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9890-9900}, + Title = {How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models}, + Volume = {111}, + Year = {2007}} + +@article{Sod09a, + Author = {S\"oderhjelm, P. and Husberg, C. and Strambi, A. and Olivucci, M. and Ryde, U.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:14:09 +0000}, + Journal = {J. Chem. Theory Comput.}, + Month = {January}, + Pages = {649--658}, + Title = {Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities}, + Volume = {5}, + Year = {2009}} + +@article{Kos11, + Author = {Kosenkov, Dmytro and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:27 +0000}, + Date-Modified = {2013-12-31 05:31:32 +0000}, + Journal = JPCA, + Month = {Feb}, + Pages = {392--401}, + Title = {Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06b, + Author = {Ivana Adamovic and Mark S. Gordon}, + Date-Added = {2013-12-31 05:31:14 +0000}, + Date-Modified = {2013-12-31 05:31:19 +0000}, + Journal = JPCA, + Month = {Aug}, + Pages = {10267--10273}, + Title = {Methanol-water mixtures: a microsolvation study using the effective fragment potential method.}, + Volume = {110}, + Year = {2006}} + +@article{Han12, + Author = {Hands, Michael D. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:03 +0000}, + Date-Modified = {2013-12-31 05:31:09 +0000}, + Journal = JPCB, + Month = {Mar}, + Pages = {2775--2786}, + Title = {Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures.}, + Volume = {116}, + Year = {2012}} + +@article{Gho10, + Author = {Debashree Ghosh and Dmytro Kosenkov and Vitalii Vanovschi and Christopher F Williams and John M Herbert and Mark S Gordon and Michael W Schmidt and Lyudmila V Slipchenko and Anna I Krylov}, + Date-Added = {2013-12-31 05:30:04 +0000}, + Date-Modified = {2013-12-31 05:30:09 +0000}, + Journal = JPCA, + Month = {Dec}, + Pages = {12739--12754}, + Title = {Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.}, + Volume = {114}, + Year = {2010}} + +@article{Sli09a, + Author = {Lyudmila V Slipchenko and Mark S Gordon}, + Date-Added = {2013-12-31 05:29:50 +0000}, + Date-Modified = {2013-12-31 05:29:56 +0000}, + Journal = JPCA, + Month = {Mar}, + Pages = {2092--2102}, + Title = {Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.}, + Volume = {113}, + Year = {2009}} + +@article{Smi08, + Author = {Toni Smith and Lyudmila V. Slipchenko and Mark S. Gordon}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:35 +0000}, + Journal = JPCA, + Month = {Jun}, + Pages = {5286--5294}, + Title = {Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.}, + Volume = {112}, + Year = {2008}} + +@article{Smi11a, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:32 +0000}, + Journal = JPCA, + Month = {Oct}, + Pages = {11269--11276}, + Title = {Effective fragment potential study of the interaction of DNA bases.}, + Volume = {115}, + Year = {2011}} + +@article{Smi11b, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:29 +0000}, + Journal = JPCA, + Month = {May}, + Pages = {4598--4609}, + Title = {Benzene-pyridine interactions predicted by the effective fragment potential method.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06a, + Author = {Adamovic, I. and Li, H. and Lamm, M. H. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:28:53 +0000}, + Date-Modified = {2013-12-31 05:28:58 +0000}, + Journal = JPCA, + Month = {Jan}, + Pages = {519--525}, + Title = {Modeling styrene-styrene interactions.}, + Volume = {110}, + Year = {2006}} + +@article{Kal13, + Author = {Kaliman, Ilya A. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:23 +0000}, + Date-Modified = {2013-12-31 05:26:23 +0000}, + Journal = JCC, + Month = {Oct}, + Pages = {2284--2292}, + Title = {LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.}, + Volume = {34}, + Year = {2013}} + +@article{Gho13, + Author = {Ghosh, Debashree and Kosenkov, Dmytro and Vanovschi, Vitalii and Flick, Joanna and Kaliman, Ilya and Shao, Yihan and Gilbert, Andrew T B. and Krylov, Anna I. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:17 +0000}, + Date-Modified = {2013-12-31 05:26:17 +0000}, + Journal = JCC, + Month = {May}, + Pages = {1060--1070}, + Title = {Effective fragment potential method in Q-CHEM: a guide for users and developers.}, + Volume = {34}, + Year = {2013}} + +@article{Gor13, + Author = {Gordon, Mark S. and Smith, Quentin A. and Xu, Peng and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:03 +0000}, + Date-Modified = {2013-12-31 05:26:03 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {553--578}, + Title = {Accurate first principles model potentials for intermolecular interactions.}, + Volume = {64}, + Year = {2013}} + +@article{Sli07, + Author = {Slipchenko, L. V. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:25:44 +0000}, + Date-Modified = {2013-12-31 05:27:04 +0000}, + Journal = JCC, + Month = {Jan}, + Pages = {276--291}, + Title = {Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.}, + Volume = {28}, + Year = {2007}} + +@article{Gor01c, + Author = {Gordon, M. S. and Freitag, M.A. and Bandyopadhyay, P. and Jensen, J.H. and Kairys, V. and Stevenss, W. J.}, + Date-Added = {2013-12-31 05:25:11 +0000}, + Date-Modified = {2013-12-31 05:26:57 +0000}, + Journal = {J. Phys. Chem. A}, + Keywords = {QMMM,EFP}, + Pages = {293--307}, + Title = {The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry}, + Volume = {105}, + Year = {2001}} + +@article{QChem, + Author = {Shao, Y. and Fusti-Molnar, L. and Jung, Y. and Kussmann, J. and Ochsenfeld, C. and Brown, S. T. and Gilbert, A. T. B. and Slipchenko, L. V. and Levchenko, S. V. and O'Neill, D. P. and Distasio Jr., R. A. and Lochan, R. C. and Wang, T. and Beran, G. J. O. and Besley, N. A. and Herbert, J. M. and Lin, C. Y. and Van Voorhis, T. and Chien, S. H. and Sodt, A. and Steele, R. P. and Rassolov, V. A. and Maslen, P. E. and Korambath, P. P. and Adamson, R. D. and Austin, B. and Baker, J. and Byrd, E. F. C. and Dachsel, H. and Doerksen, R. J. and Dreuw, A. and Dunietz, B. D. and Dutoi, A. D. and Furlani, T. R. and Gwaltney, S. R. and Heyden, A. and Hirata, S. and Hsu, C.-P. and Kedziora, G. and Khalliulin, R. Z. and Klunzinger, P. and Lee, A. M. and Lee, M. S. and Liang, W. and Lotan, I. and Nair, N. and Peters, B. and Proynov, E. I. and Pieniazek, P. A. and Rhee, Y. M. and Ritchie, J. and Rosta, E. and Sherrill, C. D. and Simmonett, A. C. and Subotnik, J. E. and Woodcock III, H. L. and Zhang, W. and Bell, A. T. and Chakraborty, A. K. and Chipman, D. M. and Keil, F. J. and Warshel, A. and Hehre, W. J. and Schaefer III, H. F. and Kong , J. and Krylov, A. I. and Gill, P. M. W. and Head-Gordon, M.}, + Date-Added = {2013-12-31 05:21:17 +0000}, + Date-Modified = {2013-12-31 05:42:41 +0000}, + Journal = PCCP, + Pages = {3172--3191}, + Title = {Advances in methods and algorithms in a modern quantum chemistry program package}, + Volume = {8}, + Year = {2006}} + +@article{Ryc77, + Author = {Ryckaert, J.-P. and Ciccotti, G. and Berendsen, H. J.}, + Date-Added = {2013-12-31 05:16:04 +0000}, + Date-Modified = {2013-12-31 05:19:29 +0000}, + Journal = {J. Comput. Phys.}, + Keywords = {SHAKE algorithm}, + Pages = {327--341}, + Title = {Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes}, + Volume = {23}, + Year = {1977}} + +@article{Ess95, + Author = {Essmann, U. and Perera, L. and Berkowitz, M. L. and Darden, T. and Lee, H. and Pedersen, L. G.}, + Date-Added = {2013-12-31 05:12:10 +0000}, + Date-Modified = {2013-12-31 05:12:31 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {8577--8593}, + Title = {A smooth particle mesh Ewald method}, + Volume = {103}, + Year = {1995}} + +@article{Dar93, + Author = {Darden, T. and York, D. and Pedersen, L.}, + Date-Added = {2013-12-31 05:11:21 +0000}, + Date-Modified = {2013-12-31 05:12:04 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {10089--10092}, + Title = {Particle mesh Ewald: An Nâ‹…log(N) method for Ewald sums in large systems}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-ctc-siwar-2, + Date-Added = {2013-12-31 05:02:50 +0000}, + Date-Modified = {2013-12-31 06:21:12 +0000}, + Note = {For the records, we also carried our the same gas-phase procedure for dye {\bfseries 2} and obtained an average transition energy of 3.48 eV.}} + +@article{Son11, + Author = {Song, K.C. and Livanec, P.W. and Klauda, J.B. and Kuczera, K. and Dunn, R.C. and Im, W.}, + Date-Added = {2013-12-31 04:59:35 +0000}, + Date-Modified = {2013-12-31 04:59:35 +0000}, + Journal = JPCB, + Number = {19}, + Pages = {6157}, + Title = {Orientation of Fluorescent Lipid Analog BODIPY-PC to Probe Lipid Membrane Properties: Insights from Molecular Dynamics Simulations}, + Volume = {115}, + Year = {2011}} + +@article{Mac98a, + Author = {MacKerell Jr., A.D. and Bashford, D. and Bellott, M. and Dunbrack, R.L. and Evanseck, J.D. and Field, M.J. and Fischer, S. and Gao, J. and Guo, H. and Ha, S. and Joseph-McCarthy, D. and Kuchnir, L. and Kuczera, K. and Lau, F.T.K. and Mattos, C. and Michnick, S. and Ngo, T. and Nguyen, D.T. and Prodhom, B. and Reiher, W.E. and Roux, B. and Schlenkrich, M. and Smith, J.C. and Stote, R. and Straub, J. and Watanabe, M. and Wiorkiewicz-Kuczera, J. and Yin, D. and Karplus, M.}, + Date-Added = {2013-12-31 04:59:25 +0000}, + Date-Modified = {2013-12-31 05:05:26 +0000}, + Journal = JPCB, + Pages = {3586--3616}, + Title = {All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins}, + Volume = {102}, + Year = {1998}} + +@article{Pri10, + Author = {Pritchard, Benjamin and Autschbach, Jochen}, + Date-Added = {2013-12-28 14:36:58 +0000}, + Date-Modified = {2013-12-28 14:37:01 +0000}, + Doi = {10.1002/cphc.201000054}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {camphorquinone, circular dichroism, density functional calculations, hydrindanone, luminescence}, + Number = {11}, + Pages = {2409--2415}, + Publisher = {WILEY-VCH Verlag}, + Title = {Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone}, + Url = {http://dx.doi.org/10.1002/cphc.201000054}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000054}} + +@article{Mur13, + Author = {Murugan, N Arul and Apostolov, Rossen and Rinkevicius, Zilvinas and Kongsted, Jacob and Lindahl, Erik and Agren, Hans}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Pages = {13590--13597}, + Title = {Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane.}, + Volume = {135}, + Year = {2013}} + +@article{Eri12, + Author = {Eriksen, Janus J. and Sauer, Stephan P A. and Mikkelsen, Kurt V. and Jensen, Hans J Aa and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = JCC, + Pages = {2012--2022}, + Title = {On the importance of excited state dynamic response electron correlation in polarizable embedding methods.}, + Volume = {33}, + Year = {2012}} + +@article{Ste11b, + Author = {Steindal, Arnfinn Hykkerud and Ruud, Kenneth and Frediani, Luca and Aidas, Kestutis and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:44 +0000}, + Journal = JPCB, + Pages = {3027--3037}, + Title = {Excitation energies in solution: the fully polarizable QM/MM/PCM method.}, + Volume = {115}, + Year = {2011}} + +@article{Heg79, + Abstract = { A computational approach to the direct configuration interaction method is described. The method is formulated using the calculus of the generators of the unitary group. The simple structure of the generator matrices within the harmonic excitation level scheme is exploited to give a computational method that is competitive with traditional approaches. A new scheme for basis set truncation in the case of partial configuration interaction is devised employing orbital populations. It is also shown that the block structure of the generator matrices leads to the definition of a new order parameter for perturbation methods which is both effective and convenient. }, + Author = {Hegarty, Dermot and Robb, Michael A.}, + Date-Added = {2013-12-19 08:11:25 +0000}, + Date-Modified = {2017-11-02 17:25:30 +0000}, + Doi = {10.1080/00268977900102871}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268977900102871}, + Journal = {Mol. Phys.}, + Number = {6}, + Pages = {1795-1812}, + Title = {Application of Unitary Group Methods to Configuration Interaction Calculations}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Volume = {38}, + Year = {1979}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268977900102871}} + +@unpublished{zzz-tdrev-3, + Date-Added = {2013-12-19 08:05:42 +0000}, + Date-Modified = {2013-12-19 08:05:42 +0000}, + Note = {Exception exists as the Killer Red FP which is capable of killing cells upon exposure to light and in presence of oxygen.}} + +@article{Val10a, + Author = {Vallverdu, G. and Demachy , I. and M{\'e}rola, F. and Pasquier, H. and Ridard, J. and L{\'e}vy, B.}, + Date-Added = {2013-12-18 20:46:01 +0000}, + Date-Modified = {2013-12-18 20:46:01 +0000}, + Journal = {Proteins}, + Keywords = {ECFP; Cerulean}, + Pages = {1040 - 1054}, + Title = {Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations}, + Volume = {78}, + Year = {2010}} + +@article{Nem06, + Author = {Nemukhin, A. V. and Topol, I. A. and Burt, S. K}, + Date-Added = {2013-12-18 20:44:48 +0000}, + Date-Modified = {2013-12-18 20:44:48 +0000}, + Journal = JCTC, + Keywords = {asFP;Chromophore; DFT}, + Pages = {292--299}, + Title = {Electronic Excitations of the Chromophore from the Fluorescent Protein asFP595 in Solutions}, + Volume = {2}, + Year = {2006}} + +@article{Alt09, + Author = {Altun, A. and Yokoyama, S. and Morokuma, K.}, + Date-Added = {2013-12-18 20:41:36 +0000}, + Date-Modified = {2013-12-18 20:42:08 +0000}, + Doi = {10.1021/jp807172h}, + Journal = JPCB, + Pages = {16883--16890}, + Title = {Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab Initio Quantum Mechanics/Molecular Mechanics Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Volume = {112}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807172h}} + +@article{Chu10, + __Markedentry = {[laurent-a:]}, + Abstract = {Unique heme-containing tryptophan 2,3-dioxygenase (TDO) and indoleamine + 2,3-dioxygenase (IDO) catalyze oxidative cleavage of the pyrrole + ring of L-tryptophan (Trp). Although these two heme dioxygenases + were discovered more than 40 years ago, their reaction mechanisms + were still poorly understood. Encouraged by recent X-ray crystal + structures, new mechanistic pathways were proposed. We performed + ONIOM(B3LYP:Amber) calculations with explicit consideration of the + protein environment to study various possible reaction mechanisms + for bacterial TDO. The ONIOM calculations do not support the proposed + mechanisms (via either formation of the dioxetane intermediate or + Criegee-type rearrangement); a mechanism that is exceptional in the + hemes emerges. It starts with (1) direct radical addition of a ferric-superoxide + intermediate with C2 of the indole of Trp, followed by (2) ring-closure + via homolytic O-O cleavage to give epoxide and ferryl-oxo (Cpd II) + intermediates, (3) acid-catalyzed regiospecific ring-opening of the + epoxide, (4) oxo-attack, and (5) finally C-C bond cleavage concerted + with back proton transfer. The involvement of dual oxidants, ferric-superoxide + and ferryl-oxo (Cpd II) intermediates, is proposed to be responsible + for the dioxygenase reactivity in bacterial TDO. In particular, the + not-well-recognized ferric-superoxide porphyrin intermediate is found + to be capable of reacting with pi-systems via direct radical addition, + an uncommon dioxygen activation in the hemes. The comparison between + Xanthomonas campestris TDO and some heme as well non-heme oxygenases + is also discussed.}, + Author = {Chung, Lung Wa and Li, Xin and Sugimoto, Hiroshi and Shiro, Yoshitsugu and Morokuma, Keiji}, + Date-Added = {2013-12-18 20:41:17 +0000}, + Date-Modified = {2013-12-18 20:41:27 +0000}, + Doi = {10.1021/ja103530v}, + Institution = {Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Carrier Proteins, chemistry/metabolism; Catalysis; Computer Simulation; Crystallography, X-Ray; Ferrous Compounds, chemistry; Hemeproteins, chemistry/metabolism; Indoleamine-Pyrrole 2,3,-Dioxygenase, chemistry/metabolism; Models, Molecular; Molecular Structure; Oxidation-Reduction; Tryptophan Oxygenase, chemistry/metabolism; Tryptophan, chemistry; Xanthomonas campestris, enzymology}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {34}, + Pages = {11993--12005}, + Pmid = {20698527}, + Title = {ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants.}, + Url = {http://dx.doi.org/10.1021/ja103530v}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja103530v}} + +@article{Sli10, + Abstract = {A hybrid quantum mechanics/molecular mechanics (QM/MM) method for + the electronic excited states has been developed. The equation-of-motion + coupled cluster with single and double excitations method (EOM-CCSD) + is used for the QM region, while the effective fragment potential + (EFP) method describes a MM part. The EFP method overcomes the most + significant limitation of QM/MM by replacing empirical MM interactions + and QM/MM coupling by parameter-free first-principles-based ones, + while retaining the computational efficiency of QM/MM. The developed + QM/MM scheme involves quantum-mechanical coupling of the electrostatic + and polarization terms in the QM/MM Hamiltonian and allows accurate + calculation of the electronic excited states of chromophores in various + environments. Applications to the water complexes of formaldehyde + and p-nitroaniline show that the orbital relaxation of the solute + in the electric field of the solvent provides the majority of the + solvatochromic effect, and the response of the polarizable environment + to the density of the specific electronic state is much smaller in + magnitude.}, + Author = {Lyudmila V Slipchenko}, + Date-Added = {2013-12-18 20:41:04 +0000}, + Date-Modified = {2013-12-31 05:27:25 +0000}, + Doi = {10.1021/jp101797a}, + Institution = {Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. lslipchenko@purdue.edu}, + Journal = JPCA, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Owner = {adele}, + Pages = {8824--8830}, + Pmid = {20504011}, + Timestamp = {2011.11.09}, + Title = {Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp101797a}} + +@article{Sch11, + Abstract = {Rhodopsin (Rh) and bathorhodopsin (bathoRh) quantum-mechanics/molecular-mechanics + models based on ab initio multiconfigurational wave functions are + employed to look at the light induced Ï€-bond breaking and reconstitution + occurring during the Rh → bathoRh and bathoRh → Rh isomerizations. + More specifically, semiclassical trajectory computations are used + to compare the excited (S(1)) and ground (S(0)) state dynamics characterizing + the opposite steps of the Rh/bathoRh photochromic cycle during the + first 200 fs following photoexcitation. We show that the information + contained in these data provide an unprecedented insight into the + sub-picosecond Ï€-bond reconstitution process which is at the basis + of the reactivity of the protein embedded 11-cis and all-trans retinal + chromophores. More specifically, the data point to the phase and + amplitude of the skeletal bond length alternation stretching mode + as the key factor switching the chromophore to a bonding state. It + is also confirmed/found that the phase and amplitude of the hydrogen-out-of-plane + mode controls the stereochemical outcome of the forward and reverse + photoisomerizations.}, + Author = {Schapiro, Igor and Ryazantsev, Mikhail Nikolaevich and Frutos, Luis Manuel and Ferr\' e, Nicolas and Lindh, Roland and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:42 +0000}, + Date-Modified = {2013-12-18 20:40:53 +0000}, + Doi = {10.1021/ja1056196}, + Institution = {Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403, United States.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Electrons; Isomerism; Light; Photochemical Processes; Protein Conformation; Quantum Theory; Rhodopsin, chemistry/radiation effects}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {10}, + Pages = {3354--3364}, + Pmid = {21341699}, + Title = {The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.}, + Url = {http://dx.doi.org/10.1021/ja1056196}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja1056196}} + +@article{Hui13, + Author = {Huix-Rotllant, Miquel and Filatov, Michael and Gozem, Samer and Schapiro, Igor and Olivucci, Massimo and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:40:31 +0000}, + Date-Modified = {2013-12-18 20:40:31 +0000}, + Journal = JCTC, + Number = {9}, + Pages = {3917--3932}, + Publisher = {ACS Publications}, + Title = {Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model}, + Volume = {9}, + Year = {2013}} + +@article{Mel12, + Abstract = {We look at the possibility to compute and understand the color change + occurring upon mutation of a photochromic protein. Accordingly, ab + initio multiconfigurational quantum chemical methods are used to + construct basic quantum-mechanics/molecular-mechanics (QM/MM) models + for a small mutant library of the sensory rhodopsin of Anabaena (Nostoc) + sp. PCC7120 cyanobacterium. Together with the wild-type forms, a + set of 26 absorption maxima spanning a ca. 80 nm range is obtained. + We show that these models can be used to capture the electrostatic + change controlling the computed color variation and the change in + the ionization of specific side chains.}, + Author = {Melaccio, Federico and Ferr\'e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:16 +0000}, + Date-Modified = {2013-12-18 20:40:22 +0000}, + Doi = {10.1039/c2cp40940b}, + Institution = {Universit{\`a} di Siena, Dipartimento di Chimica, via A. De Gasperi 2, I-53100, Siena, Italy.}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Anabaena, chemistry; Color; Models, Molecular; Molecular Structure; Mutation; Quantum Theory; Rhodopsin, chemistry/genetics; Static Electricity}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12485--12495}, + Pmid = {22699180}, + Title = {Quantum chemical modeling of rhodopsin mutants displaying switchable colors.}, + Url = {http://dx.doi.org/10.1039/c2cp40940b}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40940b}} + +@article{Goz12, + Abstract = {Spontaneous electrical signals in the retina's photoreceptors impose + a limit on visual sensitivity. Their origin is attributed to a thermal, + rather than photochemical, activation of the transduction cascade. + Although the mechanism of such a process is under debate, the observation + of a relationship between the maximum absorption wavelength (λ(max)) + and the thermal activation kinetic constant (k) of different visual + pigments (the Barlow correlation) indicates that the thermal and + photochemical activations are related. Here we show that a quantum + chemical model of the bovine rod pigment provides a molecular-level + understanding of the Barlow correlation. The transition state mediating + thermal activation has the same electronic structure as the photoreceptor + excited state, thus creating a direct link between λ(max) and k. + Such a link appears to be the manifestation of intrinsic chromophore + features associated with the existence of a conical intersection + between its ground and excited states.}, + Author = {Gozem, Samer and Schapiro, Igor and Ferr\' e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:11 +0000}, + Date-Modified = {2013-12-18 20:40:11 +0000}, + Doi = {10.1126/science.1220461}, + Institution = {Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403, USA.}, + Journal = {Science}, + Keywords = {Animals; Cattle; Isomerism; Kinetics; Models, Chemical; Photochemical Processes; Quantum Theory; Retinal Rod Photoreceptor Cells, chemistry/physiology; Rhodopsin, chemistry/physiology; Rod Opsins, chemistry/physiology; Schiff Bases; Temperature; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {6099}, + Pages = {1225--1228}, + Pii = {337/6099/1225}, + Pmid = {22955833}, + Title = {The molecular mechanism of thermal noise in rod photoreceptors.}, + Url = {http://dx.doi.org/10.1126/science.1220461}, + Volume = {337}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1126/science.1220461}} + +@article{Oli08, + Author = {Massimo Olivucci and Fabrizio Santoro}, + Date-Added = {2013-12-18 20:39:57 +0000}, + Date-Modified = {2014-05-20 11:51:07 +0000}, + Doi = {10.1002/anie.200800898}, + Institution = {Dipartimento di Chimica dell'Universit{\`a} di Siena via A. Moro 2, 53100 Siena, Italy. molivuc@bgnet.bgsu.edu}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {34}, + Owner = {adele}, + Pages = {6322--6325}, + Pmid = {18680114}, + Timestamp = {2009.07.09}, + Title = {Chemical selectivity through control of excited-state dynamics.}, + Url = {http://dx.doi.org/10.1002/anie.200800898}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800898}} + +@article{Str08, + Author = {Strambi, A. and Coto, P.B. and Frutos, L.M. and Ferr\'e, N. and Olivucci, M.}, + Date-Added = {2013-12-18 20:39:50 +0000}, + Date-Modified = {2013-12-18 20:39:50 +0000}, + Journal = JACS, + Keywords = {Rhodopsin}, + Number = {11}, + Pages = {3382--3388}, + Title = {Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin}, + Volume = {130}, + Year = {2008}} + +@article{Nav13, + Abstract = {A usual strategy in both experimental and theoretical studies on bio- + and chemiluminescence is to analyze the fluorescent properties of + the bio- and chemiluminescence reaction product. Recent findings + in a coelenteramide and Cypridina oxyluciferin model raise a concern + on the validity of this procedure, showing that the light emitters + in each of these luminescent processes might differ. Here, the thermal + decomposition path of the firefly dioxetanone and the light emission + states of the Firefly oxyluciferin responsible for the bio-, chemiluminescence, + and fluorescence of the molecule are characterized using ab initio + quantum chemistry and hybrid quantum chemistry/molecular mechanics + methods to determine if the scenario found in the coelenteramide + and Cypridina oxyluciferin study does also apply to the Firefly bioluminescent + systems. The results point out to a unique emission state in the + bio-, chemiluminescence, and fluorescence phenomena of the Firefly + oxyluciferin and, therefore, using fluorescence properties of this + system is reasonable.}, + Author = {Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Yue, Ling and Liu, Ya-Jun and Ferr\'e, Nicolas and Lindh, Roland}, + Date-Added = {2013-12-18 20:39:10 +0000}, + Date-Modified = {2013-12-18 20:39:10 +0000}, + Doi = {10.1111/php.12007}, + Institution = {Molecular Science Institute School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa. isabelle.navizet@wits.ac.za}, + Journal = {Photochem Photobiol}, + Keywords = {Animals; Benzeneacetamides, chemistry; Fireflies, chemistry; Firefly Luciferin, chemistry; Fluorescence; Heterocyclic Compounds, 1-Ring, chemistry; Indoles, chemistry; Light; Luminescence; Models, Molecular; Molecular Structure; Pyrazines, chemistry; Quantum Theory; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {2}, + Pages = {319--325}, + Pmid = {23057607}, + Title = {Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?}, + Url = {http://dx.doi.org/10.1111/php.12007}, + Volume = {89}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/php.12007}} + +@article{Che12c, + Author = {Chen, Shu-Feng and Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Lindh, Roland and Liu, Ya-Jun and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:59 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2796--2807}, + Publisher = {ACS Publications}, + Title = {Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study}, + Volume = {8}, + Year = {2012}} + +@article{Che13a, + Abstract = {Aequorea victoria is a type of jellyfish that is known by its famous + protein, green fluorescent protein (GFP), which has been widely used + as a probe in many fields. Aequorea has another important protein, + aequorin, which is one of the members of the EF-hand calcium-binding + protein family. Aequorin has been used for intracellular calcium + measurements for three decades, but its bioluminescence mechanism + remains largely unknown. One of the important reasons is the lack + of clear and reliable knowledge about the light emitters, which are + complex. Several neutral and anionic forms exist in chemiexcited, + bioluminescent, and fluorescent states and are connected with the + H-bond network of the binding cavity in the protein. We first theoretically + investigated aequorin chemiluminescence, bioluminescence, and fluorescence + in real proteins by performing hybrid quantum mechanics and molecular + mechanics methods combined with a molecular dynamics method. For + the first time, this study reported the origin and clear differences + in the chemiluminescence, bioluminescence and fluorescence of aequorin, + which is important for understanding the bioluminescence not only + of jellyfish, but also of many other marine organisms (that have + the same coelenterazine caved in different coelenterazine-type luciferases).}, + Author = {Chen, Shu-Feng and Ferr\'e, Nicolas and Liu, Ya-Jun}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:57 +0000}, + Doi = {10.1002/chem.201300678}, + Institution = {Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, 100875, PR China.}, + Journal = {Chem. Eur. J.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {26}, + Pages = {8466--8472}, + Pmid = {23670851}, + Title = {QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms.}, + Url = {http://dx.doi.org/10.1002/chem.201300678}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300678}} + +@article{Ans12, + Author = {Ansbacher, Tamar and Srivastava, Hemant Kumar and Stein, Tamar and Baer, Roi and Merkx, Maarten and Shurki, Avital}, + Date-Added = {2013-12-18 20:29:16 +0000}, + Date-Modified = {2019-08-02 15:56:32 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {12}, + Pages = {4109--4117}, + Publisher = {Royal Society of Chemistry}, + Title = {Calculation of transition dipole moment in fluorescent proteins---towards efficient energy transfer}, + Volume = {14}, + Year = {2012}} + +@article{Cur13, + Abstract = {Structure-based calculations are combined with quantitative modeling + of spectra and energy transfer dynamics to detemine the energy transfer + scheme of the PE545 principal light-harvesting antenna of the cryptomonad + Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular + mechanics (QM/MM) method that allows us to account for pigment-protein + interactions at atomic detail in site energies, transition dipole + moments, and electronic couplings. In addition, conformational flexibility + of the pigment-protein complex is accounted for through molecular + dynamics (MD) simulations. We find that conformational disorder largely + smoothes the large energetic differences predicted from the crystal + structure between the pseudosymmetric pairs PEB50/61C-PEB50/61D and + PEB82C-PEB82D. Moreover, we find that, in contrast to chlorophyll-based + photosynthetic complexes, pigment composition and conformation play + a major role in defining the energy ladder in the PE545 complex, + rather than specific pigment-protein interactions. This is explained + by the remarkable conformational flexibility of the eight bilin pigments + in PE545, characterized by a quasi-linear arrangement of four pyrrole + units. The MD-QM/MM site energies allow us to reproduce the main + features of the spectra, and minor adjustments of the energies of + the three red-most pigments DBV19A, DBV19B, and PEB82D allow us to + model the spectra of PE545 with a similar quality compared to our + original model (model E from Novoderezhkin et al. Biophys. J.2010, + 99, 344), which was extracted from the spectral and kinetic fit. + Moreover, the fit of the transient absorption kinetics is even better + in the new structure-based model. The largest difference between + our previous and present results is that the MD-QM/MM calculations + predict a much smaller gap between the PEB50/61C and PEB50/61D sites, + in better accord with chemical intuition. We conclude that the current + adjusted MD-QM/MM energies are more reliable in order to explore + the spectral properties and energy transfer dynamics in the PE545 + complex.}, + Author = {Curutchet, Carles and Novoderezhkin, Vladimir I. and Kongsted, Jacob and Mu{\~n}oz-Losa, Aurora and {van Grondelle}, Rienk and Scholes, Gregory D. and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:11 +0000}, + Date-Modified = {2016-10-08 17:33:03 +0000}, + Doi = {10.1021/jp305033d}, + Institution = {Departament de Fisicoqu{\'\i}mica, Facultat de Farm{\`a}cia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain. carles.curutchet@ub.edu}, + Journal = {J. Phys. Chem. B}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {4263--4273}, + Pmid = {22992117}, + Title = {Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation.}, + Url = {http://dx.doi.org/10.1021/jp305033d}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp305033d}} + +@article{Ang13, + Abstract = {Metal nanoparticles (MNPs) can have a dramatic effect on the electronic + energy transfer (EET) between donor and acceptor molecular dyes. + In addition, such an effect can be modulated by the presence of a + solvent. Here we present a novel multiscale QM/continuum approach + which can both treat MNP-solvent-mediated EET and take into account + the effects of the MNPs in all the photophysical processes into play + (absorption and emission), including the competitive energy transfer + from the molecular systems to the metal. By applying such a unified + theoretical framework, we show that the excitonic interactions in + stacked dimers are generally reduced by the presence of MNPs. In + contrast, for setups in which the two transferring moieties are separated + by the MNPs, the presence of the metal results in a direct enhancement + of the coupling but, when the competing process of quenching by the + MNP is also considered, the final effect is almost invariably a reduction + of the efficiency of the EET process. Only for particular donor-MNP-acceptor + setups, the model shows that waveguide-like behavior can be obtained, + in these cases the excitation energy of the donor can be transferred + to the acceptor over distances much longer than those allowed by + the conventional F{\"o}rster mechanism.}, + Author = {Angioni, Ambra and Corni, Stefano and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:01 +0000}, + Date-Modified = {2013-12-18 20:29:01 +0000}, + Doi = {10.1039/c2cp44010e}, + Institution = {Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Risorgimento 35, 56126 Pisa, Italy.}, + Journal = {Phys Chem Chem Phys}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {9}, + Pages = {3294--3303}, + Pmid = {23361439}, + Title = {Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation.}, + Url = {http://dx.doi.org/10.1039/c2cp44010e}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp44010e}} + +@article{Spe11, + Abstract = {We provide a critical examination of two different methods for generating + a donor-acceptor electronic coupling trajectory from a molecular + dynamics (MD) trajectory and three methods for sampling that coupling + trajectory, allowing the modeling of experimental observables directly + from the MD simulation. In the first coupling method we perform a + single quantum-mechanical (QM) calculation to characterize the excited + state behavior, specifically the transition dipole moment, of the + fluorescent probe, which is then mapped onto the configuration space + sampled by MD. We then utilize these transition dipoles within the + ideal dipole approximation (IDA) to determine the electronic coupling + between the probes that mediates the transfer of energy. In the second + method we perform a QM calculation on each snapshot and use the complete + transition densities to calculate the electronic coupling without + need for the IDA. The resulting coupling trajectories are then sampled + using three methods ranging from an independent sampling of each + trajectory point (the independent snapshot method) to a Markov chain + treatment that accounts for the dynamics of the coupling in determining + effective rates. The results show that the IDA significantly overestimates + the energy transfer rate (by a factor of 2.6) during the portions + of the trajectory in which the probes are close to each other. Comparison + of the sampling methods shows that the Markov chain approach yields + more realistic observables at both high and low FRET efficiencies. + Differences between the three sampling methods are discussed in terms + of the different mechanisms for averaging over structural dynamics + in the system. Convergence of the Markov chain method is carefully + examined. Together, the methods for estimating coupling and for sampling + the coupling provide a mechanism for directly connecting the structural + dynamics modeled by MD with fluorescence observables determined through + FRET experiments.}, + Author = {Speelman, Amy L. and Mu{\~n}oz-Losa, Aurora and Hinkle, Katie L. and VanBeek, Darren B. and Mennucci, Benedetta and Krueger, Brent P.}, + Date-Added = {2013-12-18 20:28:40 +0000}, + Date-Modified = {2013-12-18 20:28:40 +0000}, + Doi = {10.1021/jp1095344}, + Institution = {Department of Chemistry, Hope College, Holland, Michigan 49423, United States.}, + Journal = JPCA, + Keywords = {Fluorescence; Fluorescent Dyes, chemistry; Models, Chemical; Models, Molecular; Molecular Dynamics Simulation; Muramidase, chemistry/metabolism; Quantum Theory}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {3997--4008}, + Pmid = {21417498}, + Title = {Using molecular dynamics and quantum mechanics calculations to model fluorescence observables.}, + Url = {http://dx.doi.org/10.1021/jp1095344}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp1095344}} + +@article{Hoe11, + Abstract = {F{\"o}rster Resonance Energy Transfer (FRET) experiments probe molecular + distances via distance dependent energy transfer from an excited + donor dye to an acceptor dye. Single molecule experiments not only + probe average distances, but also distance distributions or even + fluctuations, and thus provide a powerful tool to study biomolecular + structure and dynamics. However, the measured energy transfer efficiency + depends not only on the distance between the dyes, but also on their + mutual orientation, which is typically inaccessible to experiments. + Thus, assumptions on the orientation distributions and averages are + usually made, limiting the accuracy of the distance distributions + extracted from FRET experiments. Here, we demonstrate that by combining + single molecule FRET experiments with the mutual dye orientation + statistics obtained from Molecular Dynamics (MD) simulations, improved + estimates of distances and distributions are obtained. From the simulated + time-dependent mutual orientations, FRET efficiencies are calculated + and the full statistics of individual photon absorption, energy transfer, + and photon emission events is obtained from subsequent Monte Carlo + (MC) simulations of the FRET kinetics. All recorded emission events + are collected to bursts from which efficiency distributions are calculated + in close resemblance to the actual FRET experiment, taking shot noise + fully into account. Using polyproline chains with attached Alexa + 488 and Alexa 594 dyes as a test system, we demonstrate the feasibility + of this approach by direct comparison to experimental data. We identified + cis-isomers and different static local environments as sources of + the experimentally observed heterogeneity. Reconstructions of distance + distributions from experimental data at different levels of theory + demonstrate how the respective underlying assumptions and approximations + affect the obtained accuracy. Our results show that dye fluctuations + obtained from MD simulations, combined with MC single photon kinetics, + provide a versatile tool to improve the accuracy of distance distributions + that can be extracted from measured single molecule FRET efficiencies.}, + Author = {Martin Hoefling and Nicola Lima and Dominik Haenni and Claus A M Seidel and Benjamin Schuler and Helmut Grubm{\"u}ller}, + Date-Added = {2013-12-18 20:28:31 +0000}, + Date-Modified = {2013-12-18 20:28:31 +0000}, + Doi = {10.1371/journal.pone.0019791}, + Institution = {Theoretical and Computational Biophysics Department, Max Planck Institute for Biophysical Chemistry, G{\"o}ttingen, Germany.}, + Journal = {PLoS One}, + Keywords = {Coloring Agents, chemistry; Energy Transfer; Fluorescence Resonance Energy Transfer, methods; Molecular Structure; Monte Carlo Method; Peptides, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {5}, + Owner = {adele}, + Pages = {e19791}, + Pii = {PONE-D-11-01089}, + Pmid = {21629703}, + Timestamp = {2011.10.25}, + Title = {Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach.}, + Url = {http://dx.doi.org/10.1371/journal.pone.0019791}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1371/journal.pone.0019791}} + +@article{Bee07, + Author = {VanBeek, D.B. and Zwier, M.C. and Shorb, J.M. and Krueger, B.P.}, + Date-Added = {2013-12-18 20:27:17 +0000}, + Date-Modified = {2013-12-18 20:27:30 +0000}, + Journal = {Biophys. J.}, + Number = {12}, + Pages = {4168--4178}, + Publisher = {Elsevier}, + Title = {Fretting about FRET: correlation between [kappa] and R}, + Volume = {92}, + Year = {2007}} + +@article{You14, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:47 +0000}, + Date-Modified = {2013-12-18 20:21:55 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Publisher = {Wiley Online Library}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2014}} + +@article{Hsu09, + Abstract = {The transport of charge via electrons and the transport of excitation + energy via excitons are two processes of fundamental importance in + diverse areas of research. Characterization of electron transfer + (ET) and excitation energy transfer (EET) rates are essential for + a full understanding of, for instance, biological systems (such as + respiration and photosynthesis) and opto-electronic devices (which + interconvert electric and light energy). In this Account, we examine + one of the parameters, the electronic coupling factor, for which + reliable values are critical in determining transfer rates. Although + ET and EET are different processes, many strategies for calculating + the couplings share common themes. We emphasize the similarities + in basic assumptions between the computational methods for the ET + and EET couplings, examine the differences, and summarize the properties, + advantages, and limits of the different computational methods. The + electronic coupling factor is an off-diagonal Hamiltonian matrix + element between the initial and final diabatic states in the transport + processes. ET coupling is essentially the interaction of the two + molecular orbitals (MOs) where the electron occupancy is changed. + Singlet excitation energy transfer (SEET), however, contains a Frster + dipole-dipole coupling as its most important constituent. Triplet + excitation energy transfer (TEET) involves an exchange of two electrons + of different spin and energy; thus, it is like an overlap interaction + of two pairs of MOs. Strategies for calculating ET and EET couplings + can be classified as (1) energy-gap-based approaches, (2) direct + calculation of the off-diagonal matrix elements, or (3) use of an + additional operator to describe the extent of charge or excitation + localization and to calculate the coupling value. Some of the difficulties + in calculating the couplings were recently resolved. Methods were + developed to remove the nondynamical correlation problem from the + highly precise coupled cluster models for ET coupling. It is now + possible to obtain reliable ET couplings from entry-level excited-state + Hamiltonians. A scheme to calculate the EET coupling in a general + class of systems, regardless of the contributing terms, was also + developed. In the past, empirically derived parameters were heavily + invoked in model description of charge and excitation energy drifts + in a solid-state device. Recent advances, including the methods described + in this Account, permit the first-principle quantum mechanical characterization + of one class of the parameters in such descriptions, enhancing the + predictive power and allowing a deeper understanding of the systems + involved.}, + Author = {Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:10 +0000}, + Date-Modified = {2013-12-18 20:21:10 +0000}, + Doi = {10.1021/ar800153f}, + Institution = {Institute of Chemistry, Academia Sinica, 128 Section 2 Academia Road, Nankang, Taipei 115, Taiwan. cherri@sinica.edu.tw}, + Journal = {Acc Chem Res}, + Keywords = {Algorithms; Electron Transport; Electrons; Energy Transfer; Solvents, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {4}, + Pages = {509--518}, + Pii = {10.1021/ar800153f}, + Pmid = {19215069}, + Title = {The electronic couplings in electron transfer and excitation energy transfer.}, + Url = {http://dx.doi.org/10.1021/ar800153f}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800153f}} + +@article{Sch05, + Author = {Schr{\"o}der, G.F. and Alexiev, U. and Grubm{\"u}ller, H.}, + Date-Added = {2013-12-18 20:20:34 +0000}, + Date-Modified = {2013-12-18 20:20:47 +0000}, + Journal = {Biophys. J.}, + Number = {6}, + Pages = {3757--3770}, + Publisher = {Elsevier}, + Title = {Simulation of fluorescence anisotropy experiments: probing protein dynamics}, + Volume = {89}, + Year = {2005}} + +@article{Tre97, + Author = {Tretiak, S. and Chernyak, V. and Mukamel, S.}, + Date-Added = {2013-12-18 20:19:31 +0000}, + Date-Modified = {2013-12-18 20:19:31 +0000}, + Journal = JACS, + Number = {47}, + Pages = {11408--11419}, + Title = {Two-dimensional real-space analysis of optical excitations in acceptor-substituted carotenoids}, + Volume = {119}, + Year = {1997}} + +@article{Kru98, + Author = {Krueger, B.P. and Scholes, G.D. and Fleming, G.R.}, + Date-Added = {2013-12-18 20:18:27 +0000}, + Date-Modified = {2013-12-18 20:18:47 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {27}, + Pages = {5378--5386}, + Publisher = {ACS Publications}, + Title = {Calculation of couplings and energy-transfer pathways between the pigments of LH2 by the ab initio transition density cube method}, + Volume = {102}, + Year = {1998}} + +@article{Fos60, + Author = {Foster, J. M. and Boys, S. F.}, + Date-Added = {2013-12-18 20:16:08 +0000}, + Date-Modified = {2013-12-18 20:16:08 +0000}, + Journal = {Rev. Mod. Phys.,}, + Keywords = {Localization BF}, + Pages = {300--}, + Volume = {32}, + Year = {1960}} + +@article{For48, + Author = {F{\"o}rster, T.}, + Date-Added = {2013-12-18 20:16:02 +0000}, + Date-Modified = {2013-12-18 20:16:02 +0000}, + Journal = {Annu. Phys.}, + Pages = {55--75}, + Volume = {2}, + Year = {1948}} + +@article{Tin05, + Author = {Tinnefeld ,P. and Sauer, M.}, + Date-Added = {2013-12-18 20:12:26 +0000}, + Date-Modified = {2013-12-18 20:12:26 +0000}, + Journal = ACIE, + Pages = {2642-- 2671}, + Title = {Branching Out of Single-Molecule Fluorescence Spectroscopy: Challenges for Chemistry and Influence on Biology}, + Volume = {44}, + Year = {2005}} + +@article{Cha13b, + Author = {Chantzis, Agisilaos and Very, Thibaut and Daniel, Chantal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 20:05:47 +0000}, + Date-Modified = {2013-12-18 20:06:42 +0000}, + Journal = CPL, + Pages = {133--137}, + Publisher = {Elsevier}, + Title = {Theoretical Evidence of Photo-Induced Charge Transfer from DNA to Intercalated Ruthenium (II) Organometallic Complexes}, + Volume = {578}, + Year = {2013}} + +@article{Loo07d, + Author = {Loos, P.-F. and Assfeld, X.}, + Date-Added = {2013-12-18 20:05:29 +0000}, + Date-Modified = {2013-12-18 20:05:29 +0000}, + Journal = {AIP Conf. Proc.}, + Pages = {308--315}, + Title = {Peptidic bond: LSCF +3,+5/MM}, + Volume = {963}, + Year = {2007}} + +@article{Bia11, + Abstract = {A Density Functional Theory (DFT) study of the absorbance and fluorescence + emission characteristics of the cyanine thiazole orange (TO) in solution + and when intercalated in DNA was carried out in combination with + spectrophotometric and spectrofluorometric experiments under different + conditions (temperature, concentration, solvent viscosity). T-jump + relaxation kinetics of the TO monomer-dimer conversion enabled the + thermodynamic parameters of this process to be evaluated. The overall + data collected provided information on the features of the "light-switch" + by the fluorescent TO and the comparison between experimental and + calculated photo-physical properties allowed us to explain and rationalize + both shifts and quenching/enhancing effects on fluorescence due to + solvation, dimerisation and intercalation in the DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Marini, Alberto and Mennucci, Benedetta and Secco, Fernando}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c1cp20812h}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35, 56126 Pisa, Italy.}, + Journal = PCCP, + Keywords = {Benzothiazoles, chemistry; DNA, chemistry; Intercalating Agents, chemistry; Light; Quantum Theory; Quinolines, chemistry; Solutions, chemistry; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jul}, + Number = {27}, + Pages = {12595--12602}, + Pmid = {21660321}, + Title = {Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study.}, + Url = {http://dx.doi.org/10.1039/c1cp20812h}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c1cp20812h}} + +@article{Bia13, + Abstract = {The fluorescent probe 4',6-diamidino-2-phenylindole (DAPI) is a dye + known to interact with polynucleotides in a non-univocal manner, + both intercalation and minor groove binding modes being possible, + and to specifically change its photophysical properties according + to the different environments. To investigate this behavior, quantum-mechanical + calculations using time-dependent density functional theory (TDDFT), + coupled with polarizable continuum and/or atomistic models, were + performed in combination with spectroscopic measurements of the probe + in the different environments, ranging from a homogeneous solution + to the minor groove or intercalation pockets of double stranded nucleic + acids. According to our simulation, the electronic transition involves + a displacement of the electron charge towards the external amidine + groups and this feature makes the absorption energies very environment-sensitive + while a much smaller sensitivity is seen in the fluorescence energies. + Moreover, the calculations show that the DAPI molecule, when minor + groove bound to the nucleic acid, presents both a reduced geometrical + flexibility because of the rigid DNA pocket and a reduced polarization + due to the very "apolar" microenvironment. All these effects can + be used to better understand the observed enhancement of the fluorescence, + which makes it an excellent marker for DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Secco, Fernando and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c3cp44058c}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35-56126 Pisa, Italy. alessandro.biancardi@for.unipi.it}, + Journal = PCCP, + Keywords = {Animals; Cattle; DNA, chemistry; Fluorescent Dyes, chemistry; Hydrogen-Ion Concentration; Indoles, chemistry; Photochemical Processes; Quantum Theory; Spectrophotometry, Ultraviolet; Time Factors; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {13}, + Pages = {4596--4603}, + Pmid = {23423468}, + Title = {An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.}, + Url = {http://dx.doi.org/10.1039/c3cp44058c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c3cp44058c}} + +@article{Ama12, + Author = {Amat, Pietro and Nifos{\`\i}, Riccardo}, + Date-Added = {2013-12-18 20:01:57 +0000}, + Date-Modified = {2013-12-18 20:01:57 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {497--508}, + Publisher = {ACS Publications}, + Title = {Spectral ``Fine'' Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State}, + Volume = {9}, + Year = {2012}} + +@article{Cot09, + Author = {Coto, PB and Roca-Sanju{\'a}n, D and Serrano-Andr{\'e}s, L and Mart{\'\i}n-Pend{\'a}s, A and Mart{\'\i}, S and Andr{\'e}s, J}, + Date-Added = {2013-12-18 20:01:51 +0000}, + Date-Modified = {2013-12-18 20:01:51 +0000}, + Journal = JCTC, + Number = {11}, + Pages = {3032--3038}, + Publisher = {ACS Publications}, + Title = {Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo}, + Volume = {5}, + Year = {2009}} + +@article{Das03, + Author = {Das, Abhijit K and Hasegawa, Jun-Ya and Miyahara, Tomoo and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2013-12-18 20:01:45 +0000}, + Date-Modified = {2013-12-18 20:01:45 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1421--1431}, + Publisher = {Wiley Online Library}, + Title = {Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study}, + Volume = {24}, + Year = {2003}} + +@article{Har13, + Author = {Harris, Travis V and Morokuma, Keiji}, + Date-Added = {2013-12-18 13:03:38 +0000}, + Date-Modified = {2013-12-18 13:03:51 +0000}, + Journal = {Inorg. Chem.}, + Number = {15}, + Pages = {8551--8563}, + Publisher = {ACS Publications}, + Title = {QM/MM Structural and Spectroscopic Analysis of the Di-iron (II) and Di-iron (III) Ferroxidase Site in M Ferritin}, + Volume = {52}, + Year = {2013}} + +@article{And08c, + Author = {Ando, K.}, + Date-Added = {2013-12-18 13:02:22 +0000}, + Date-Modified = {2013-12-18 13:03:16 +0000}, + Journal = JPCB, + Pages = {250--256}, + Title = {Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin:  A Molecular Dynamics Study}, + Volume = {112}, + Year = {2008}} + +@article{LeB08, + __Markedentry = {[laurent-a:6]}, + Abstract = {We report the results of molecular dynamics simulations of electron-transfer + activation parameters of plastocyanin metalloprotein involved as + an electron carrier in natural photosynthesis. We have discovered + that slow, non-ergodic conformational fluctuations of the protein, + coupled to hydrating water, result in a very broad distribution of + donor-acceptor energy gaps far exceeding those observed for commonly + studied inorganic and organic donor-acceptor complexes. The Stokes + shift is not affected by these fluctuations and can be calculated + from solvation models in terms of the linear response of the solvent + dipolar polarization. The non-ergodic character of large-amplitude + protein/water mobility breaks the strong link between the Stokes + shift and the reorganization energy characteristic of equilibrium + (ergodic) theories of electron transfer. This mechanism might be + responsible for fast electronic transitions in natural electron-transfer + proteins characterized by low reaction free energy.}, + Author = {LeBard, David N. and Matyushov, Dmitry V.}, + Date-Added = {2013-12-18 13:02:16 +0000}, + Date-Modified = {2013-12-18 13:02:16 +0000}, + Doi = {10.1021/jp709586e}, + Institution = {Center for Biological Physics, Arizona State University, PO Box 871604, Tempe, Arizona 85287-1604, USA.}, + Journal = JPCB, + Keywords = {Computer Simulation; Electrons; Glass, chemistry; Models, Molecular; Plastocyanin, chemistry; Protein Structure, Tertiary; Proteins, chemistry; Solvents, chemistry; Surface Properties; Thermodynamics; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {5218--5227}, + Pmid = {18341321}, + Title = {Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin.}, + Url = {http://dx.doi.org/10.1021/jp709586e}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp709586e}} + +@article{Cas06b, + Author = {Cascella, M. and Magistrato, A. and Tavernelli, I. and Carloni, P. and Rothlisberger, U.}, + Date-Added = {2013-12-18 13:02:00 +0000}, + Date-Modified = {2013-12-18 13:02:05 +0000}, + Journal = PNAS, + Number = {52}, + Pages = {19641--19646}, + Title = {Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa}, + Volume = {103}, + Year = {2006}} + +@article{Sin06, + Abstract = {A detailed study of the influence of the surrounding protein on magnetic + and optical spectra of metalloproteins is presented using the quantum-mechanical/molecular + mechanical (QM/MM) approach. The well-studied type I copper site + in plastocyanin in the cupric oxidation state is taken as a test + case because its spectroscopic properties have been extensively studied + and are well understood. The calculations have been performed using + nonrelativistic and scalar relativistic (at the level of the zeroth + order regular approximation, ZORA) calculations (B3LYP functional). + Linear response theory has been used to calculate first- and second-order + properties, namely the EPR g-tensor, the central metal hyperfine + couplings (HFCs), the HFCs of the directly coordinating ligands, + as well as superhyperfine couplings (1H, 14N) from remote nuclei, + transition energies, and oscillator strengths. Two different model + systems have been defined that do not and do include important amino + acids from the second coordination sphere, respectively. For comparison, + calculations have been carried out in the gas phase and in a dielectric + continuum (conductor like screening model, COSMO) with a dielectric + constant of four. The best results were obtained at the scalar relativistic + ZORA level for the largest model in conjunction with explicit modeling + of the protein environment through the QM/MM procedure, which is + also considered to be the highest level of theory used in this work. + The protein effects beyond the second coordination sphere were found + to be quite substantial (up to 30% changes on some properties), and + were found to require an explicit treatment of the protein beyond + the second coordination sphere. In addition, the embedding water + cage was found to have a nonnegligible influence on the calculated + spectroscopic data, which is of the same order as the influence of + the protein backbone charges. However, while qualitatively satisfactory, + the errors in the calculated spectroscopic parameters are still substantial, + and can all be traced back to the fact that the linear-response of + the presently available functionals is ``too stiff'' with respect to + the external perturbations at least for the model systems studied + here. Ligand field-based approaches are used to correct for systematic + errors in the DFT procedures. As a consequence, we propose a new + breakdown of the copper hyperfine interaction into Fermi-contact, + spin-dipolar and spin-orbit contributions.}, + Author = {Sinnecker, Sebastian and Neese, Frank}, + Date-Added = {2013-12-18 13:01:54 +0000}, + Date-Modified = {2013-12-18 13:01:54 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1463--1475}, + Publisher = {Wiley Online Library}, + Title = {QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study}, + Volume = {27}, + Year = {2006}} + +@article{Mur11c, + Author = {Murugan, N.A. and Kongsted, J. and Rinkevicius, Z. and {\AA}gren, H.}, + Date-Added = {2013-12-18 12:50:57 +0000}, + Date-Modified = {2013-12-18 12:50:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Nile-Red}, + Number = {3}, + Pages = {1107--1112}, + Title = {Color modeling of protein optical probes}, + Volume = {14}, + Year = {2011}} + +@article{Aid13, + Abstract = {Attempting to unravel mechanisms in optical probing of proteins, we + have performed pilot calculations of two cationic chromophores-acridine + yellow and proflavin-located at different binding sites within human + serum albumin, including the two primary drug binding sites as well + as a heme binding site. The computational scheme adopted involves + classical molecular dynamics simulations of the ligands bound to + the protein and subsequent linear response polarizable embedding + density functional theory calculations of the excitation energies. + A polarizable embedding potential consisting of point charges fitted + to reproduce the electrostatic potential and isotropic atomic polarizabilities + computed individually for every residue of the protein was used in + the linear response calculations. Comparing the calculated aqueous + solution-to-protein shifts of maximum absorption energies to available + experimental data, we concluded that the cationic proflavin chromophore + is likely not to bind albumin at its drug binding site 1 nor at its + heme binding site. Although agreement with experimental data could + only be obtained in qualitative terms, our results clearly indicate + that the difference in optical response of the two probes is due + to deprotonation, and not, as earlier suggested, to different binding + sites. The ramifications of this finding for design of molecular + probes targeting albumin or other proteins is briefly discussed.}, + Author = {Aidas, K{\k e}stutis and Olsen, J{\'o}gvan Magnus H. and Kongsted, Jacob and {\AA}gren, Hans}, + Date-Added = {2013-12-18 12:34:33 +0000}, + Date-Modified = {2016-10-08 17:33:06 +0000}, + Doi = {10.1021/jp311863x}, + Institution = {Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University, Saul{\.e}tekio al. 9, LT-10222 Vilnius, Lithuania. kestutis.aidas@ff.vu.lt}, + Journal = {J. Phys. Chem. B}, + Keywords = {Absorption; Aminoacridines, chemistry; Binding Sites; Heme, chemistry; Humans; Molecular Dynamics Simulation; Proflavine, chemistry; Protein Structure, Tertiary; Quantum Theory; Serum Albumin, chemistry/metabolism}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {7}, + Pages = {2069--2080}, + Pmid = {23356863}, + Title = {Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.}, + Url = {http://dx.doi.org/10.1021/jp311863x}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp311863x}} + +@article{Eti13, + __Markedentry = {[laurent-a:]}, + Abstract = {We present a time-dependent density functional theory computation + of the absorption spectra of one β-carboline system: the harmane + molecule in its neutral and cationic forms. The spectra are computed + in aqueous solution. The interaction of cationic harmane with DNA + is also studied. In particular, the use of hybrid quantum mechanics/molecular + mechanics methods is discussed, together with its coupling to a molecular + dynamics strategy to take into account dynamic effects of the environment + and the vibrational degrees of freedom of the chromophore. Different + levels of treatment of the environment are addressed starting from + purely mechanical embedding to electrostatic and polarizable embedding. + We show that a static description of the spectrum based on equilibrium + geometry only is unable to give a correct agreement with experimental + results, and dynamic effects need to be taken into account. The presence + of two stable noncovalent interaction modes between harmane and DNA + is also presented, as well as the associated absorption spectrum + of harmane cation.}, + Author = {Etienne, Thibaud and Very, Thibaut and Perp{\`e}te, Eric A. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:42 +0000}, + Date-Modified = {2016-10-08 17:33:00 +0000}, + Doi = {10.1021/jp4017882}, + Institution = {Universit{\'e} de Lorraine-Nancy, Th{\'e}orie-Mod{\'e}lisation-Simulation, SRSMC, Boulevard des Aiguillettes, BP 70239, 54506, Vandoeuvre-l{\`e}s-Nancy.}, + Journal = {J. Phys. Chem. B}, + Keywords = {Cations, chemistry; DNA, chemistry; Gases, chemistry; Harmine, analogs /&/ derivatives/chemistry; Hydrogen-Ion Concentration; Molecular Dynamics Simulation; Quantum Theory; Solutions, chemistry; Spectrophotometry; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {May}, + Number = {17}, + Pages = {4973--4980}, + Pmid = {23541279}, + Title = {A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.}, + Url = {http://dx.doi.org/10.1021/jp4017882}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4017882}} + +@article{Ver12, + __Markedentry = {[laurent-a:]}, + Abstract = {The UV/Visible absorption properties of a polypyridyl ruthenium complex + upon intercalation on DNA are studied at the mixed quantum mechanics + molecular mechanics level of theory. Vertical excitation transitions + are computed by time dependent density functional theory. Particular + emphasis is put on the different levels at which the macromolecular + environment is treated, and in particular on the analysis of the + effect of mechanical, electrostatic and polarizable embedding. We + show that with the highest level of theory the experimental absorption + wavelengths are reproduced with a difference of only 2 or 3 nm for + the low energy bands. The systematic analysis of the individual vertical + transitions allows us to get much more insights into the role played + by the environment, in particular, in metal to ligand and intra ligand + charge transfer transitions that can lead to the production of DNA + oxidative lesions exploitable in phototherapy.}, + Author = {Very, Thibaut and Despax, St{\'e}phane and H{\'e}braud, Pascal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:36 +0000}, + Date-Modified = {2019-08-02 15:56:11 +0200}, + Doi = {10.1039/c2cp40935f}, + Institution = {Equipe de Chimie et Biochimie Th{\'e}oriques SRSMC, Universit{\'e} de Lorraine Nancy, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-l{\'e}s-Nancy, France.}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {DNA, chemistry; Models, Molecular; Molecular Structure; Organometallic Compounds, chemical synthesis/chemistry; Phenazines, chemical synthesis/chemistry; Quantum Theory; Spectrophotometry, Ultraviolet}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12496--12504}, + Pmid = {22700035}, + Title = {Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+.}, + Url = {http://dx.doi.org/10.1039/c2cp40935f}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40935f}} + +@article{Mon13, + __Markedentry = {[laurent-a:]}, + Abstract = {Molecular mechanics methods can efficiently compute the macroscopic + properties of a large molecular system but cannot represent the electronic + changes that occur during a chemical reaction or an electronic transition. + Quantum mechanical methods can accurately simulate these processes, + but they require considerably greater computational resources. Because + electronic changes typically occur in a limited part of the system, + such as the solute in a molecular solution or the substrate within + the active site of enzymatic reactions, researchers can limit the + quantum computation to this part of the system. Researchers take + into account the influence of the surroundings by embedding this + quantum computation into a calculation of the whole system described + at the molecular mechanical level, a strategy known as the mixed + quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy + of this embedding varies according to the types of interactions included, + whether they are purely mechanical or classically electrostatic. + This embedding can also introduce the induced polarization of the + surroundings. The difficulty in QM/MM calculations comes from the + splitting of the system into two parts, which requires severing the + chemical bonds that link the quantum mechanical subsystem to the + classical subsystem. Typically, researchers replace the quantoclassical + atoms, those at the boundary between the subsystems, with a monovalent + link atom. For example, researchers might add a hydrogen atom when + a C-C bond is cut. This Account describes another approach, the Local + Self Consistent Field (LSCF), which was developed in our laboratory. + LSCF links the quantum mechanical portion of the molecule to the + classical portion using a strictly localized bond orbital extracted + from a small model molecule for each bond. In this scenario, the + quantoclassical atom has an apparent nuclear charge of +1. To achieve + correct bond lengths and force constants, we must take into account + the inner shell of the atom: for an sp(3) carbon atom, we consider + the two core 1s electrons and treat that carbon as an atom with three + electrons. This results in an LSCF+3 model. Similarly, a nitrogen + atom with a lone pair of electrons available for conjugation is treated + as an atom with five electrons (LSCF+5). This approach is particularly + well suited to splitting peptide bonds and other bonds that include + carbon or nitrogen atoms. To embed the induced polarization within + the calculation, researchers must use a polarizable force field. + However, because the parameters of the usual force fields include + an average of the induction effects, researchers typically can obtain + satisfactory results without explicitly introducing the polarization. + When considering electronic transitions, researchers must take into + account the changes in the electronic polarization. One approach + is to simulate the electronic cloud of the surroundings by a continuum + whose dielectric constant is equal to the square of the refractive + index. This Electronic Response of the Surroundings (ERS) methodology + allows researchers to model the changes in induced polarization easily. + We illustrate this approach by modeling the electronic absorption + of tryptophan in human serum albumin (HSA).}, + Author = {Monari, Antonio and Rivail, Jean-Louis and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:30:15 +0000}, + Date-Modified = {2017-08-22 16:31:46 +0000}, + Doi = {10.1021/ar300278j}, + Institution = {Th{\'e}orie Mod{\'e}lisation Simulation, Universit{\'e} de Lorraine, SRSMC UMR 7565, Vand{\oe}uvre-l{\`e}s-Nancy F-54506, France.}, + Journal = {Acc. Chem. Res.}, + Keywords = {Amino Acid Motifs; Molecular Dynamics Simulation; Proteins, chemistry; Tryptophan, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {2}, + Pages = {596--603}, + Pmid = {23249409}, + Title = {Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.}, + Url = {http://dx.doi.org/10.1021/ar300278j}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar300278j}} + +@article{For06, + Abstract = {In the QM/MM method we have developed (LSCF/MM), the QM and the MM + parts are held together by means of strictly localized bonding orbitals + (SLBOs). Generally these SLBOs are derived from localized bond orbitals + (LBOs) that undergo tails deletion, resulting in a nonpredictable + change of their properties. An alternative set of SLBOs is provided + by the extremely localized molecular orbitals (ELMOs) approach, where + the orbitals are rigorously localized on some prefixed atoms without + tails on the other atoms of the molecule. A comparative study of + SLBOs arising from various localization schemes and ELMOs is presented + to test the reliability and the transferability of these functions + within the Local Self-Consistent Field (LSCF) framework. Two types + of chemical bonds were considered: C--C and C--O single bonds. The + localized functions are obtained on the ethane and the methanol molecules, + and are tested on beta-alanine and diethyl ether molecules. Moreover, + the various protonation forms of beta-alanine have been investigated + to illustrate how well the polarity variation of the chemical bond + can be handled throughout a chemical process. At last, rotation energy + profiles around C--C and C--O bonds are reproduced for butane and + fluoromethanol. Energetic, geometric, as well as electronic factors + all indicate that ELMO functions are much more transferable from + one molecule to another, leading to results closer to the usual SCF + reference than any other calculations involving any other localized + orbitals. When the shape of the orbital is the most important factor + then ELMO functions will perform as well as any other localized orbital.}, + Author = {Fornili, A. and Moreau, Y. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = JCC, + Keywords = {LSCF}, + Pages = {515--523}, + Title = {On the Suitability of Strictly Localized Orbitals for Hybrid QM/MM Calculations.}, + Volume = {27}, + Year = {2006}} + +@article{For06a, + Author = {Fornili, A. and Loos, P.-F. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = CPL, + Pages = {236--240}, + Title = {Frozen core orbitals as an alternative to specific frontier bondpotential in hybrid Quantum Mechanics/Molecular Mechanics methods.}, + Volume = {427}, + Year = {2006}} + +@article{Fer02a, + Abstract = {The pure quantum mechanics method, called Local Self-Consistent Field + (LSCF), that allows to optimize a wave function within the constraint + that some predefined spinorbitals are kept frozen, is discussed. + These spinorbitals can be of any shape, and their occupation numbers + can be 0 or 1. Any post-Hartree-Fock method, based on the restricted + or unrestricted Hartree-Fock Slater determinant, and Kohn-Sham-based + DFT method are available. The LSCF method is easily applied to hybrid + quantum mechanics/molecular mechanics (QM/MM) procedure where the + quantum and the classical parts are covalently bonded. The complete + methodology of our hybrid QM/MM scheme is detailed for studies of + macromolecular systems. Not only the energy but also the gradients + are derived; thus, the full geometry optimization of the whole system + is feasible. We show that only specific force field parameters are + needed for a correct description of the molecule, they are given + for some general chemical bonds. A careful analysis of the errors + induced by the use of molecular mechanics in hybrid computation show + that a general procedure can be derived to obtain accurate results + at low computation effort. The methodology is applied to the structure + determination of the crambin protein and to Menshutkin reactions + between primary amines and chloromethane.}, + Author = {Ferr\'e, N. and Assfeld, X. and Rivail, J.-L.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Institution = {Equipe de Chimie et Biochimie th\' eoriques, UMR Universit\' e Henri Poincar\' e, CNRS No. 7565, Vandoeuvre-l\`es-Nancy, France.}, + Journal = JCC, + Keywords = {LSCF; Roothan; gradient;FBP}, + Month = {Apr}, + Number = {6}, + Pages = {610--624}, + Pii = {10.1002/jcc.10058}, + Pmid = {11939595}, + Title = {Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.}, + Url = {http://dx.doi.org/10.1002/jcc.10058}, + Volume = {23}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10058}} + +@article{Fer02b, + Author = {Ferr\'e, N. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Journal = JCP, + Owner = {adele}, + Pages = {4119--4125}, + Timestamp = {2009.07.13}, + Title = {Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states}, + Volume = {117}, + Year = {2002}} + +@article{Lau10a, + Author = {Laurent, A.D. and Assfeld, X.}, + Date-Added = {2013-12-18 12:22:37 +0000}, + Date-Modified = {2013-12-18 12:22:37 +0000}, + Journal = {Interdiscip. Sci. Comput. Life Sci.}, + Number = {1}, + Pages = {38--47}, + Publisher = {Springer}, + Title = {Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores}, + Volume = {2}, + Year = {2010}} + +@article{Bra11b, + Author = {Bravaya, K.B. and Grigorenko, B.L. and Nemukhin, A.V. and Krylov, A.I.}, + Date-Added = {2013-12-18 12:17:21 +0000}, + Date-Modified = {2013-12-18 20:07:32 +0000}, + Journal = ACR, + Notes = {in press}, + Pages = {265--275}, + Title = {Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Proteins and Their Chromophores}, + Volume = {45}, + Year = {2011}} + +@article{Epi09, + Author = {Epifanovsky, E. and Polyakov, I. and Grigorenko, B. and Nemukhin, A. and Krylov, A. I.}, + Date-Added = {2013-12-18 12:17:01 +0000}, + Date-Modified = {2013-12-18 20:08:11 +0000}, + Doi = {10.1021/ct900143j}, + Journal = JCTC, + Pages = {1895---1906}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900143j}} + +@article{Fil09, + Author = {Filippi, Claudia and Zaccheddu, Maurizio and Buda, Francesco}, + Date-Added = {2013-12-18 12:16:48 +0000}, + Date-Modified = {2013-12-18 12:16:48 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2074--2087}, + Publisher = {ACS Publications}, + Title = {Absorption spectrum of the green fluorescent protein chromophore: a difficult case for ab initio methods?}, + Volume = {5}, + Year = {2009}} + +@article{Lis12, + Abstract = {Understanding and rationalization of the optical properties of fluorescent + proteins are of great importance for life sciences due to their numerous + applications as fluorescent biomarkers. Time-dependent density functional + theory (TD-DFT) is a computationally appealing approach to accomplish + this task. We present an evaluation of the performance of commonly + used XC-functionals for the prediction of excitation energies of + GFP-like chromophores. In particular, we have considered the TD-DFT + vertical excitation energies of chromophores displaying different + charge states. We compare the quality of six XC-functionals, belonging + to the GGA, hybrid and Coulomb-attenuated classes of XC-functionals, + by comparison with RI-CC2 results. We find that none of the tested + XC-functionals are capable of providing a simultaneous good description + of all charge states and, interestingly, the hybrid functionals are + found to give the overall best performance. The Coulomb-attenuated + CAM-B3LYP functional systematically overestimates the excitation + energies of the charged states; however, its error has the attractive + feature of being size-independent and almost identical for the considered + anionic and cationic systems. Finally, we have explored the possibility + of optimizing the attenuation parameter to yield overall excitation + energies in good agreement with RI-CC2 results. On the basis of these + predictions, however, there does not appear to be a common attenuation + parameter minimizing the deviation for every charge state}, + Author = {List, Nanna Holmgaard and Olsen, J{\'o}gvan Magnus and Rocha-Rinza, Tom{\'a}s and Christiansen, Ove and Kongsted, Jacob}, + Date-Added = {2013-12-18 12:13:52 +0000}, + Date-Modified = {2013-12-18 12:13:52 +0000}, + Journal = IJQC, + Number = {3}, + Pages = {789--800}, + Publisher = {Wiley Online Library}, + Title = {Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models}, + Volume = {112}, + Year = {2012}} + +@article{Pol09, + Author = {Polyakov, Igor and Epifanovsky, Evgeny and Grigorenko, Bella and Krylov, Anna I. and Nemukhin, Alexander}, + Date-Added = {2013-12-18 12:13:46 +0000}, + Date-Modified = {2013-12-18 12:13:46 +0000}, + Doi = {10.1021/ct9001448}, + Journal = JCTC, + Pages = {1907---1914}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct9001448}} + +@article{Nif07a, + Author = {Nifos\`i, R. and amat, P. and Tozzini, V.}, + Date-Added = {2013-12-18 12:13:38 +0000}, + Date-Modified = {2013-12-18 12:13:38 +0000}, + Journal = JCC, + Pages = {2366--2377}, + Title = {Variation of Spectral, Structural, and Vibrational Properties within the Intrinsically Fluorescent Proteins Family: A Density Functional Study}, + Volume = {28}, + Year = {2007}} + +@article{Lop05, + Author = {Lopez, X. and Marques, M.A.L. and Castro, A. and Rubio, A.}, + Date-Added = {2013-12-18 12:13:30 +0000}, + Date-Modified = {2013-12-18 12:13:30 +0000}, + Journal = JACS, + Pages = {12329--12337}, + Title = {Optical absorption of BFP: a first-principles study}, + Volume = {127}, + Year = {2005}} + +@article{Reu02, + Author = {Reuter, N. and Lin, H. and Thiel, W.}, + Date-Added = {2013-12-18 12:13:24 +0000}, + Date-Modified = {2013-12-18 12:13:24 +0000}, + Journal = JPCB, + Pages = {6310--6321}, + Title = {Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant}, + Volume = {106}, + Year = {2002}} + +@unpublished{zzz-tdrev-2, + Date-Added = {2013-12-18 12:10:08 +0000}, + Date-Modified = {2013-12-18 12:10:08 +0000}, + Note = {A web of science search revealed more than 150 papers on the topic.}} + +@article{Leb13, + Abstract = { Density functional theory (DFT) and time-dependent DFT are useful computational approaches frequently used in the dye-sensitized solar cell (DSSC) community in order to analyze experimental results and to clarify the elementary processes involved in the working principles of these devices. Indeed, despite these significant contributions, these methods can provide insights that go well beyond a purely descriptive aim, especially when suitable computational approaches and methodologies for interpreting and validating the computational outcomes are developed. In the present contribution, the possibility of using recently developed computational approaches to design and interpret the macroscopic behavior of DSSCs is exemplified by the study of the performances of three new TiO2-based DSSCs making use of organic dyes, all belonging to the expanded pyridinium family. }, + Author = {Le Bahers, Tangui and Pauport{\'e}, Thierry and Lain{\'e}, Philippe P. and Labat, Fr{\'e}d{\'e}ric and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2013-12-17 08:33:59 +0000}, + Date-Modified = {2013-12-17 08:34:09 +0000}, + Doi = {10.1021/jz400046p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400046p}, + Journal = {J. Phys. Chem. Lett.}, + Number = {6}, + Pages = {1044-1050}, + Title = {Modeling Dye-Sensitized Solar Cells: From Theory to Experiment}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400046p}} + +@article{Nam12, + Abstract = { A series of organic sensitizers with the direct electron injection mechanism and a high molar extinction coefficient comprising double donors, a Ï€-spacer, and anchoring acceptor groups (D--D--Ï€--A type) were synthesized and characterized by experimental and theoretical methods for dye-sensitized solar cells. (E)-2-Cyano-3-(5″-(4-((4-(3,6-di-tert-butylcarbazol-9-yl)phenyl)dodecylamino)phenyl)-[2,2′:5′,2″-terthiophene]-5-yl)acrylic acid showed performance with a maximal incident photon to electron conversion efficiency of 83%, Jsc value of 10.89 mA cm--2, Voc value of 0.70 V, and fill factor of 0.67, which correspond to an overall conversion efficiency of 5.12% under AM 1.5G illumination. The molecular geometry, electronic structure, and excited states were investigated with density functional theory, time-dependent density functional theory, and the symmetry-adapted cluster-configuration interaction method. The double donor moieties not only contribute to enhancement of the electron-donating ability, but also inhibit aggregation between dye molecules and prevent iodide/triiodide in the electrolyte from recombining with injected electrons in TiO2. Detailed assignments of the UV--vis spectra below the ionization threshold are given. The low-lying light-harvesting state has intramolecular charge transfer character with a high molar extinction coefficient because of the long Ï€-spacer. Our experimental and theoretical findings support the potential of direct electron injection from the dye to TiO2 in one step with electronic excitation for the present D--D--Ï€--A sensitizers. The direct electron injection, inhibited aggregation, and high molar extinction coefficient may be the origin of the observed high efficiency. This type of D--D--Ï€--A structure with direct electron injection would simplify the strategy for designing organic sensitizers. }, + Author = {Namuangruk, Supawadee and Fukuda, Ryoichi and Ehara, Masahiro and Meeprasert, Jittima and Khanasa, Tanika and Morada, Somphob and Kaewin, Tinnagon and Jungsuttiwong, Siriporn and Sudyoadsuk, Taweesak and Promarak, Vinich}, + Date-Added = {2013-12-17 08:30:59 +0000}, + Date-Modified = {2013-12-17 08:31:09 +0000}, + Doi = {10.1021/jp304489t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp304489t}, + Journal = {J. Phys. Chem. C}, + Number = {49}, + Pages = {25653-25663}, + Title = {D--D--Ï€--A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp304489t}} + +@article{Ima09, + Abstract = { Recently, dye-sensitized solar cells have attracted much attention relevant to global environmental issues. Thus far, ruthenium(II) bipyridyl complexes have proven to be the most efficient TiO2 sensitizers in dye-sensitized solar cells. However, a gradual increment in the highest power conversion efficiency has been recognized in the past decade. More importantly, considering that ruthenium is a rare metal, novel dyes without metal or using inexpensive metal are desirable for highly efficient dye-sensitized solar cells. Large Ï€-aromatic molecules, such as porphyrins, phthalocyanines, and perylenes, are important classes of potential sensitizers for highly efficient dye-sensitized solar cells, owing to their photostability and high light-harvesting capabilities that can allow applications in thinner, low-cost dye-sensitized solar cells. Porphyrins possess an intense Soret band at 400 nm and moderate Q bands at 600 nm. Nevertheless, the poor light-harvesting properties relative to the ruthenium complexes have limited the cell performance of porphyrin-sensitized TiO2 cells. Elongation of the Ï€ conjugation and loss of symmetry in porphyrins cause broadening and a red shift of the absorption bands together with an increasing intensity of the Q bands relative to that of the Soret band. On the basis of the strategy, the cell performance of porphyrin-sensitized solar cells has been improved intensively by the enhanced light absorption. Actually, some push--pull-type porphyrins have disclosed a remarkably high power conversion efficiency (6--7%) that was close to that of the ruthenium complexes. Phthalocyanines exhibit strong absorption around 300 and 700 nm and redox features that are similar to porphyrins. Moreover, phthalocyanines are transparent over a large region of the visible spectrum, thereby enabling the possibility of using them as ``photovoltaic windows''. However, the cell performance was poor, owing to strong aggregation and lack of directionality in the excited state. Novel unsymmetrical zinc phthalocyanine sensitizers with ``push'' and ``pull'' groups have made it possible to reduce the aggregation on a TiO2 surface, tune the level of the excited state, and strengthen the electronic coupling between the phthalocyanine core and the TiO2 surface. As a result, the power conversion efficiency of up to 3.5% has been achieved. Perylenes are well-known as chemically, thermally, and photophysically stable dyes and have been used in various optical devices and applications. Nevertheless, the power conversion efficiency remained low compared to other organic dyes. The origin of such limited cell performance is the poor electron-donating abilities of the perylenes, which makes it difficult to inject electrons from the excited singlet state of the perylenes to the conduction band of the TiO2 electrode efficiently. Strongly electron-donating perylene carboxylic acid derivatives with amine substituents at their perylene core have allowed us to increase the power conversion efficiency of up to ∼7% in perylene-sensitized solar cells. The efficiency of large Ï€-aromatic molecule-sensitized solar cells could be improved significantly if the dyes with larger red and near-infrared absorption could be developed. }, + Author = {Imahori, Hiroshi and Umeyama, Tomokazu and Ito, Seigo}, + Date-Added = {2013-12-17 08:28:59 +0000}, + Date-Modified = {2018-06-14 10:21:20 +0000}, + Doi = {10.1021/ar900034t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900034t}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1809-1818}, + Title = {Large Ï€-Aromatic Molecules as Potential Sensitizers for Highly Efficient Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900034t}} + +@article{How08, + Abstract = { Solid-state dye-sensitized solar cells were fabricated using the organic hole-transporting medium (HTM) 2,2`7,7`-tetrakis-(N,N-di-p-methoxyphenyl-amine)-9,9`-spirobifluorene (spiro-MeOTAD), and three organic indoline-based sensitizer dyes with high molar extinction coefficients. The cells were characterized by several techniques, including spectral response measurements, photovoltage decay transients, intensity modulated photovoltage spectroscopy (IMVS), and charge extraction. The differences in apparent electron lifetime observed for cells fabricated using the three dyes are attributed in part to changes in the surface dipole potential at the TiO2/spiro-MeOTAD interface, which shift the TiO2 conduction band energy relative to the Fermi level of the HTM. These energy shifts influence both the open circuit voltage (as a result of changes in free electron density) and the short circuit current (as a consequence of changes in the overlap between the dye LUMO level and the conduction band). A self-consistent approach was used to derive the positions of the conduction band relative to the spiro-MeOTAD redox Fermi level for cells fabricated using the three dyes. The analysis also provided estimates of the free electron lifetime in spiro-MeOTAD cells. In order to evaluate the possible contribution of the adsorbed dyes to the observed changes in surface dipole potential, their dipole moments were estimated using ab initio density functional theory (DFT) calculations. Comparison of the calculated dipole contributions with the experimentally measured shifts in conduction band energy revealed that other factors such as proton adsorption may be predominant in determining the surface dipole potential. }, + Author = {Howie, Wendy H. and Claeyssens, Frederik and Miura, Hidetoshi and Peter, Laurence M.}, + Date-Added = {2013-12-17 08:28:21 +0000}, + Date-Modified = {2013-12-17 08:28:30 +0000}, + Doi = {10.1021/ja076525+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076525%2B}, + Journal = {J. Am. Chem. Soc.}, + Number = {4}, + Pages = {1367-1375}, + Title = {Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076525+}} + +@article{Yel13, + Abstract = { To improve their efficiency beyond the state-of-the-art, D--Ï€--A dyes must display increased spectral breadth and account for the physical limitations observed in the dye-sensitized solar cells. In particular, they should be designed to control the electron-transfer processes that ensure efficient dye-regeneration and prevent undesired electron recombination. In this article, the electronic and steric properties of a fluorene donor are engineered to meet all these requirements. This elegant donor is featured along with a cyclopentadithiophene bridge and a cyanoacrylic acid acceptor in JF419. A thorough comparison with Y123 and C218 demonstrates the relevance of the design. Relative to conventional donors, the fluorene construct described here enhances the light-harvesting properties, because of its exceptional electron-donating character. The functionalities used to induce the electronic push through the D--Ï€--A structure also provide the dye with favorable steric properties. Indeed, the substitution around the fluorene core adequately insulates the TiO2 surface from the electrolyte, which prevents back-recombination and prolongs the electron lifetime in the semiconductor. Furthermore, compared to analogous dyes, JF419 maintains nearly quantitative regeneration efficiency, despite the lower regeneration driving force. The root of this observation is contributed to a significantly more delocalized hole in the photo-oxidized JF419* +, which is highlighted through transient absorption spectroscopy and quantum chemical calculations. The design principles established are relevant to the development of more comprehensive sensitizers, as evidenced by the 10.3% efficiency obtained in cobalt-based liquid dye-sensitized solar cells. }, + Author = {Yella, Aswani and Humphry-Baker, Robin and Curchod, Basile F. E. and Ashari Astani, Negar and Teuscher, Jo{\"e}l and Polander, Lauren E. and Mathew, Simon and Moser, Jacques-E. and Tavernelli, Ivano and Rothlisberger, Ursula and Gr{\"a}tzel, Michael and Nazeeruddin, Md. Khaja and Frey, Julien}, + Date-Added = {2013-12-17 08:27:34 +0000}, + Date-Modified = {2013-12-17 08:27:43 +0000}, + Doi = {10.1021/cm401593b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm401593b}, + Journal = {Chem. Mater.}, + Number = {13}, + Pages = {2733-2739}, + Title = {Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Volume = {25}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm401593b}} + +@article{Lab12, + Author = {Labat, Fr{\'e}d{\'e}ric and Le Bahers, Tangui and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-12-17 07:40:46 +0000}, + Date-Modified = {2013-12-17 07:40:53 +0000}, + Doi = {10.1021/ar200327w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar200327w}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1268-1277}, + Title = {First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar200327w}} + +@article{Bau12, + Author = {Baumeier, Bj{\"o}rn and Andrienko, Denis and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2013-12-17 07:35:38 +0000}, + Date-Modified = {2013-12-17 07:35:49 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {997-1002}, + Title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory}, + Volume = {8}, + Year = {2012}} + +@article{Fab12, + Author = {Faber, Carina and Duchemin, Ivan and Deutsch, Thierry and Blase, Xavier}, + Date-Added = {2013-12-17 07:35:01 +0000}, + Date-Modified = {2017-01-18 03:13:35 +0000}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Pages = {155315}, + Publisher = {American Physical Society}, + Title = {Many-Body Green's Function Study of Coumarins for Dye-Sensitized Solar Cells}, + Volume = {86}, + Year = {2012}} + +@article{Alb98b, + Author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + Date-Added = {2013-12-17 07:34:23 +0000}, + Date-Modified = {2013-12-17 07:34:29 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4510--4513}, + Title = {\textit{Ab Initio} Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, + Volume = {80}, + Year = {1998}} + +@article{Sha66, + Author = {Sham, L. J. and Rice, T. M.}, + Date-Added = {2013-12-17 07:33:45 +0000}, + Date-Modified = {2013-12-17 07:33:48 +0000}, + Issue = {2}, + Journal = {Phys. Rev.}, + Month = {Apr}, + Pages = {708--714}, + Publisher = {American Physical Society}, + Title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, + Volume = {144}, + Year = {1966}} + +@article{Ary98, + Author = {Aryasetiawan, F and Gunnarsson, O}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:33:07 +0000}, + Journal = {Rep. Prog. Phys.}, + Number = {3}, + Pages = {237}, + Title = {The GW method}, + Volume = {61}, + Year = {1998}} + +@incollection{Aul99, + Author = {Aulbur, Wilfried G. and J\"onsson, Lars and Wilkins, John W.}, + Booktitle = {Solid State Physics}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:43:02 +0000}, + Editor = {H. Ehrenreich and F. Spaepen}, + Pages = {1-218}, + Publisher = {Academic Press}, + Title = {Quasiparticle Calculations in Solids}, + Volume = {54}, + Year = {1999}} + +@article{Par11b, + Abstract = {We have studied the emission features of the fluorescent polarity-sensitive + probes known as Prodan and Laurdan in a liquid-crystalline DPPC bilayer. + To this purpose, we have combined high-level quantum mechanical electronic + structure calculations with a molecular field theory for the positional-orientational-conformational + distribution of the probes, in their ground and excited states, inside + of the lipid bilayer, taking into account at both levels the nonuniformity + and anisotropy of the environment. Thus, we can interpret the features + of the fluorescence spectra of Prodan and Laurdan in relation to + the position and orientation of their chromophore in the bilayer. + We have found that the environment polarity is not sufficient to + explain the large red shifts experimentally observed and that specific + effects due to hydrogen bonding must be considered. We show that + the orientation of the probe is important in determining the accessibility + to water of the H-bond-acceptor group; in the case of Laurdan interesting + conformational effects are highlighted.}, + Author = {Parisio, Giulia and Marini, Alberto and Biancardi, Alessandro and Ferrarini, Alberta and Mennucci, Benedetta}, + Date-Added = {2013-12-16 13:52:59 +0000}, + Date-Modified = {2013-12-16 13:53:05 +0000}, + Doi = {10.1021/jp205163w}, + Institution = {Dipartimento di Scienze Chimiche, Universit{\`a} di Padova, via Marzolo 1, 35131 Padova, Italy.}, + Journal = JPCB, + Keywords = {1,2-Dipalmitoylphosphatidylcholine, chemistry; 2-Naphthylamine, analogs /&/ derivatives/chemistry; Fluorescent Dyes, chemistry; Hydrogen Bonding; Laurates, chemistry; Lipid Bilayers, chemistry; Molecular Dynamics Simulation; Quantum Theory; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Number = {33}, + Pages = {9980--9989}, + Pmid = {21770447}, + Title = {Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties.}, + Url = {http://dx.doi.org/10.1021/jp205163w}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp205163w}} + +@article{Kov99, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:24 +0000}, + Journal = JCP, + Pages = {10095}, + Title = {Self-consistent description of a metal--water interface by the Kohn--Sham density functional theory and the three-dimensional reference interaction site model}, + Volume = {110}, + Year = {1999}} + +@article{Kov00, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:20 +0000}, + Journal = JCP, + Pages = {10391}, + Title = {Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach}, + Volume = {112}, + Year = {2000}} + +@article{Cra08b, + Abstract = {Continuum mean-field models that have been carefully designed to address + the various electrostatic and nonelectrostatic interactions that + develop between a molecule and a surrounding medium are particularly + efficient tools for studying the effects of condensed phases on molecular + structure, energetics, properties, spectra, interaction potentials, + and dynamics. The SM8 model may be combined with density functional + theory or Hartree-Fock theory to describe a solute's electronic structure + and its self-consistent-field polarization by a solvent. A key feature + is the use of class IV charge models to obtain accurate charge distributions + (either in the vapor phase or in solution), even when using small + basis sets that are affordable for large systems. A second key feature + is that nonelectrostatic effects due to cavity formation, dispersion + interactions, and changes in solvent structure are included in terms + of empirical atomic surface tensions that depend on geometry but + do not require atom-type assignments by the user. Use of an analytic + surface area algorithm provides very stable energy gradients that + allow geometry optimization in solution. The SM8 continuum model, + the culmination of a series of SMx models (x = 1-8), permits the + modeling of such diverse media as aqueous and organic solvents, soils, + lipid bilayers, and air-water interfaces. In addition to predicting + accurate transfer free energies between gaseous and condensed phases + or between two different condensed phases, SMx models have been useful + for predicting the significant influence of condensed phases on processes + associated with a change in molecular charge, including acid/base + equilibria and oxidation/reduction processes. In this Account, we + provide an overview of the algorithms associated with the computation + of free energies of solvation in the SM8 model. We also compare the + accuracies of the SM8 model with those of other continuum solvation + models. Finally, we highlight applications of the SM8 models to compute + ionic solvation free energies, oxidation and reduction potentials, + and pK(a) values.}, + Author = {Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2013-12-16 13:42:58 +0000}, + Date-Modified = {2013-12-16 13:43:09 +0000}, + Doi = {10.1021/ar800019z}, + Institution = {Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA. cramer@umn.edu}, + Journal = {Acc. Chem. Res.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {6}, + Pages = {760--768}, + Pmid = {18512970}, + Title = {A universal approach to solvation modeling.}, + Url = {http://dx.doi.org/10.1021/ar800019z}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800019z}} + +@misc{ctc-sc-1, + Date-Added = {2013-12-03 15:45:42 +0000}, + Date-Modified = {2013-12-03 15:47:15 +0000}, + Note = {For the records, this effect cannot be attributed to neq effects, as the cLR and SS calculations indicate trifling differences between eq and neq ground-state energies for emission.}} + +@article{Per12b, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Tesson and Denis Jacquemin and Fran{\c c}ois Maurel}, + Date-Added = {2013-12-02 18:35:32 +0000}, + Date-Modified = {2014-05-15 10:54:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Excited-states}, + Number = {0}, + Pages = {167 - 176}, + Title = {On the photochromic properties of dithienylethenes grafted on gold clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}} + +@article{Kud06, + Author = {Kudernac, T. and van der Molen, S. J. and van Wees, B. J. and Feringa, B. L.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {3597--3599}, + Year = 2006} + +@article{Per07e, + Author = {Perrier, A. and Maurel, F. and Aubard, J.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9688--9698}, + Title = {Theoretical Study of the Electronic and Optical Properties of Photochromic Dithienylethene Derivatives Connected to Small Gold Clusters}, + Volume = {111}, + Year = 2007} + +@article{Kub13, + Author = {Kubota, Yasuhiro and Ozaki, Yousuke and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2013-12-02 16:41:12 +0000}, + Date-Modified = {2013-12-06 10:34:21 +0000}, + Doi = {10.1021/jo400879g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400879g}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {7058-7067}, + Title = {Synthesis and Fluorescence Properties of Pyrimidine Mono- and Bisboron Complexes}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400879g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400879g}} + +@article{Wan13c, + Author = {Danfeng Wang and Rui Liu and Chen Chen and Shifan Wang and Jin Chang and Chunhui Wu and Hongjun Zhu and Eric R. Waclawik}, + Date-Added = {2013-12-02 16:40:00 +0000}, + Date-Modified = {2013-12-17 14:04:10 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {1}, + Pages = {240--249}, + Title = {Synthesis, photophysical and electrochemical properties of aza-boron-diquinomethene complexes}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001745}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}} + +@article{Cas12b, + Author = {Casanova, David}, + Date-Added = {2013-12-02 10:44:02 +0000}, + Date-Modified = {2013-12-02 10:45:43 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4747341}, + Eid = 084105, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084105}, + Title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747341}} + +@article{Ou13, + Author = {Ou, Qi and Subotnik, Joseph E.}, + Date-Added = {2013-12-02 10:42:41 +0000}, + Date-Modified = {2013-12-02 10:42:53 +0000}, + Doi = {10.1021/jp405574q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp405574q}, + Journal = {J. Phys. Chem. C}, + Number = {39}, + Pages = {19839-19849}, + Title = {Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp405574q}} + +@article{Xu13b, + Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, + Date-Added = {2013-12-02 10:36:38 +0000}, + Date-Modified = {2013-12-02 10:36:51 +0000}, + Doi = {10.1021/jz301935x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz301935x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {2}, + Pages = {253-258}, + Title = {Combined Self-Consistent-Field and Spin-Flip Tamm--Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz301935x}} + +@article{Man07, + Author = {Man{\c c}ois, Fabien and Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Rodriguez, Vincent and Adamietz, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:53:18 +0000}, + Date-Modified = {2018-06-14 10:20:39 +0000}, + Doi = {10.1021/jp073386+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp073386%2B}, + Journal = {J. Phys. Chem. B}, + Number = {33}, + Pages = {9795-9802}, + Title = {Acido-Triggered Nonlinear Optical Switches:  Benzazolo-oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp073386+}} + +@article{San06b, + Author = {Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Maury, Etienne and Souli{\'e}, J{\'e}r{\'e}my and Man{\c c}ois, Fabien and Adamietz, Fr{\'e}d{\'e}ric and Rodriguez, Vincent}, + Date-Added = {2013-12-02 09:52:53 +0000}, + Date-Modified = {2019-08-20 20:51:04 +0200}, + Doi = {10.1021/jp060825g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp060825g}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 16771313}, + Number = {22}, + Pages = {10672-10682}, + Title = {Acidoswitchable NLO-phores:  Benzimidazolo[2,3-b]oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp060825g}} + +@article{Bog10, + Abstract = { Hyper-Rayleigh scattering experiments and ab initio calculations are combined to investigate the solvent effects on the second-order nonlinear optical responses of a 2-hydroxy-1-naphthaldehyde derivative that commutes between an enol and a keto form. Different binary mixtures of cyclohexane and ethanol are used to displace the tautomeric equilibrium. We show that increasing the solvent polarity increases the population of the keto form, shifts the lowest energy band of the absorption spectra to lower energy, and gives rise to a large enhancement of the first hyperpolarizability. Using theoretical calculations, the global solvent effect on the latter is shown to originate from both the displacement of the tautomeric equilibrium and the modification of the second-order nonlinear optical response of the individual tautomeric forms. }, + Author = {Bogdan, Elena and Plaquet, Aur{\'e}lie and Antonov, Liudmil and Rodriguez, Vincent and Ducasse, Laurent and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:51:05 +0000}, + Date-Modified = {2013-12-02 09:51:12 +0000}, + Doi = {10.1021/jp103556c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp103556c}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {12760-12768}, + Title = {Solvent Effects on the Second-Order Nonlinear Optical Responses in the Keto--Enol Equilibrium of a 2-Hydroxy-1-naphthaldehyde Derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp103556c}} + +@article{Pla09b, + Abstract = {The contrast of second-order nonlinear optical response in the dihydroazulene (DHA)-vinylheptafulvene (VHF) equilibrium has been investigated as a function of the nature of the substituent (R) on the phenyl ring by means of quantum chemistry calculations including electron correlation{,} frequency dispersion{,} and solvent effects. By considering the hyper-Rayleigh scattering (HRS) response{,} the contrast for R = H and R = CH3 between the DHA and VHF forms is larger than 5 while the contrast between the cis and trans VHF forms is close to 1. Adding the NH2 donor group in para position of the phenyl leads to a substantial increase of the HRS first hyperpolarizability of the three forms{,} which is detrimental to the contrast. Then{,} in the case of the NO2 acceptor group{,} a contrast is recovered because the HRS first hyperpolarizability of the DHA form is about 2-3 times larger than for both VHF forms. These variations of first hyperpolarizability as a function of the substituents as well as the associated contrasts have been explained in terms of donor/acceptor strengths and geometrical parameters.}, + Author = {Plaquet, Aurelie and Champagne, Benoit and Castet, Frederic and Ducasse, Laurent and Bogdan, Elena and Rodriguez, Vincent and Pozzo, Jean-Luc}, + Date-Added = {2013-12-02 09:50:21 +0000}, + Date-Modified = {2017-01-18 03:22:14 +0000}, + Doi = {10.1039/B900432G}, + Issue = {6}, + Journal = {New J. Chem.}, + Pages = {1349-1356}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical Investigation of the Dynamic First Hyperpolarizability of DHA-VHF Molecular Switches}, + Url = {http://dx.doi.org/10.1039/B900432G}, + Volume = {33}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B900432G}} + +@article{Cha12b, + Abstract = { This work demonstrates that the recognition of cations by molecular switches can give rise to large contrasts of the second-order nonlinear optical (NLO) properties, which can therefore be used as a powerful and multi-usage detection tool. The proof of concept is given by evidencing, by means of ab initio calculations, the ability of spiropyran/merocyanine systems to selectively detect alkali, alkaline earth, and transition-metal cations. }, + Author = {Champagne, Beno{\^\i}t and Plaquet, Aur{\'e}lie and Pozzo, Jean-Luc and Rodriguez, Vincent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:47:35 +0000}, + Date-Modified = {2013-12-02 09:47:46 +0000}, + Doi = {10.1021/ja302395f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja302395f}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {8101-8103}, + Title = {Nonlinear Optical Molecular Switches as Selective Cation Sensors}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja302395f}} + +@article{Cas13, + Author = {Castet, Fr{\'e}d{\'e}ric and Rodriguez, Vincent and Pozzo, Jean-Luc and Ducasse, Laurent and Plaquet, Aur{\'e}lie and Champagne, Beno{\^\i}t}, + Date-Added = {2013-12-02 09:21:13 +0000}, + Date-Modified = {2013-12-02 09:21:19 +0000}, + Doi = {10.1021/ar4000955}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar4000955}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {2656-2665}, + Title = {Design and Characterization of Molecular Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar4000955}} + +@article{She04b, + Author = {Sheng, Yinghong and Leszczynski, Jerzy and Garcia, Antonio A. and Rosario, Rohit and Gust, Devens and Springer, Joseph}, + Date-Added = {2013-11-29 16:07:15 +0000}, + Date-Modified = {2013-11-29 16:07:28 +0000}, + Doi = {10.1021/jp0488867}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0488867}, + Journal = {J. Phys. Chem. B}, + Number = {41}, + Pages = {16233-16243}, + Title = {Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans:  Substituent and Solvent Effects}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0488867}} + +@article{Mau06, + Author = {Maurel, F. and Aubard, J. and Millie, P. and Dognon, J. P. and Rajzmann, M. and Guglielmetti, R. and Samat, A.}, + Date-Added = {2013-11-29 16:06:38 +0000}, + Date-Modified = {2013-11-29 16:06:46 +0000}, + Doi = {10.1021/jp054976f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054976f}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Pages = {4759-4771}, + Title = {Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054976f}} + +@article{Fih12, + Author = {Arnaud Fihey and Aur{\'e}lie Perrier and Fran{\c c}ois Maurel}, + Date-Added = {2013-11-29 15:54:35 +0000}, + Date-Modified = {2013-11-29 15:54:50 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hammet parameters}, + Number = {0}, + Pages = {30 - 41}, + Title = {Tuning the optical properties of dithienylethenes: Theoretical insights}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}} + +@article{Gar13b, + Author = {Alejandro J. Garza and Osman I. Osman and Nuha A. Wazzan and Sher B. Khan and Gustavo E. Scuseria and Abdullah M. Asiri}, + Date-Added = {2013-11-29 15:47:03 +0000}, + Date-Modified = {2013-11-29 15:47:09 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {82 - 85}, + Title = {Photochromic and nonlinear optical properties of fulgides: A density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Volume = {1022}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}} + +@article{Bel13, + Author = {Kellon A.A. Belfon and Jonathan D. Gough}, + Date-Added = {2013-11-29 15:45:32 +0000}, + Date-Modified = {2013-11-29 15:45:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {63 - 68}, + Title = {Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}} + +@article{Per13, + Abstract = {First principle simulations of an extended hexameric molecular switch are reported. The full switching of the system is explained by investigating the nature of the excited states of all possible isomers. A new multi-addressable asymmetric structure is proposed.}, + Author = {Perrier, Aurelie and Maurel, Francois and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2013-11-29 15:42:47 +0000}, + Date-Modified = {2013-11-29 15:42:51 +0000}, + Doi = {10.1039/C2CC37043C}, + Issue = {39}, + Journal = {Chem. Commun.}, + Pages = {4247-4249}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full ring closing in a diarylethene hexamer: insights from theory}, + Url = {http://dx.doi.org/10.1039/C2CC37043C}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC37043C}} + +@article{Nit12b, + Abstract = {The modulation of the quadratic NLO response of an octupolar metal-based chromophore featuring four photochromic dithienylethene units is reported. Quantum mechanical simulations are consistent with a full switching of the DTE units and reproduce the strong enhancement of the NLO response.}, + Author = {Nitadori, Hiroyuki and Ordronneau, Lucie and Boixel, Julien and Jacquemin, Denis and Boucekkine, Abdou and Singh, Anu and Akita, Munetaka and Ledoux, Isabelle and Guerchais, Veronique and Bozec, Hubert Le}, + Date-Added = {2013-11-29 15:41:45 +0000}, + Date-Modified = {2013-11-29 15:41:49 +0000}, + Doi = {10.1039/C2CC34999J}, + Issue = {84}, + Journal = {Chem. Commun.}, + Pages = {10395-10397}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(i) complex}, + Url = {http://dx.doi.org/10.1039/C2CC34999J}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC34999J}} + +@article{Cip11, + Author = {Cipolloni, Marco and Heynderickx, Arnault and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie and Jacquemin, Denis and Siri, Olivier and Ortica, Fausto and Favaro, Gianna}, + Date-Added = {2013-11-29 15:40:17 +0000}, + Date-Modified = {2013-11-29 15:40:27 +0000}, + Doi = {10.1021/jp205681p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp205681p}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {23096-23106}, + Title = {Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp205681p}} + +@article{Her12, + Author = {Hervault, Yves-Marie and Ndiaye, Cheikh Mback{\'e} and Norel, Lucie and Lagrost, Corinne and Rigaut, St{\'e}phane}, + Date-Added = {2013-11-29 15:39:05 +0000}, + Date-Modified = {2013-11-29 15:39:14 +0000}, + Doi = {10.1021/ol301954u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol301954u}, + Journal = {Org. Lett.}, + Number = {17}, + Pages = {4454-4457}, + Title = {Controlling the Stepwise Closing of Identical DTE Photochromic Units with Electrochemical and Optical Stimuli}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol301954u}} + +@article{Bal13, + Author = {B{\"a}lter, Magnus and Li, Shiming and Nilsson, Jesper R. and Andr{\'e}asson, Joakim and Pischel, Uwe}, + Date-Added = {2013-11-29 15:33:48 +0000}, + Date-Modified = {2013-11-29 15:33:57 +0000}, + Doi = {10.1021/ja403828z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja403828z}, + Journal = {J. Am. Chem. Soc.}, + Number = {28}, + Pages = {10230-10233}, + Title = {An All-Photonic Molecule-Based Parity Generator/Checker for Error Detection in Data Transmission}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja403828z}} + +@article{Key09, + Author = {Jessie A. Key and Sherni Koh and Qadir K. Timerghazin and Alex Brown and Christopher W. Cairo}, + Date-Added = {2013-11-25 19:11:17 +0000}, + Date-Modified = {2013-11-25 19:11:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Bioconjugate}, + Number = {2}, + Pages = {196 - 203}, + Title = {Photophysical characterization of triazole-substituted coumarin fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}} + +@article{Dev13, + Abstract = { Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)--donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania nanoparticle. TPA--donor dyes are a class of promising organic dyes for use in dye-sensitized solar cells (DSSCs). The three dyes studied here are among the smallest of these molecules and provide important insight into the entire series of TPA dyes that are being explored as possible sensitizers in titania-based DSSCs. An attempt to calculate the optical spectra for these dyes within the B3LYP approximation to the exchange correlation functional produces erroneous results. However, Coulomb attenuated approximation (CAM-B3LYP) captures the correct photophysics of the dyes and produces more accurate charge-transfer excitation energies of their complexes with titania. This work shows that the extent to which a given approximation fails or succeeds to correctly predict the charge-transfer excitation energies in the isolated dyes is propagated in that it fails (or succeeds) to correctly predict the values of the excitation energies for the complexes. It is, therefore, important to determine the most appropriate functional for a dye before considering it in more complicated structures such as dye--titania complexes. }, + Author = {Dev, Pratibha and Agrawal, Saurabh and English, Niall J.}, + Date-Added = {2013-11-25 19:05:14 +0000}, + Date-Modified = {2013-11-25 19:05:23 +0000}, + Doi = {10.1021/jp306153e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp306153e}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2114-2124}, + Title = {Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine--Donor Dyes on Titania for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp306153e}} + +@article{Eil11, + Author = {Andrzej Eilmes}, + Date-Added = {2013-11-25 19:00:31 +0000}, + Date-Modified = {2013-11-25 19:00:39 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {\{DFT\} functionals performance}, + Number = {1--3}, + Pages = {32 - 38}, + Title = {A study of \{TDDFT\} performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Volume = {972}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}} + +@article{Akh12, + Abstract = {Four novel organic dyes including three based on dibenzosilole (YS01-03) and one based on fluorene (YS04) were synthesized{,} and their photophysical properties and dye-sensitized solar cell (DSC) performances were characterized. The silicon-containing dibenzosilole-based dyes (YS01-03) were superior to the carbon analogue fluorene-based dye YS04 in incident-photon-to-current conversion efficiency (IPCE){,} and total solar-to-electric conversion efficiency ([small eta]){,} with YS03{,} which has the bulkiest and most branched electron donor group{,} achieving the highest [small eta] of 5.07% compared to 2.88% of YS04. To better understand how silicon influences the excited state oxidation potentials (S+/*) and absorption maxima ([small lambda]max){,} the equilibrium molecular geometries of dyes YS01-04 were calculated using density functional theory (DFT) utilizing B3LYP energy functional and DGDZVP basis set. It was shown that the torsion angles ([small theta]1 and [small theta]2) across the biphenyl linkages of dyes containing silicon (YS01-03) were less twisted than that of the silicon-free dye (YS04){,} which enhanced the [small pi]-[small pi]* overlap{,} and that translated into photocurrent enhancements in the silicon-containing dyes YS01-03. Moreover{,} the vertical electronic excitations and S+/* of dyes YS01-04 were studied using different long-range corrected time-dependent DFT methods{,} including CAM-B3LYP{,} LC-BLYP{,} WB97XD{,} and LC-wPBE at the basis set level DGDZVP. Excellent agreement between the calculated{,} using CAM-B3LYP/DGDZVP{,} and experimental results was found.}, + Author = {Akhtaruzzaman, Md. and Seya, Yohei and Asao, Naoki and Islam, Ashraful and Kwon, Eunsang and El-Shafei, Ahmed and Han, Liyuan and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:56:00 +0000}, + Date-Modified = {2013-11-25 18:56:06 +0000}, + Doi = {10.1039/C2JM30978E}, + Issue = {21}, + Journal = {J. Mater. Chem.}, + Pages = {10771-10778}, + Publisher = {The Royal Society of Chemistry}, + Title = {Donor-acceptor dyes incorporating a stable dibenzosilole [small pi]-conjugated spacer for dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C2JM30978E}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM30978E}} + +@article{Par12b, + Abstract = {Highly fluorescent molecules harnessing the excited state intramolecular proton transfer (ESIPT) process are promising for a new generation of displays and light sources because they can offer very unique and novel optoelectronic properties which are different from those of conventional fluorescent dyes. To realize innovative ESIPT devices comprising full emission colors over the whole visible region{,} a molecular design strategy for predictable emission color tuning should be established. Here{,} we have developed a general strategy for a wide-range spectral tuning of imidazole-based ESIPT materials based on three different strategies - introduction of a nodal plane model{,} extension of effective conjugation length{,} and modification of heterocyclic rings. A series of nine ESIPT molecules were designed{,} synthesized and comprehensively investigated for their characteristic emission properties. All these molecules commonly showed no clear and transparent visible range absorption with no absorption color{,} but showed different colors of intense photoluminescence over broad visible regions from 450 nm (HPI) to 630 nm (HPNO) depending on their molecular structure. With the aid of density functional theory and time-dependent DFT calculations using M06{,} wB97XD{,} and B3LYP parameters with the 6-31G(d{,}p) basis set{,} these tuned emission bands of nine emitters were assigned from the stabilized excited state conformations that were derived from modified molecular structures.}, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2013-11-25 18:53:50 +0000}, + Date-Modified = {2013-11-25 18:54:00 +0000}, + Doi = {10.1039/C2CP23894B}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8878-8884}, + Publisher = {The Royal Society of Chemistry}, + Title = {Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules}, + Url = {http://dx.doi.org/10.1039/C2CP23894B}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23894B}} + +@article{Yan12, + Abstract = {Four new donor-[small pi]-acceptor organic dyes (YF01-04){,} containing naphthalene-substituted amines as an electron donor and cyanoacrylic acid as an electron acceptor{,} were designed and synthesized{,} and their photophysical properties and dye-sensitized solar cells (DSCs) performances were characterized. Dyes YF02 and YF04{,} with 2{,}6-disubstituted naphthalene frameworks{,} were superior than their analog dyes YF03 and YF01{,} having 1{,}2-disubstituted naphthalene moiety{,} in incident-photo-to-current conversion efficiency (IPCE) and total solar-to-electric conversion efficiency ([small eta]). The DSCs based on YF02{,} comprised of diphenylamine moiety as the donor{,} produced the highest [small eta] of 5.29% compared to 4.03% of the analog dye YF04{,} which has pyrrolidine as the donor. Remarkably{,} a high open-circuit photovoltage (Voc) of 0.799-0.807 V was achieved in the cases of YF02-03{,} which have diphenylamine-donors. To better understand the structure-property relationship for DSCs application{,} molecular modelling was performed on YF01-04 and vertical electronic excitations were calculated using long-range corrected energy functional WB97XD and CAM-B3LYP at the basis set level DGDZVP{,} which were in excellent agreement with the experimental results. Moreover{,} the equilibrium molecular geometries of dyes YF01-04 were calculated at the density function theory (DFT) level using the hybrid energy functional B3LYP and basis set DGDZVP. The torsion angles ([small theta]) between the naphthalene moiety and diphenylamine donor in YF02 and YF03 were more twisted than that of the pyrrolidine-donor dyes YF01 and YF04{,} precluding efficient intermolecular [small pi]-[small pi] charge transfer{,} which translated into high Voc. Compared to the reference dye TA-St-CA{,} which is based on diphenylamine as an electron donor linked to a phenyl ring{,} YF02 achieved higher Voc{,} which indicated that naphthalene substituted with diphenylamine is more efficient in retarding charge recombinations.}, + Author = {Yang, Fan and Akhtaruzzaman, Md. and Islam, Ashraful and Jin, Tienan and El-Shafei, Ahmed and Qin, Chuanjiang and Han, Liyuan and Alamry, Khalid A. and Kosa, Samia A. and Hussein, Mahmoud A. and Asiri, Abdullah Mohamed and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:52:03 +0000}, + Date-Modified = {2013-11-25 18:52:07 +0000}, + Doi = {10.1039/C2JM34363K}, + Issue = {42}, + Journal = {J. Mater. Chem.}, + Pages = {22550-22557}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structure-property relationship of naphthalene based donor-[small pi]-acceptor organic dyes for dye-sensitized solar cells: remarkable improvement of open-circuit photovoltage}, + Url = {http://dx.doi.org/10.1039/C2JM34363K}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM34363K}} + +@article{Ped10, + Abstract = {The absorption and emission properties as well as the electronic structure in the ground (S0) and excited (S1) states of tetramethylrhodamine isothiocyanate (TRITC) fluorophore molecule have been investigated by time-dependent density functional theory (TD-DFT). The effect of water and ethanol solvents on the structure and optical properties of the dye was taken into account by using both explicit and implicit solvent models{,} as well as combinations of them.Different hybrid and long range corrected functionals have been tested in reproducing absorption and emission transition energies. It has been found that the B3LYP functional coupled with mixed explicit/implicit solvent models reproduces correctly experimental data concerning both the solvent and Stokes shifts. This work presents a first step to a more challenging project devoted to the development of integrated multiscale approaches and protocols for studying optical properties of fluoroprobes embedded in biological systems and/or encapsulated in nanoparticles of technological interest.}, + Author = {Pedone, Alfonso and Bloino, Julien and Monti, Susanna and Prampolini, Giacomo and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:42:51 +0000}, + Date-Modified = {2013-11-25 17:42:56 +0000}, + Doi = {10.1039/B920255B}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1000-1006}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study}, + Url = {http://dx.doi.org/10.1039/B920255B}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920255B}} + +@article{Ped12, + Abstract = { The encapsulation of organic dye molecules in silica-based nanostructures leads to composite materials with novel optical properties and a wide range of applications in the field of nanotechnology. The design of new dye-doped silica-based devices requires a deep understanding of how host--guest interactions affect the optical properties and stability of the dye/silica assembly. In this work, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the effect of the host--guest interactions on the structural, optical, and electronic properties of two 7-aminocoumarin dyes (labeled C339 and C340) incorporated into MCM-41. Our calculations show that the interaction of the carbonyl groups of the coumarin molecules with the silanol groups on the silica surface is responsible for the dye stabilization and is strengthened upon photoexcitation. As a result, the computed absorption and emission spectra of the incorporated dyes are red-shifted compared to those in toluene, in perfect agreement with experimental measurements. The computed electronic spectra reproduce well both the solvatochromic and Stokes shifts of the dye molecule in toluene and MCM-41, and also, the band-shape can be reconstructed by simply including the vibrational fine structure associated to the electronic transition. }, + Author = {Pedone, Alfonso and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:40:37 +0000}, + Date-Modified = {2015-03-18 13:54:09 +0000}, + Doi = {10.1021/jp305294u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp305294u}, + Journal = {J. Phys. Chem. C}, + Pages = {17807-17818}, + Title = {Role of Host--Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp305294u}} + +@article{Hua12, + Author = {Dandan Huang and Yinghui Chen and Jianzhang Zhao}, + Date-Added = {2013-11-25 16:02:15 +0000}, + Date-Modified = {2013-11-25 16:02:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Stokes shift}, + Number = {3}, + Pages = {732 - 742}, + Title = {Access to a large stokes shift in functionalized fused coumarin derivatives by increasing the geometry relaxation upon photoexcitation: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Volume = {95}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}} + +@article{Xie12, + Author = {Lijuan Xie and Yinghui Chen and Wenting Wu and Huimin Guo and Jianzhang Zhao and Xuerong Yu}, + Date-Added = {2013-11-25 15:56:35 +0000}, + Date-Modified = {2013-11-25 15:56:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Photophysics}, + Number = {3}, + Pages = {1361 - 1369}, + Title = {Fluorescent coumarin derivatives with large stokes shift, dual emission and solid state luminescent properties: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}} + +@article{Agr11, + Abstract = {Using Time-Dependent Density Functional Theory (TD-DFT){,} we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins{,} namely{,} NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover{,} we have also investigated the effect of deprotonation of the sensitizers{'} carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.}, + Author = {Agrawal, Saurabh and Dev, Pratibha and English, Niall J. and Thampi, K. Ravindranathan and MacElroy, J. M. D.}, + Date-Added = {2013-11-25 15:26:28 +0000}, + Date-Modified = {2013-11-25 15:26:33 +0000}, + Doi = {10.1039/C1JM10953G}, + Issue = {30}, + Journal = {J. Mater. Chem.}, + Pages = {11101-11108}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1JM10953G}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1JM10953G}} + +@article{Imp07c, + Author = {Improta, Roberto and Barone, Vincenzo and Santoro, Fabrizio}, + Date-Added = {2013-11-25 15:05:01 +0000}, + Date-Modified = {2013-11-25 15:05:12 +0000}, + Doi = {10.1021/jp7098569}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp7098569}, + Journal = {J. Phys. Chem. B}, + Number = {51}, + Pages = {14080-14082}, + Title = {Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp7098569}} + +@article{San11b, + Author = {S{\'a}nchez-de-Armas, Roc{\'\i}o and Oviedo, Jaime and San Miguel, Miguel {\'A}ngel and Sanz, Javier Fdez.}, + Date-Added = {2013-11-25 14:57:13 +0000}, + Date-Modified = {2013-11-25 14:57:31 +0000}, + Doi = {10.1021/jp201233y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp201233y}, + Journal = {J. Phys. Chem. C}, + Number = {22}, + Pages = {11293-11301}, + Title = {Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp201233y}} + +@article{Liu08, + Author = {Liu, Yufang and Ding, Junxia and Shi, Deheng and Sun, Jinfeng}, + Date-Added = {2013-11-25 14:55:20 +0000}, + Date-Modified = {2015-03-18 13:53:22 +0000}, + Doi = {10.1021/jp8022919}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8022919}, + Journal = {J. Phys. Chem. A}, + Pages = {6244-6248}, + Title = {Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp8022919}} + +@article{Sul03, + Abstract = {We present a hybrid time-dependent density functional/molecular mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and solution. As solvation is described through a molecular approach{,} the effects due to the inhomogeneities of the electric field of the solvent molecules are fully included. We focus on the ground state and first excited singlet state properties of C151{,} C35 and C153{,} three aminocoumarins for which a homogeneous set of experimental data is available. Our approach is able to give quantitative information on the redshifts in water and acetonitrile{,} two solvents which show different H-bonding properties. In addition{,} it is able to quantify the effects of chemical substituents{,} such as the spectral redshift due to the increased alkylation at the amino position.}, + Author = {Sulpizi, M. and Carloni, P. and Hutter, J. and Rothlisberger, U.}, + Date-Added = {2013-11-25 14:54:23 +0000}, + Date-Modified = {2013-11-25 14:54:26 +0000}, + Doi = {10.1039/B305846H}, + Issue = {21}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4798-4805}, + Publisher = {The Royal Society of Chemistry}, + Title = {A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution}, + Url = {http://dx.doi.org/10.1039/B305846H}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B305846H}} + +@unpublished{zzz-tdrev-1, + Date-Added = {2013-11-25 14:43:44 +0000}, + Date-Modified = {2013-11-25 14:43:44 +0000}, + Note = {Note that these results have been obtained with the widely available LR(equilibrium) PCM model. Calculations with more refined solvation models can be found in the original papers.}} + +@article{Ann13, + Author = {Fr{\'e}deric B. Anne and Florent D. Purpan and Denis Jacquemin}, + Date-Added = {2013-11-25 13:30:11 +0000}, + Date-Modified = {2013-11-25 13:30:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {52 - 56}, + Title = {Charge-transfer in quasilinear push--pull polyene chains}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Volume = {581}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}} + +@article{Rei12, + Abstract = { The structural and electronic properties of three carbazole containing copolymers used in organic photovoltaic applications, poly[N-1-octylnonyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT), poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzothiadiazole)] (PCBT), and poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzoselenadiazole)] (PCBSe) have been studied using resonance Raman (RR) and transient absorption (TA) spectroscopies and density functional theory (DFT) calculations. Enhancement of Raman modes centered on the acceptor unit when a Raman excitation wavelength is coincident with lowest energy electronic excitation suggests that the excitation involves charge transfer from the carbazole donor to the varying benzodiazole acceptors. The pattern of the enhancement when the excitation wavelength is coincident with the higher energy transition indicates that this transition is Ï€ to Ï€* in nature; this is consistent with TD-DFT calculations. Nanosecond transient absorption studies show long-lived excited state signals for PCDTBT (126 $\pm$ 4 ns and 1.56 $\pm$ 0.1 μs) and PCBSe (1.82 $\pm$ 0.1 μs), suggesting that population of the triplet state is appreciable. No transient signal could be detected in PCBT. B3LYP TD-DFT calculations of the monomer through to the hexamer indicate a broadly delocalized excited state orbital for PCDTBT as indicated by the linear decrease in excitation energy with an increased number of repeat units, while for PCBSe and PCBT, the reduction in excitation is sublinear. The highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) of PCBSe and PCBT polymers compared to PCDTBT are similarly diffuse, but the population of higher order orbitals is decreased when compared with PCDTBT. CAM-B3LYP calculations reduce the delocalization of the frontier orbitals and show less reduction in excitation energy with additional repeat units for each polymer. }, + Author = {Reish, Matthew E. and Nam, Sanghun and Lee, Wonho and Woo, Han Young and Gordon, Keith C.}, + Date-Added = {2013-11-25 13:26:21 +0000}, + Date-Modified = {2013-11-25 13:26:30 +0000}, + Doi = {10.1021/jp307552z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307552z}, + Journal = {J. Phys. Chem. C}, + Number = {40}, + Pages = {21255-21266}, + Title = {A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D--A Type Copolymers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307552z}} + +@article{Ait10, + Abstract = { The effects of a static external electric field on the ground state electronic structure of a porphine--quinone (PQ) complex have been studied by using density functional theory (DFT). The energies of the excited states have been calculated with time-dependent density functional theory (TDDFT) and with the approximate coupled cluster singles and doubles (CC2) method. The geometries of porphine and quinone have been optimized with B3LYP. The influence of the external electric field on the PQ complex has been studied at six different intermolecular distances between 2.5 and 5.0 {\AA} with the BH&HLYP functional. An external electric field clearly affects the orbitals localized mostly on quinone but not the orbitals localized on porphine. Additionally, the effect of the external field increases with the increasing intermolecular distance. The optical absorption spectrum of porphine obtained by using the BH&HLYP functional is consistent with the Gouterman model and with the spectrum previously calculated with CAM-B3LYP. The potential energy curves of the Q and B states and the lowest charge transfer (CT) states of the PQ complex calculated by using the BH&HLYP with TDDFT functional have also been compared with those obtained with the CC2 method. Both methods show that the lowest CT state is clearly above the Q states when no external field is applied. Therefore, when the Q states of a porphine--quinone system are excited, the conical intersection is not possible and cannot thus provide a path for electron transfer (ET). The calculations show that the Q and B states are affected by the field much less than the lowest CT state. Consequently, the calculations show that the CT state crosses the Q and B states at certain field strengths. Thus, it is possible that the external electric field triggers ET in porphine--quinone systems via conical intersection. }, + Author = {Aittala, Pekka J. and Cramariuc, Oana and Hukka, Terttu I.}, + Date-Added = {2013-11-25 13:24:14 +0000}, + Date-Modified = {2013-11-25 13:24:28 +0000}, + Doi = {10.1021/ct9003417}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct9003417}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {805-816}, + Title = {Electric-Field-Assisted Electron Transfer in a Porphine--Quinone Complex: A Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct9003417}} + +@article{Pet10, + Author = {Petsalakis, I. D. and Georgiadou, D. G and Vasilopoulou, M. and Pistolis, G. and Dimotikali, D. and Argitis, P. and Theodorakopoulos, G.}, + Date-Added = {2013-11-25 13:23:49 +0000}, + Date-Modified = {2013-11-25 13:24:08 +0000}, + Doi = {10.1021/jp100338d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100338d}, + Journal = {J. Phys. Chem. A}, + Number = {17}, + Pages = {5580-5587}, + Title = {Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red ``Push--Pull'' Emitters, 4-Dimethylamino-4′-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100338d}} + +@article{Bah11, + Author = {Baheti, Abhishek and Singh, Prachi and Lee, Chuan-Pei and Thomas, K. R. Justin and Ho, Kuo-Chuan}, + Date-Added = {2013-11-25 13:19:39 +0000}, + Date-Modified = {2013-11-25 13:19:54 +0000}, + Doi = {10.1021/jo200501b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200501b}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {4910-4920}, + Title = {2,7-Diaminofluorene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effect of Auxiliary Donor on Optical and Electrochemical Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200501b}} + +@article{Gov09, + Author = {Govind, Niranjan and Valiev, Marat and Jensen, Lasse and Kowalski, Karol}, + Date-Added = {2013-11-25 12:46:40 +0000}, + Date-Modified = {2013-11-25 12:46:52 +0000}, + Doi = {10.1021/jp902118k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp902118k}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19405520}, + Number = {21}, + Pages = {6041-6043}, + Title = {Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp902118k}} + +@article{Pas10b, + Abstract = { A comprehensive theoretical study on the electronic absorption spectra of a representative group of organic dyes (L0, D4, D5, C217, and JK2) employed in dye-sensitized solar cell devices is reported. A benchmark evaluation on different time-dependent density functional theory (TDDFT) approaches with respect to high-level correlated coupled cluster (CC) and multireference perturbation theory (MRPT) benchmark calculations is performed in the gas phase. The benchmark results indicate that TDDFT calculations using the hybrid MPW1K and the long-range correct CAM-B3LYP functionals represent a valuable tool of comparable accuracy to that of the much more computationally demanding ab initio methods. Thus, the problem of the comparison between the calculated excitation energies and the measured absorption maximum wavelengths has been addressed employing the MPW1K functional and including the solvation effects by a polarizable continuum model. The present results show that taking into account the chemical and physical phenomena occurring in solution (i.e., protonation/deprotonation of the carboxylic function and the explicit solute--solvent interactions) is of crucial importance for a meaningful comparison between the calculated and the experimental absorption spectra. Our investigation paves the way to the reliable computational design and predictive screening of organic dye sensitizers, even before their synthesis, in analogy to what has been achieved for transition-metal complexes. }, + Author = {Pastore, Mariachiara and Mosconi, Edoardo and De Angelis, Filippo and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-25 12:29:29 +0000}, + Date-Modified = {2013-11-25 12:29:41 +0000}, + Doi = {10.1021/jp100713r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100713r}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {7205-7212}, + Title = {A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100713r}} + +@article{Gui13b, + Abstract = { A new index is defined with the aim of further exploring the metric of excited electronic states in the framework of the time-dependent density functional theory. This descriptor, called Δr, is based on the charge centroids of the orbitals involved in the excitations and can be interpreted in term of the hole--electron distance. The tests carried out on a set of molecules characterized by a significant number of charge-transfer excitations well illustrate its ability in discriminating between short (Δr ≤ 1.5 {\AA}) and long-range (Δr ≥ 2.0 {\AA}) excitations. On the basis of the well-known pitfalls of TD-DFT, its values can be then associated to the functional performances in reproducing different type of transitions and allow for the definition of a ``trust radius'' for GGA and hybrid functionals. The study of other systems, including some well-known difficult cases for other metric descriptors, gives further evidence of the high discrimination power of the proposed index. The combined use with other density or orbital-based descriptors is finally suggested to have a reliable diagnostic test of TD-DFT transitions. }, + Author = {Guido, Ciro A. and Cortona, Pietro and Mennucci, Benedetta and Adamo, Carlo}, + Date-Added = {2013-11-25 12:05:41 +0000}, + Date-Modified = {2013-11-25 12:05:55 +0000}, + Doi = {10.1021/ct400337e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400337e}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3118-3126}, + Title = {On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400337e}} + +@article{Bev09, + Abstract = {The interest in squaraine compounds{,} a relatively old class of cyanine-like dyes{,} has been recently renewed due to their potential usefulness in a large number of technologically relevant fields such as two photon absorbing materials{,} field effect transistors{,} solar cells{,} NIR emitting fluorescent probes and sensitizers for photo dynamic therapy. In the case of symmetric compounds{,} the squaraine electronic structure is reminiscent of that of symmetric cyanines. In the case of nonsymmetric squaraines the HOMO-LUMO transition is characterized by a charge transfer component responsible for a sometimes sizeable band broadening{,} also reflected in a relevant second order nonlinear optical behaviour. The aim of the present paper is the design{,} synthesis and multidisciplinary characterization of a series of nonsymmetrical heterocycle-based squaraines{,} a study directed towards a general understanding of the deviation from the cyanine limit in this class of dyes. We exploit the electric field induced second harmonic generation technique as a tool for the charge transfer character evaluation and{,} together with other hints coming from UV-Vis{,} NMR and cyclic voltammetry{,} we show how the directionality of the HOMO-LUMO excitation can be characterized and accounted for in terms of the most relevant contribution of canonical structures for the squaraine ground state description. DFT/TDDFT calculations provide further insight to the electronic structure of representative compounds.}, + Author = {Beverina, Luca and Ruffo, Riccardo and Patriarca, Giorgio and De Angelis, Filippo and Roberto, Dominique and Righetto, Stefania and Ugo, Renato and Pagani, Giorgio A.}, + Date-Added = {2013-11-25 11:37:34 +0000}, + Date-Modified = {2013-11-25 11:37:38 +0000}, + Doi = {10.1039/B914716K}, + Issue = {43}, + Journal = {J. Mater. Chem.}, + Pages = {8190-8197}, + Publisher = {The Royal Society of Chemistry}, + Title = {Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes}, + Url = {http://dx.doi.org/10.1039/B914716K}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B914716K}} + +@article{Mas13d, + Abstract = {A water soluble Lemke chromophore derivative shows an unusual polarity dependence of its emission efficiency{,} leading to strong red-NIR fluorescence in water when fitted with appropriate water-solubilizing polymer chains. In this edge article{,} the synthesis of the chromophore is described. The dependence of its fluorescence on solvent polarity is investigated experimentally and rationalized on the basis of ab initio calculations. Finally{,} we demonstrate that this chromophore is a valuable candidate for in vivo two-photon imaging of cerebral vasculature{,} with two-photon absorption and emission in the biological transparency window.}, + Author = {Massin, Julien and Charaf-Eddin, Azzam and Appaix, Florence and Bretonniere, Yann and Jacquemin, Denis and van der Sanden, Boudewijn and Monnereau, Cyrille and Andraud, Chantal}, + Date-Added = {2013-11-25 11:35:51 +0000}, + Date-Modified = {2013-11-25 11:36:03 +0000}, + Doi = {10.1039/C3SC22325F}, + Issue = {7}, + Journal = {Chem. Sci.}, + Pages = {2833-2843}, + Publisher = {The Royal Society of Chemistry}, + Title = {A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging}, + Url = {http://dx.doi.org/10.1039/C3SC22325F}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC22325F}} + +@article{Zha09d, + Author = {Xiang-Han Zhang and Lan-Ying Wang and Gao-Hong Zhai and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:28:39 +0000}, + Date-Modified = {2013-11-25 11:29:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Solvent effect}, + Number = {1--3}, + Pages = {50 - 55}, + Title = {The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Volume = {906}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}} + +@article{Fu09, + Abstract = {Four asymmetric monomethine indocyanine dyes were rapidly synthesized by the condensation of indole quaternary salts with 2-methylthio quinoline quaternary salt in the presence of triethylamine under solvent-free, microwave irradiation. The effects of microwave power and irradiation time on yield were examined. The products were identified using elemental analysis, IR, MS, UV--Vis spectra, 1H and 13C NMR. The absorption of the dyes was investigated both experimentally and theoretically. Calculations performed using a combination of the time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) reproduced the Ï€ â†’ Ï€âˆ— type absorption bands of the dyes. Multiple linear regression, applied to the theoretical absorption maxima in different solvents, fitted well with experimental data. Resonance frequency calculations were undertaken to study the \{IR\} spectra of the dyes and the calculated results were in good accordance with experimental values. }, + Author = {Yi-Le Fu and Wei Huang and Chun-Lan Li and Lan-Ying Wang and Yong-Sheng Wei and Yi Huang and Xiang-Han Zhang and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:26:51 +0000}, + Date-Modified = {2013-11-25 11:27:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT/PCM}, + Number = {3}, + Pages = {409 - 415}, + Title = {Monomethine cyanine dyes with an indole nucleus: Microwave-assisted solvent-free synthesis, spectral properties and theoretical studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}} + +@article{Gei09, + Abstract = {An optimized unsymmetrical squaraine dye 5-carboxy-2-[[3-[(2,3-dihydro-1, 1-dimethyl-3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene]methyl]-3,3-dimethyl-1-octyl-3H-indolium (SQ02) with carboxylic acid as anchoring group is synthesized for dye-sensitized solar cells (DSCs). Although the Ï€-framework of SQ02 is insignificantly extended compared to its antecessor squaraine dye SQ01, photophysical measurements show that the new sensitizer has a much higher overall conversion efficiency η of 5.40% which is improved by 20% when compared to SQ01. UV-vis spectroscopy, cyclic voltammetry and time dependent density functional theory calculations are accomplished to rationalize the higher conversion efficiency of SQ02. A smaller optical band gap including a higher molar absorption coefficient leads to improved light harvesting of the solar cell and a broadened photocurrent spectrum. Furthermore, all excited state orbitals relevant for the Ï€--Ï€* transition in SQ02 are delocalized over the carboxylic acid anchoring group, ensuring a strong electronic coupling to the conduction band of TiO2 and hence a fast electron transfer.}, + Author = {Geiger, Thomas and Kuster, Simon and Yum, Jun-Ho and Moon, Soo-Jin and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael and N{\"u}esch, Frank}, + Date-Added = {2013-11-25 11:24:40 +0000}, + Date-Modified = {2013-11-25 11:25:05 +0000}, + Doi = {10.1002/adfm.200900231}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Dye-sensitized solar cells, Organic sensitizers, Squaraine dye}, + Number = {17}, + Pages = {2720--2727}, + Publisher = {WILEY-VCH Verlag}, + Title = {Molecular Design of Unsymmetrical Squaraine Dyes for High Efficiency Conversion of Low Energy Photons into Electrons Using TiO2 Nanocrystalline Films}, + Url = {http://dx.doi.org/10.1002/adfm.200900231}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200900231}} + +@article{Gui07b, + Author = {Maxime Guillaume and Vincent Li{\'e}geois and Beno{\^\i}t Champagne and Freddy Zutterman}, + Date-Added = {2013-11-25 10:06:54 +0000}, + Date-Modified = {2013-11-25 10:07:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {165 - 169}, + Title = {Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Volume = {446}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}} + +@article{Val12b, + Author = {Valleau, St{\'e}phanie and Saikin, Semion K. and Yung, Man-Hong and Guzik, Al{\'a}n Aspuru}, + Date-Added = {2013-11-25 10:05:22 +0000}, + Date-Modified = {2013-11-25 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4732122}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {-}, + Title = {Exciton transport in thin-film cyanine dye J-aggregates}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4732122}} + +@article{Bam10, + Author = {Bamgbelu, Anu and Wang, Jing and Leszczynski, Jerzy}, + Date-Added = {2013-11-25 10:02:44 +0000}, + Date-Modified = {2013-11-25 10:05:19 +0000}, + Doi = {10.1021/jp908485z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp908485z}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20155959}, + Number = {10}, + Pages = {3551-3555}, + Title = {TDDFT Study of the Optical Properties of Cy5 and Its Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp908485z}} + +@article{Gon09, + Author = {Gon{\c c}alves, M. Sameiro T.}, + Date-Added = {2013-11-25 09:09:03 +0000}, + Date-Modified = {2018-06-14 10:20:31 +0000}, + Doi = {10.1021/cr0783840}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr0783840}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {190-212}, + Title = {Fluorescent Labeling of Biomolecules with Organic Probes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr0783840}} + +@article{Wan06, + Abstract = {The use of labelling or staining agents has greatly assisted the study of complex biological interactions in the field of biology. In particular, fluorescent labelling of biomolecules has been demonstrated as an indispensable tool in many biological studies. Types of fluorescent labelling agents that are commonly used include conventional classes of organic fluorophores such as fluorescein and cyanine dyes, as well as newer types of inorganic nanoparticles such as QDs, and novel fluorescent latex/silica nanobeads. The newer classes of fluorescent labels are gaining increasing popularity in place of their predecessors due to their better optical properties such as possessing an enhanced photostability and a larger Stokes shift over conventional organic fluorophores, for example. This paper gives an overview of the recent advances on these luminescent nanomaterials with emphases on their optical characteristics that are crucial in fluorescence microscopy, both advantages and limitations in their usage as well as challenges they face, and puts forward the future direction of fluorescent labels in the area of biolabelling.}, + Author = {Feng Wang and Wee Beng Tan and Yong Zhang and Xianping Fan and Minquan Wang}, + Date-Added = {2013-11-25 09:08:39 +0000}, + Date-Modified = {2013-11-25 09:08:45 +0000}, + Journal = {Nanotechnology}, + Number = {1}, + Pages = {R1}, + Title = {Luminescent nanomaterials for biological labelling}, + Url = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}, + Volume = {17}, + Year = {2006}, + Bdsk-Url-1 = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}} + +@article{Jac07k, + Author = {Jacquemin, D. and Perp\`ete, E. A and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Date-Added = {2013-11-24 15:57:43 +0000}, + Date-Modified = {2013-11-24 15:58:26 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {3--6}, + Title = {Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation}, + Volume = {448}, + Year = {2007}} + +@article{Gan13, + Abstract = { The asymmetric isonaphthalene imide, 3-[(4-nitrophenyl)imino]-1H,3H-benzo[de]isochromen-1-one was obtained by condensation of 1,8-naphthoylchloride with p-nitroaniline in the presence of pyridine. The crystal structure and vibrational and electronic absorption spectra are reported. The emission spectrum of the crystalline phase demonstrates dual luminescence, with short and long wavelength components, while only the short wavelength component is present in chloroform solution. The geometrical and electronic structures of the ground and excited states of the molecule are investigated using density functional theory methods. Dual fluorescence is explained in terms of the excited states of different nature. The spectroscopic properties of newly synthesized compounds for possible biosensor applications are discussed. }, + Author = {Ganin, Eduard V. and Masunov, Art{\"e}m E. and Siminel, Anatolii V. and Fonari, Marina S.}, + Date-Added = {2013-11-24 15:34:23 +0000}, + Date-Modified = {2013-11-24 15:34:32 +0000}, + Doi = {10.1021/jp402016j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp402016j}, + Journal = {J. Phys. Chem. C}, + Number = {35}, + Pages = {18154-18162}, + Title = {Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp402016j}} + +@article{Bag13, + Author = {Subhendu Sekhar Bag and Manoj Kumar Pradhan and Rajen Kundu and Subhashis Jana}, + Date-Added = {2013-11-24 15:19:55 +0000}, + Date-Modified = {2013-11-24 15:20:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}, + Issn = {0960-894X}, + Journal = {Bioorg. Med. Chem. Lett.}, + Keywords = {Switch-on sensing}, + Number = {1}, + Pages = {96 - 101}, + Title = {Highly solvatochromic fluorescent naphthalimides: Design, synthesis, photophysical properties and fluorescence switch-on sensing of ct-DNA}, + Url = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}} + +@article{Ran12, + Abstract = { To determine the energetic feasibility of the mechanisms involved in the generation of the fluorescent species in red fluorescent proteins LSSmKate1 and LSSmKate2 developed by Piatkevich et al. ( Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 5369 -- 5374 and J. Am. Chem. Soc. 2010, 132, 10762--10770 ), a potential energy scan for the respective reaction coordinates was performed in large cluster models including the surroundings of the chromophores, based on the respective crystallographic structures, using DFT and TDDFT. The predicted absorption wavelengths agree to within 5 nm with experiment, thus confirming the accuracy of the calculational level and modeling done. In both proteins, it was found that the adiabatic electronic state with the largest oscillator strength at the Franck--Condon region was not the one from which fluorescence could occur in the products. A diabatization procedure was used to determine an approximate photoactive state, based on selecting the state with the largest oscillator strength throughout. For LSSmKate1, this led to a rather flat potential energy profile but still did not predict a minimum in the product side. It is suggested that relaxation processes, absent from the model, could bring about such a minimum. LSSmKate2, on the other hand, clearly displays a favorable exoergic process in the photoactive state, and its double-proton transfer can be described as concerted but highly asynchronous, involving a barrier in the transfer of the first proton. In this way, the model provides strong support for the mechanism proposed for LSSmKate2. }, + Author = {Randino, Carlos and Moreno, Miquel and Gelabert, Ricard and Lluch, Jos{\'e} M.}, + Date-Added = {2013-11-21 15:07:22 +0000}, + Date-Modified = {2013-11-21 15:07:31 +0000}, + Doi = {10.1021/jp3104134}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3104134}, + Journal = {J. Phys. Chem. B}, + Number = {49}, + Pages = {14302-14310}, + Title = {Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3104134}} + +@article{Ort10, + Author = {Ortiz-S{\'a}nchez, Juan Manuel and Gelabert, Ricard and Moreno, Miquel and Lluch, Jos{\'e} M. and Anglada, Josep M. and Bofill, Josep M.}, + Date-Added = {2013-11-21 15:04:14 +0000}, + Date-Modified = {2013-11-21 15:04:26 +0000}, + Doi = {10.1002/chem.200903440}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridyls, computer chemistry, conical intersections, photochemistry, proton transfer, reaction mechanisms}, + Number = {22}, + Pages = {6693--6703}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study}, + Url = {http://dx.doi.org/10.1002/chem.200903440}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200903440}} + +@article{Mor13, + Abstract = {A thorough analysis of the single and double proton transfer and the internal rotations of neutral indigo and its dianionic leucoindigo form has been performed for the ground and first singlet excited electronic states using{,} respectively{,} DFT and TDDFT state-of-the-art methods. Our theoretical analysis discloses that the diketo isomer is the most stable one in the ground state of indigo but not in leucoindigo where the dienol minimum is more stable. Single and double proton transfer processes are not energetically favored in the ground electronic state but a single proton transfer gives a more stable tautomer in the excited electronic state of indigo whereas a double proton transfer is energetically favorable in the excited state of leucoindigo. The internal rotations are not thermodynamically allowed except for the keto-enol tautomer where a full rotation of the inter-ring C-C bond leads to another stable keto-enol structure. A preliminary analysis of the plausible conical intersections for both indigo and leucoindigo allows the discussion of the likely deactivation paths that will follow light irradiation. Our results point to a very different photochemistry of the two molecules. For indigo the proton transfer can only take place through tunneling so the main deactivation path would involve a conical intersection accessed directly upon internal rotation of the keto-keto tautomer. For leucoindigo a richer photochemistry is expected as the single and double proton transfer processes are energetically open. The more favorable path involves single proton transfer followed by a trans to cis isomerization and a second proton transfer. This process competes on equal grounds with several non-radiative decays through conical intersections. All these results are in agreement with the experimental facts known to date.}, + Author = {Moreno, Miquel and Ortiz-Sanchez, Juan Manuel and Gelabert, Ricard and Lluch, Jose M.}, + Date-Added = {2013-11-21 15:02:08 +0000}, + Date-Modified = {2013-11-21 15:02:12 +0000}, + Doi = {10.1039/C3CP52763H}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20236-20246}, + Publisher = {The Royal Society of Chemistry}, + Title = {A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms}, + Url = {http://dx.doi.org/10.1039/C3CP52763H}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52763H}} + +@article{Zha13d, + Author = {Zhang, Mingzhen and Yang, Dapeng and Ren, Baiping and Wang, Dandan}, + Date-Added = {2013-11-21 14:44:42 +0000}, + Date-Modified = {2013-11-21 14:44:46 +0000}, + Doi = {10.1007/s10895-013-1195-9}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Excited state; Hydrogen bond; Proton transfer; ESIPT; TDDFT}, + Language = {English}, + Number = {4}, + Owner = {houari-y}, + Pages = {761-766}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing}, + Url = {http://dx.doi.org/10.1007/s10895-013-1195-9}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1195-9}} + +@article{Tri13, + Abstract = { In order to investigate experimentally observed phototautomerization + of gas-phase cytosine, several excited-state tautomerization mechanisms + were characterized at the EOM-CCSD and TDDFT levels. All pathways + that took place exclusively on the S1 surface were found to have + significant barriers that were much higher than the barriers involved + in radiationless decay of cytosine tautomers through conical intersections + back to the ground state; tautomerization in this fashion cannot + compete with radiationless relaxation. However, an alternative possibility + is that the conical intersections that facilitate radiationless decay + could also facilitate tautomerization. Barrierless pathways indicate + that it is energetically possible that bifurcation at the conical + intersections can lead to a subset of the population reaching different + tautomers. This could be an explanation for the observed tautomerization + of keto cytosine after exposure to low-energy UV light. }, + Author = {Triandafillou, Catherine G. and Matsika, Spiridoula}, + Date-Added = {2013-11-21 14:43:48 +0000}, + Date-Modified = {2013-11-21 14:44:20 +0000}, + Doi = {10.1021/jp407758w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp407758w}, + Journal = {J. Phys. Chem. A}, + Note = {10.1021/jp407758w}, + Number = {46}, + Owner = {houari-y}, + Pages = {12165--12174}, + Timestamp = {2013.11.21}, + Title = {Excited-State Tautomerization of Gas-Phase Cytosine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp407758w}} + +@article{Sob99, + Abstract = {Potential-energy profiles along the minimum-energy reaction path for + intramolecular proton transfer in the [small pi][small pi]* excited + state have been calculated for the title compounds. The CASSCF and + CIS electronic-structure methods have been employed for excited-state + geometry optimization. Single-point energy calculations along the + reaction path have been performed using the CASPT2 and TDDFT methods. + The TDDFT method has been tested against accurate CASSCF and CASPT2 + data for malonaldehyde. CASPT2 yields transition energies for photon + absorption and emission which are in excellent agreement with experimental + data (within 0.2 eV). The CASPT2 potential energy functions exhibit{,} + however{,} artifactual kinks (on a scale of a single kcal mol) which + reflect inherent limitations of the CASSCF-based perturbation approach. + TDDFT yields potential-energy functions which are essentially parallel + to the CASPT2 functions and free of artifacts. Transition energies + for absorption and emission are systematically overestimated{,} however{,} + by about 0.5 eV in TDDFT. For all three title compounds{,} a barrierless + [small pi][small pi]* potential-energy function is predicted. The + location of the [small pi][small pi]* minimum varies from near-enol + in salicylic acid to near-keto in 7-hydroxy-1-indanone.}, + Author = {L. Sobolewski, Andrzej and Domcke, Wolfgang}, + Date-Added = {2013-11-21 14:42:28 +0000}, + Date-Modified = {2018-11-19 15:57:01 +0100}, + Doi = {10.1039/A902565K}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3065-3072}, + Publisher = {The Royal Society of Chemistry}, + Title = {Abinitio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde{,} salicylic acid and 7-hydroxy-1-indanone}, + Url = {http://dx.doi.org/10.1039/A902565K}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A902565K}} + +@article{Sek13, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) in salicylideneaniline + (SA) and selected derivatives substituted in the para position of + the anilino group have been investigated by femtosecond time-resolved + photoelectron spectroscopy (TRPES) and time-dependent density functional + theory (TDDFT). SA has a twisted structure at the energetic minimum + of the ground state, but ESIPT is assumed to take place through a + planar structure, although this has not been fully established. The + TRPES studies revealed that the excited-state dynamics within the + S1 band varied significantly with excitation wavelength. At finite + temperatures, the ground state was found to sample a broad range + of torsional angles, from planar to twisted. At lower photon energies + (370 nm), only the planar ground-state molecules were excited, and + the excited-state reaction took place within 50 fs. At higher energies + (350 and 330 nm), predominantly twisted ground-state molecules were + excited: they had to planarize before ESIPT could occur. This process + was found to be slower in methylated SA but did not change significantly + in the brominated and nitrated SAs. These substitution effects on + the decay dynamics can be explained by modifications of the potential + barriers, as predicted by the TDDFT calculations, and support the + mechanism of a twisting motion of the anilino ring prior to ESIPT. + The contribution of another pathway leading to internal conversion + within the enol form was found to be minor at the excitation wavelengths + considered here. }, + Author = {Sekikawa, Taro and Schalk, Oliver and Wu, Guorong and Boguslavskiy, Andrey E. and Stolow, Albert}, + Date-Added = {2013-11-21 14:42:19 +0000}, + Date-Modified = {2013-11-21 14:42:22 +0000}, + Doi = {10.1021/jp4016036}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4016036}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Owner = {houari-y}, + Pages = {2971-2979}, + Timestamp = {2013.11.21}, + Title = {Initial Processes of Proton Transfer in Salicylideneaniline Studied by Time-Resolved Photoelectron Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4016036}} + +@article{Ran11, + Abstract = {The photophysics of N{,}N[prime or minute]-bis(salicylidene)-p-phenylenediamine + (BSP) is analyzed both theoretically and experimentally. The alternative + intramolecular proton-transfer reactions lead to three different + tautomers. We performed DFT and TDDFT calculations to analyze the + topography of the reactions connecting the three tautomers. Deactivation + paths through a Conical Intersection (CI) region are also analyzed + to explain the low fluorescence quantum yield of the phototautomers. + The complex molecular structure of BSP provides a large number of + deactivation paths{,} almost all of them energetically available + following the initial photoexcitation. Femtosecond (fs) time-resolved + emission studies in solution and flash photolysis experiments (nano + to millisecond regime) were performed to get detailed information + on the time domain of the full photocycle. The picture that emerges + by combining theoretical and experimental results shows a very fast + (less than 100 fs) photoinduced single proton transfer process leading + to a phototautomer where a single proton has moved. This species + may deactivate through a low-energy CI leading in about 20 ps to + a rotameric form in the ground state that has a lifetime of several + tens of microseconds in solution. This process competes with another + deactivation path taking place prior to the proton-transfer reaction + which involves a low-energy CI leading to a rotamer of the enol structure. + In the flash photolysis studies{,} the rotamer of the enol structure + was directly identified by the positive transient absorption band + in the 250-260 nm and its lifetime in n-hexane (10 ms) is almost + 3 orders of magnitude longer than the lifetime of the photochrome + (around 40 [small mu ]s). Our findings do not exclude a double proton + transfer reaction in the excited enol form to give a tautomer in + less than 100 fs during the first (impulsive) phase of the reaction + which reverts back to the photoproducts of the simple proton transfer + in 1-3 ps.}, + Author = {Randino, Carlos and Ziolek, Marcin and Gelabert, Ricard and Organero, Juan Angel and Gil, Michal and Moreno, Miquel and Lluch, Jose M. and Douhal, Abderrazzak}, + Date-Added = {2013-11-21 14:41:11 +0000}, + Date-Modified = {2013-11-21 14:41:15 +0000}, + Doi = {10.1039/C1CP21039D}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Owner = {houari-y}, + Pages = {14960-14972}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2013.11.21}, + Title = {Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies}, + Url = {http://dx.doi.org/10.1039/C1CP21039D}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21039D}} + +@article{Pla09, + Abstract = { The excited-state mono- and diproton transfer has been investigated + in the S1 state of [2,2′-bipyridyl]-3,3′-diol using the quantum + mechanical resolution-of-identity second-order approximate coupled-cluster + (RI-CC2) and time-dependent density functional theory (TDDFT) methods. + Static investigation of stationary points and scans of the ππ* + and nÏ€* energy surfaces have been performed. These calculations + show that the concerted diproton transfer in S1 proceeds along a + ridge thus making this process highly unlikely since it will stabilize + toward the unsymmetrical monoproton transfer. A small energy barrier + of about 0.11 eV (RI-CC2 result) between the mono- and diketo structures + is obtained allowing rapid continuation of the proton transfer to + the diketo form. On-the-fly dynamics simulations performed at the + RI-CC2 level confirm this picture. The first proton transfer step + is so fast (7 fs) that it probably cannot be resolved by experimental + techniques. Important participation of the nÏ€* state is predicted. + The present results shed a completely new light on the interpretation + of the experimental results. The simulations clearly show that what + has been experimentally determined as concerted transfer is in fact + a combination of two sequential proton transfers separated by a small + delay below the present experimental resolution. Concerning the second + step of the sequential proton transfer the dynamics calculations + indicate the existence of a highly dynamic system. Both the forward + and reverse reactions of a monoketo/diketo equilibrium were found + within the 300 fs period of the simulation. Environmental effects + will certainly lead to a substantial cooling of the initially hot + molecule and a concomitant decrease in the monoketo/diketo conversion + rates, which will result in the experimentally observed overall time + scale of 10 ps for the second proton transfer step. }, + Author = {Plasser, Felix and Barbatti, Mario and Aquino, Adelia J. A. and Lischka, Hans}, + Date-Added = {2013-11-21 14:40:46 +0000}, + Date-Modified = {2015-03-22 12:42:37 +0000}, + Doi = {10.1021/jp9032172}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9032172}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Owner = {houari-y}, + Pages = {8490-8499}, + Timestamp = {2013.11.21}, + Title = {Excited-State Diproton Transfer in [2,2-Bipyridyl]-3,3-diol: the Mechanism Is Sequential, Not Concerted}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9032172}} + +@article{Pha13, + Abstract = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol + was synthesized from 1-amino-3-(1,3-benzoxazol-2-yl)naphthalen-2-ol. + Photophysical behavior of the synthesized compound was studied using + UV--visible and fluorescence spectroscopy in polar and non-polar + solvents. The synthesized naphthoxazolyl benzoxazole is fluorescent + and very sensitive to the micro-environment. It shows a single absorption + and dual emission in non-polar solvents with large Stokes shift originating + from Excited State Intramolecular Proton Transfer while in polar + solvents only a single short wavelength emission is observed. Experimental + absorption and emission wavelengths are in good agreement with those + predicted using the Time-Dependent Density Functional Theory (TD-DFT) + [B3LYP/6-31G(d)]. The largest wavelength difference between the experimental + and computed absorption maxima was 16 nm (acetonitrile) and 7 nm + (ethyl acetate, THF, and 1,4-dioxane) in the short and long wavelength + regions, respectively. A largest difference of 25 nm was observed + for the short wavelength emission in \{DMF\} and 22 nm for the longer + wavelength emission in chloroform. }, + Author = {Kiran R. Phatangare and Vinod D. Gupta and Abhinav B. Tathe and Vikas S. Padalkar and Vikas S. Patil and Ponnadurai Ramasami and Nagaiyan Sekar}, + Date-Added = {2013-11-21 14:38:55 +0000}, + Date-Modified = {2013-11-21 14:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.11.095}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Benzoxazole}, + Number = {6}, + Owner = {houari-y}, + Pages = {1767 - 1777}, + Timestamp = {2013.11.21}, + Title = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: experimental and \{DFT\} based approach to photophysical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.11.095}} + +@article{Pad13, + Author = {Padalkar, Vikas S. and Ramasami, Ponnadurai and Sekar, Nagaiyan}, + Date-Added = {2013-11-21 14:38:33 +0000}, + Date-Modified = {2013-11-21 14:38:38 +0000}, + Doi = {10.1007/s10895-013-1201-2}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Benzimidazole; ESIPT; Fluorescence; Solvatochromism; DFT; TD DFT}, + Language = {English}, + Number = {5}, + Owner = {houari-y}, + Pages = {839-851}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2'-Hydroxyphenyl) Imidazole Derivatives}, + Url = {http://dx.doi.org/10.1007/s10895-013-1201-2}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1201-2}} + +@article{Min13, + Author = {Noriyuki Minezawa}, + Date-Added = {2013-11-21 14:37:50 +0000}, + Date-Modified = {2013-11-21 14:37:58 +0000}, + Doi = {10.1063/1.4811201}, + Eid = {244101}, + Journal = {J. Chem. Phys.}, + Keywords = {density functional theory; excited states; fluorescence; free energy; organic compounds; SCF calculations; solutions}, + Number = {24}, + Numpages = {8}, + Owner = {houari-y}, + Pages = {244101}, + Publisher = {AIP}, + Timestamp = {2013.11.21}, + Title = {Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method}, + Url = {http://link.aip.org/link/?JCP/138/244101/1}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/138/244101/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811201}} + +@article{Li12c, + Abstract = {The pathways of L-tyrosine isomerization have been investigated by + using density functional theory (DFT) and time-dependent \{DFT\} + (TD-DFT) at 6-311++G(d,p) level in order to understand experimental + observations of isomerization exposed to \{UV\} lights. The calculated + results indicate that the l-tyrosine isomerization may proceed via + two independent photochemical pathways, symmetrical and unsymmetrical. + Because of the high energy barrier of the isomerization in \{S0\} + state, the l-tyrosine must be excited to \{S1\} state by \{UV\} lights + to start the reaction. For symmetrical pathway, the first transition + state of l-tyrosine isomerization, formed by the proton migration + to the carboxyl oxygen, transitions from \{S1\} to \{T1\} and continues + the isomerization reaction until form the d-tyrosine. Meanwhile, + the d-tyrosine transitions from \{T1\} to \{S0\} state accompanying + the release of phosphorescence. There exists two correlative enol + intermediates in symmetrical pathway. For the two proton transfer + steps, the calculated energy barriers are 31.38 and 11.3 kcal/mol + in \{T1\} states, respectively. The unsymmetrical pathway occurs + via one-shift proton transfer in \{S1\} state. Subsequently, the + transition of intermediate from \{S1\} to \{T1\} takes place for + the nearly energy profiles, and it follows the remainder steps as + the symmetrical pathway to complete the isomerization reaction. The + unsymmetrical pathway goes through different intermediates and transition + states from the symmetrical pathway. }, + Author = {Jun Nan Li and Min Pu and De Cai Fang and Min Wei and Jing He and David G. Evans}, + Date-Added = {2013-11-21 14:36:32 +0000}, + Date-Modified = {2013-11-21 14:36:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {l-tyrosine}, + Number = {0}, + Owner = {houari-y}, + Pages = {106 - 111}, + Timestamp = {2013.11.21}, + Title = {Theoretical Study of Two Photochemical Pathways of l-Tyrosine Isomerization}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Volume = {1015}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}} + +@article{Hay13, + Abstract = {An excited-state intramolecular proton transfer (ESIPT) reaction of + 4′-N,N-dimethylamino-3-hydroxyflavone in room temperature ionic + liquid is theoretically investigated using RISM-SCF-SEDD, which is + a hybrid method of molecular liquid theory and ab initio molecular + orbital theory. The photo-excitation and proton-transfer processes + are computed by considering the solvent fluctuation. The calculated + absorption and emission energy are in good agreement with the experiments. + The changes in the dipole moment indicate that the drastic solvation + relaxation is accompanied by the excitation and an ESIPT process, + which is consistent with the remarkable dynamic Stokes shift observed + in the experiments. We calculated the nonequilibrium free-energy + contour as a function of the proton coordinate and the solvation + coordinate. We conclude that although immediately after the excitation + the barrier height of the ESIPT process is relatively small, the + barrier becomes larger as the solvation relaxation to the excited + normal state proceeds. The solvation relaxation process is also investigated + on the basis of microscopic solvation structure obtained by RISM + calculations.}, + Author = {Hayaki, Seigo and Kimura, Yoshifumi and Sato, Hirofumi}, + Date-Added = {2013-11-21 14:34:30 +0000}, + Date-Modified = {2013-11-21 14:34:46 +0000}, + Doi = {10.1021/jp311883f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311883f}, + Journal = {J. Phys. Chem. B}, + Number = {22}, + Pages = {6759-6767}, + Title = {Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311883f}} + +@article{Cui12, + Abstract = { In commonly studied GFP chromophore analogues such as 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (PHBDI), the dominant photoinduced processes are cis--trans isomerization + and subsequent S1 → S0 decay via a conical intersection characterized + by a highly twisted double bond. The recently synthesized 2-hydroxy-substituted + isomer (OHBDI) shows an entirely different photochemical behavior + experimentally, since it mainly undergoes ultrafast intramolecular + excited-state proton transfer, followed by S1 → S0 decay and ground-state + reverse hydrogen transfer. We have chosen 4-(2-hydroxybenzylidene)-1H-imidazol-5(4H)-one + (OHBI) to model the gas-phase photodynamics of such 2-hydroxy-substituted + chromophores. We first use various electronic structure methods (DFT, + TDDFT, CC2, DFT/MRCI, OM2/MRCI) to explore the S0 and S1 potential + energy surfaces of OHBI and to locate the relevant minima, transition + state, and minimum-energy conical intersection. These static calculations + suggest the following decay mechanism: upon photoexcitation to the + S1 state, an ultrafast adiabatic charge-transfer induced excited-state + intramolecular proton transfer (ESIPT) occurs that leads to the S1 + minimum-energy structure. Nearby, there is a S1/S0 minimum-energy + conical intersection that allows for an efficient nonadiabatic S1 + → S0 internal conversion, which is followed by a fast ground-state + reverse hydrogen transfer (GSHT). This mechanism is verified by semiempirical + OM2/MRCI surface-hopping dynamics simulations, in which the successive + ESIPT-GSTH processes are observed, but without cis--trans isomerization + (which is a minor path experimentally with less than 5% yield). These + gas-phase simulations of OHBI give an estimated first-order decay + time of 476 fs for the S1 state, which is larger but of the same + order as the experimental values measured for OHBDI in solution: + 270 fs in CH3CN and 230 fs in CH2Cl2. The differences between the + photoinduced processes of the 2- and 4-hydroxy-substituted chromophores + are attributed to the presence or absence of intramolecular hydrogen + bonding between the two rings. }, + Author = {Cui, Ganglong and Lan, Zhenggang and Thiel, Walter}, + Date-Added = {2013-11-21 14:33:03 +0000}, + Date-Modified = {2013-11-21 14:33:09 +0000}, + Doi = {10.1021/ja208496s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja208496s}, + Journal = {J. Am. Chem. Soc.}, + Number = {3}, + Owner = {houari-y}, + Pages = {1662-1672}, + Timestamp = {2013.11.21}, + Title = {Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja208496s}} + +@article{Aqu09, + Abstract = {The excited-state intramolecular proton transfer (ESIPT) is reviewed + for several benchmark systems [o-hydroxybenzaldehyde (OHBA), salicylic + acid and 2-(2'-hydroxyphenyl)-benzothiazole (HBT)] in order to verify + the applicability of the time-dependent density functional theory + (TDDFT) and the resolution-of-the-identity approximate second-order + coupled cluster (RI-CC2) methods. It was found that these approaches + are very well suited for the description of ESIPT processes. A comparative + investigation of previous and new excited-state dynamics simulations + is performed for HBT, 10-hydroxybenzo[h]quinoline (HBQ), and [2,2'-bipyridyl]-3,3'-diol + (BP(OH)2). The time scale for the ESIPT process in these systems + ranges in the time interval of 30-40 fs for HBT and HBQ and amounts + to about 10 fs for the first proton transfer step in BP(OH)2. The + dynamics simulations also show that the proton transfer in HBT is + strongly supported by skeletal modes and the proton plays a rather + passive role, whereas in HBQ a semi-passive mechanism is found due + to its increased rigidity in comparison to HBT. The special role + of the double proton transfer in BP(OH)2 is discussed as well.}, + Author = {Aquino, A. J. A. and Plasser, F. and Barbatti, M. and Lischka, H.}, + Date-Added = {2013-11-21 14:31:23 +0000}, + Date-Modified = {2018-11-19 17:57:59 +0100}, + Journal = {Croat. Chem. Acta}, + Pages = {105--114}, + Title = {Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations}, + Url = {https://hrcak.srce.hr/38627}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://cat.inist.fr/?aModele=afficheN&cpsidt=22191957}} + +@article{Bar12b, + Author = {Baranov, Mikhail S. and Lukyanov, Konstantin A. and Borissova, Alexandra O. and Shamir, Jordan and Kosenkov, Dmytro and Slipchenko, Lyudmila V. and Tolbert, Laren M. and Yampolsky, Ilia V. and Solntsev, Kyril M.}, + Date-Added = {2013-11-21 14:19:57 +0000}, + Date-Modified = {2013-11-21 14:20:12 +0000}, + Doi = {10.1021/ja3010144}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja3010144}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {6025-6032}, + Title = {Conformationally Locked Chromophores as Models of Excited-State Proton Transfer in Fluorescent Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja3010144}} + +@article{Bre13, + Abstract = {The complex electronic structure and spectroscopic properties of a class of six molecules behaving as near infrared (NIR) fluorescence probes{,} recently experimentally characterized{,} are investigated and rationalized using a computational protocol based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These systems{,} all belonging to the seminaphthofluorone (SNAFR) series{,} are characterized by a controlled direction of annulation and regiochemistry of the ionizable moieties significantly tuning the overall absorption and emission features. Experimentally{,} the overall spectroscopic properties depend both on the pH and on the possible coexistence of different tautomers and regioisomers in solution{,} thus making the quantitative prediction of their absorption and emission features a challenging task for current ab initio approaches{,} due to the need for an accurate description of both ground and excited state potential energy landscapes. The results obtained in the present study illustrate the possibility of using a unique computational protocol to describe complex molecular systems in solution not only for the analysis of their intermingled spectroscopic properties but{,} more interestingly{,} for the design of new compounds for technological (white emitting dyes) and biological (ratiometric probes) applications.}, + Author = {Bremond, Eric and Alberto, Marta E. and Russo, Nino and Ricci, Gino and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-21 13:19:27 +0000}, + Date-Modified = {2013-11-21 13:19:31 +0000}, + Doi = {10.1039/C3CP43784A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10019-10027}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT}, + Url = {http://dx.doi.org/10.1039/C3CP43784A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43784A}} + +@article{Hou13b, + Abstract = {Abstract The excited state acid dissociation constants ( pK a ∗ ) of a panel of five coumarins have been studied using several PCM--TD-DFT protocols including both vibrational and state-specific (SS) effects. The pK a ∗ have been calculated using the excited state thermodynamical cycle and the F{\"o}rster cycle. For this set of compounds the addition of explicit water molecules does not improve the computed acidity constants computed with the thermodynamical cycle. However, the addition of explicit water molecules to the \{PCM\} model apparently improves the quality of the optical spectra and hence the F{\"o}rster estimates. State specific effects do not bring significant improvements in this case. }, + Author = {Ym{\`e}ne Houari and Denis Jacquemin and Ad{\`e}le D. Laurent}, + Date-Added = {2013-11-21 13:19:07 +0000}, + Date-Modified = {2015-03-18 13:54:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {218--221}, + Title = {TD-DFT study of the for coumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Volume = {583}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}} + +@article{Hou13, + Abstract = {Photoacids have a stronger propensity to give protons in their excited state than in their ground state which is a key feature for developing new material properties. Experimentally the determination of the excited state dissociation constants remains challenging as the lifetime of the photoacid{,} in its excited state{,} is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e.g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit solvent have been compared and we highlight that the SS-TD-DFT formalism provides figures in good agreement with experimental data once the eq limit is combined with the Born-Haber cycle or when the neq is used with the Foster cycle using absorption rather than emission transition energies.}, + Author = {Houari, Ymene and Jacquemin, Denis and Laurent, Adele D.}, + Date-Added = {2013-11-21 13:15:13 +0000}, + Date-Modified = {2013-11-21 13:15:16 +0000}, + Doi = {10.1039/C3CP50791B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {11875-11882}, + Publisher = {The Royal Society of Chemistry}, + Title = {Methodological keys for accurate simulations}, + Url = {http://dx.doi.org/10.1039/C3CP50791B}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50791B}} + +@article{Bor19, + Author = {Born, M.}, + Date-Added = {2013-11-21 13:12:00 +0000}, + Date-Modified = {2013-11-21 13:12:00 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {13--24}, + Volume = {21}, + Year = {1919}} + +@article{Hab19, + Author = {Haber, F.}, + Date-Added = {2013-11-21 13:11:17 +0000}, + Date-Modified = {2013-11-21 13:12:29 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {750--768}, + Volume = {21}, + Year = {1919}} + +@article{Hen04, + Abstract = {To develop a zinc(II)-selective emission ratiometric probe suitable for biological applications, we explored the cation-induced inhibition of excited-state intramolecular proton transfer (ESIPT) with a series of 2-(2′-benzenesulfonamidophenyl)benzimidazole derivatives. In the absence of ZnII at neutral pH, the fluorophores undergo ESIPT to yield a highly Stokes' shifted emission from the proton-transfer tautomer. Coordination of ZnII inhibits the ESIPT process and yields a significant hypsochromic shift of the fluorescence emission maximum. Whereas the paramagnetic metal cations CuII, FeII, NiII, CoII, and MnII result in fluorescence quenching, the emission response is not altered by millimolar concentrations of CaII or MgII, rendering the sensors selective for ZnII among all biologically important metal cations. Due to the modular architecture of the fluorophore, the ZnII binding affinity can be readily tuned by implementing simple structural modifications. The synthesized probes are suitable to gauge free ZnII concentrations in the micromolar to picomolar range under physiological conditions.}, + Author = {Henary, Maged M. and Wu, Yonggang and Fahrni, Christoph J.}, + Date-Added = {2013-11-21 12:56:58 +0000}, + Date-Modified = {2016-10-08 17:30:53 +0000}, + Doi = {10.1002/chem.200305299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, ligand design, proton transfer, sensors , zinc}, + Number = {12}, + Pages = {3015--3025}, + Publisher = {WILEY-VCH Verlag}, + Title = {Zinc(II)-Selective Ratiometric Fluorescent Sensors Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/chem.200305299}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305299}} + +@book{Han10, + Author = {Han, K. L. and Zhao, G. J.}, + Date-Added = {2013-11-21 12:55:08 +0000}, + Date-Modified = {2013-11-21 12:56:07 +0000}, + Publisher = {Wiley-VCH}, + Title = {Hydrogen Bonding and Transfer in the Excited State}, + Year = {2011}} + +@article{Wu11, + Abstract = {During the past decade{,} fluorescent chemosensors have become an important research field of supramolecular chemistry and have attracted great attention because of their simplicity{,} high selectivity and sensitivity in fluorescent assays. In the design of new fluorescent chemosensors{,} exploration of new sensing mechanisms between recognition and signal reporting units is of continuing interest. Based on different photophysical processes{,} conventional sensing mechanisms including photo-induced electron transfer (PET){,} intramolecular charge transfer (ICT){,} metal-ligand charge transfer (MLCT){,} twisted intramolecular charge transfer (TICT){,} electronic energy transfer (EET){,} fluorescence resonance energy transfer (FRET){,} and excimer/exciplex formation have been investigated and reviewed extensively in the literature. This tutorial review will mainly focus on new fluorescent sensing mechanisms that have emerged in the past five years{,} such as aggregation-induced emission (AIE) and C[double bond{,} length as m-dash]N isomerization{,} which can be ascribed to fluorescence changes via conformational restriction. In addition{,} excited-state intramolecular proton transfer (ESIPT) has not been well reviewed yet{,} although a number of chemosensors based on the ESIPT mechanism have been reported. Thus{,} ESIPT-based chemosensors have been also summarized in this review.}, + Author = {Wu, Jiasheng and Liu, Weimin and Ge, Jiechao and Zhang, Hongyan and Wang, Pengfei}, + Date-Added = {2013-11-21 12:51:34 +0000}, + Date-Modified = {2013-11-21 12:51:39 +0000}, + Doi = {10.1039/C0CS00224K}, + Issue = {7}, + Journal = {Chem. Soc. Rev.}, + Pages = {3483-3495}, + Publisher = {The Royal Society of Chemistry}, + Title = {New sensing mechanisms for design of fluorescent chemosensors emerging in recent years}, + Url = {http://dx.doi.org/10.1039/C0CS00224K}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CS00224K}} + +@article{Tan13b, + Abstract = {A new fluorescent 2-(2[prime or minute]-aminophenyl)benzimidazole derivatized sensor BMD was designed and synthesized. In CH3CN/H2O (2 : 8{,} v/v{,} HEPES 10 mM{,} pH 7.4) solution{,} sensor BMD displays two emission bands and exhibits a highly selective and ratiometric response to Zn2+ ions with a distinctly longer-wavelength emission blue shifted through the inhibition of the excited-state intramolecular proton transfer (ESIPT) process. BMD can clearly discriminate Zn2+ from Cd2+ and other metal ions. Moreover{,} the in situ generated BMD-Zn2+ solution exhibits a highly selective and ratiometric response to S2- among various anions and thiol-containing amino acids via Zn2+ displacement approach{,} which results in a revival of the ESIPT phenomenon of free BMD. These results demonstrate that BMD can serve as a ratiometric sensor for sequential recognition of Zn2+ and S2- in aqueous solution through inhibition and turn-on of ESIPT process.}, + Author = {Tang, Lijun and Cai, Mingjun and Zhou, Pei and Zhao, Jia and Zhong, Keli and Hou, Shuhua and Bian, Yanjiang}, + Date-Added = {2013-11-21 12:50:59 +0000}, + Date-Modified = {2013-11-21 12:51:07 +0000}, + Doi = {10.1039/C3RA42931H}, + Issue = {37}, + Journal = {RSC Adv.}, + Pages = {16802-16809}, + Publisher = {The Royal Society of Chemistry}, + Title = {A highly selective and ratiometric fluorescent sensor for relay recognition of zinc(ii) and sulfide ions based on modulation of excited-state intramolecular proton transfer}, + Url = {http://dx.doi.org/10.1039/C3RA42931H}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42931H}} + +@article{Wu07, + Abstract = { Condensation of 2-(2`-aminophenyl)benzoxazole with p-toluenesulfonyl chloride and phenyl isocyanate yields two new anion sensors (TABO and PUBO), which can undergo excited-state intramolecular proton transfer (ESIPT) upon excitation. For the acid receptor TABO, the ESIPT process can be readily disturbed by basic anions such as F-, CH3COO-, and H2PO4- by deprotonating the sulfonamide unit, whereas in the case of PUBO, a good hydrogen-bonding donor, the ESIPT process is inhibited either by the fluoride-induced deprotonation of the urea unit or by the formation of a strong CH3COO---urea intermolecular hydrogen bond complex, and these two types of inhibition mechanisms consequently result in different ratiometric responses. But other anions with less hydrogen-bonding acceptor abilities cannot inhibit the ESIPT. Interestingly, the different inhibition abilities of F-, CH3COO-, and H2PO4- produce different spectral behaviors in PUBO, so this new sensor successfully distinguishes the subtle difference in these three anionic substrates of similar basicity and surface charge density. }, + Author = {Wu, Yunkou and Peng, Xiaojun and Fan, Jiangli and Gao, Shang and Tian, Maozhong and Zhao, Jianzhang and Sun, Shiguo}, + Date-Added = {2013-11-21 12:50:16 +0000}, + Date-Modified = {2013-11-21 12:50:28 +0000}, + Doi = {10.1021/jo061634c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo061634c}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {62-70}, + Title = {Fluorescence Sensing of Anions Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo061634c}} + +@unpublished{zzz-hyb-1, + Date-Added = {2013-11-20 08:06:52 +0000}, + Date-Modified = {2013-11-20 08:06:52 +0000}, + Note = {In Fig. \ref{Fig-1} and in the following, letters are used to describe the closed ({\bfseries{C}}) or open ({\bfseries{O}}) states of the dithienylethene ({\bfseries{D}}) and napthopyran ({\bfseries{N}}) groups.}} + +@article{Zak13, + Author = {Anna Zakrzewska and Robert Zalesny and Erkki Kolehmainen and Borys Osmialowski and Beata Jedrzejewska and Hans Agren and Marek Pietrzak}, + Date-Added = {2013-11-20 08:05:07 +0000}, + Date-Modified = {2014-11-07 09:18:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {957-965}, + Title = {Substituent Effects on the Photophysical Properties of Fluorescent 2-Benzoylmethylenequinoline Difluoroboranes: A Combined Experimental and Quantum Chemical Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}} + +@article{Wan13b, + Abstract = {The steady-state{,} UV-vis electronic absorption and fluorescence emission properties of a large set of 3-aryl and 3{,}5-diaryl substituted difluoroboron dipyrromethene dyes obtained via direct{,} palladium-catalyzed C-H (het)arylation of the BODIPY core are reported. The spectra display the narrow absorption and fluorescence emission bands and the generally quite small Stokes shifts characteristic of classic difluoroboron dipyrrins. As a function of the solvent{,} the spectral maxima are located within a very narrow wavelength range and are slightly red-shifted with increasing solvent polarizability{,} which is shown to be the crucial parameter influencing the wavelength position of the maxima. The extended [small pi]-conjugation in the 3{,}5-diaryl products always leads to bathochromically shifted absorption and emission spectra compared to those of the 3-aryl analogues. The derivative with a 3-mesityl substituent has blue-shifted spectra in comparison to its 3-phenyl substituted analogue{,} reflecting the diminished [small pi]-conjugation in the former due to steric strain. The nature of the meso-aryl has only a small effect on the spectral positions but affects the fluorescence quantum yield [capital Phi]. The majority of the dyes have high [capital Phi] (>0.85){,} except the compounds with meso-phenyl and meso-(p-nitrophenyl) substituents. Quantum-chemical calculations were performed to evaluate the differences in spectroscopic properties upon substitution of the BODIPY core and to compare them with the corresponding experimental results.}, + Author = {Wang, Lina and Verbelen, Bram and Tonnele, Claire and Beljonne, David and Lazzaroni, Roberto and Leen, Volker and Dehaen, Wim and Boens, Noel}, + Date-Added = {2013-11-19 15:25:43 +0000}, + Date-Modified = {2013-12-17 14:04:16 +0000}, + Doi = {10.1039/C3PP25385F}, + Issue = {5}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {835--847}, + Publisher = {The Royal Society of Chemistry}, + Title = {UV-vis spectroscopy of the coupling products of the palladium-catalyzed C-H arylation of the BODIPY core}, + Url = {http://dx.doi.org/10.1039/C3PP25385F}, + Volume = {12}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3PP25385F}} + +@article{Leo12, + Abstract = { Cu(I) catalyzed azide--alkyne cycloaddition (CuAAC) reactivity was successfully employed to synthesize three donor--acceptor energy transfer (EnT) arrays that contain one (Dyad), three (Tetrad) and four (Pentad) 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) donors connected to a Zn-tetraphenylporphyrin acceptor via 1,2,3-triazole linkages. The photophysical properties of the three arrays, along with individual donor and acceptor chromophores, were investigated by UV--vis absorption and emission spectroscopy, fluorescence lifetimes, and density functional theory (DFT) electronic structure modeling. Comparison of the UV--vis absorption spectra and frontier molecular orbitals from DFT calculations of the three arrays with ZnTPP, ZnTTrzlP, and Trzl-BODIPY shows that the electronic structure of the chromophores is essentially unperturbed by the 1,2,3-triazole linkage. Time-dependent DFT (TDDFT) calculations on the Dyad reproduce the absorption spectra in THF and show no evidence of excited state mixing of the donor and acceptor. The BODIPY singlet excited state emission is significantly quenched in all three arrays, consistent with EnT to the porphyrin core, with efficiencies of 95.8, 97.5, and 97.2% for the Dyad, Tetrad, and Pentad, respectively. Fluorescence excitation spectra of the three arrays, measured at the porphyrin emission, mirror the absorption profile of both the porphyrin and BODIPY chromophores and are consistent with the F{\"o}rster resonance energy transfer (FRET) mechanism. Applying F{\"o}rster theory to the spectroscopic data of the chromophores gives EnT efficiency estimates that are in close agreement with experimental values, suggesting that the through-space mechanism plays a dominant role in the three arrays. }, + Author = {Leonardi, Matthew J. and Topka, Michael R. and Dinolfo, Peter H.}, + Date-Added = {2013-11-19 15:24:33 +0000}, + Date-Modified = {2013-11-19 15:24:41 +0000}, + Doi = {10.1021/ic301170a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301170a}, + Journal = {Inorg. Chem.}, + Number = {24}, + Pages = {13114-13122}, + Title = {Efficient F{\"o}rster Resonance Energy Transfer in 1,2,3-Triazole Linked BODIPY-Zn(II) Meso-tetraphenylporphyrin Donor--Acceptor Arrays}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301170a}} + +@article{Li13, + Abstract = {Three novel boron dipyrromethene (BODIPY) derivatives containing tetraphenylethene (TPE) with emissions ranging from orange to red were synthesized and characterized. Spectroscopic properties of the dyes in various solvents and in the solid state have been investigated. They all exhibit high fluorescence intensity in solution and moderate fluorescence in the solid state{,} due to inhibiting intermolecular [small pi]-[small pi] stacking resulting from tetraphenylethene substituents. Cyclic voltammetry and time-dependent density functional theory (TD-DFT) calculations were carried out to explore the electronic coupling between the tetraphenylethene group and the BODIPY unit{,} giving consistent results with photophysical measurements.}, + Author = {Li, Zhensheng and Chen, Yong and Lv, Xiaojun and Fu, Wen-Fu}, + Date-Added = {2013-11-19 15:22:06 +0000}, + Date-Modified = {2013-11-19 15:22:10 +0000}, + Doi = {10.1039/C3NJ00703K}, + Issue = {11}, + Journal = {New J. Chem.}, + Pages = {3755-3761}, + Publisher = {The Royal Society of Chemistry}, + Title = {A tetraphenylethene-decorated BODIPY monomer/dimer with intense fluorescence in various matrices}, + Url = {http://dx.doi.org/10.1039/C3NJ00703K}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ00703K}} + +@article{Gai13, + Author = {Gai, L. and Mack, J. and Liu, H. and Xu, Z. and Lu, H. and Li, Z.}, + Date-Added = {2013-11-19 15:19:17 +0000}, + Date-Modified = {2013-11-19 15:20:01 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.02.106}, + Issn = {0925-4005}, + Journal = {Sens. Actua. B}, + Number = {0}, + Pages = {1--6}, + Title = {A \{BODIPY\} fluorescent probe with selective response for hypochlorous acid and its application in cell imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Volume = {182}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.02.106}} + +@article{Liu13, + Author = {Liu, Xiaogang and Xu, Zhaochao and Cole, Jacqueline M.}, + Date-Added = {2013-11-19 15:17:16 +0000}, + Date-Modified = {2013-11-19 15:17:29 +0000}, + Doi = {10.1021/jp404170w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp404170w}, + Journal = {J. Phys. Chem. C}, + Number = {32}, + Pages = {16584-16595}, + Title = {Molecular Design of UV--vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp404170w}} + +@article{Bom09, + Abstract = { The effects of replacing a single polypyridyl ligand with an analogous anionic cyclometalating ligand were investigated for a set of three structurally related series of Ru(II) compounds formulated as [Ru(bpy)2(L)]z, [Ru(tpy)(L)]z, and [Ru(tpy)(L)Cl]z, where z = 0, +1, or +2, and L = polypyridyl (e.g., bpy = 2,2′-bipyridine, tpy = 2,2′:6′,2′′-terpyridine) or cyclometalating ligand (e.g., deprotonated forms of 2-phenylpyridine or 3--(2--pyridinyl)-benzoic acid). Each of the complexes were synthesized and characterized by 1H NMR spectroscopy, electrospray ionization mass spectrometry (ESI-MS), and/or elemental analyses (EA). Cyclic voltammetry reveals that cyclometalation causes a shift of the first oxidation and reduction potentials by --0.5 to --0.8 V and --0.2 to --0.4 V, respectively, relative to their polypyridyl congeners. These disparate shifts have the effect of inducing a bathochromic shift of the lowest-energy absorption bands by as much as 90 nm. With the aid of time-dependent density functional theory (DFT), the lowest-energy bands (λmax = 500--575 nm) were assigned as predominantly metal-to-ligand charge-transfer (MLCT) transitions from Ru to the polypyridyl ligands, while Ru→C∧NNÌ‚ (or C∧N∧N or N∧C∧N) transitions are found within the absorption bands centered at ca. 400 nm. The properties of a series of compounds furnished with carboxylic acid anchoring groups at various positions are also examined for applications involving the sensitization of metal-oxide semiconductors. It is determined that the thermodynamic potentials of many of these compounds are appropriate for conventional photoelectrochemical cells (e.g., dye-sensitized solar cells) that utilize a titania electrode and iodide-based electrolyte. }, + Author = {Bomben, Paolo G. and Robson, Kiyoshi C. D. and Sedach, Pavel A. and Berlinguette, Curtis P.}, + Date-Added = {2013-11-18 14:18:01 +0000}, + Date-Modified = {2013-11-18 14:18:09 +0000}, + Doi = {10.1021/ic900653q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic900653q}, + Journal = {Inorg. Chem.}, + Note = {PMID: 19775163}, + Number = {20}, + Pages = {9631-9643}, + Title = {On the Viability of Cyclometalated Ru(II) Complexes for Light-Harvesting Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic900653q}} + +@article{Ang07, + Abstract = { We performed fully first principles quantum mechanical calculations of the ground- and excited-state properties of the [cis-(NCS)2-Ru(II)-bis(2,2`-bipyridine-4,4`-dicarboxylate)] dye, N719, adsorbed onto a model TiO2 nanoparticle. Our study confirms an indirect electron injection mechanism for Ru(II) dyes on TiO2 and indicates a remarkable effect of dye protonation on the electronic properties of N719-sensitized TiO2 nanoparticles. We find that two different electron injection mechanisms (adiabatic and nonadiabatic) may be present in DSSCs employing dyes carrying a different number of protons. Despite such differences, the absorption spectra corresponding to strongly and weakly coupled dye/TiO2 excited states are remarkably similar, so that a discrimination of the two electron injection regimes does not appear to be feasible based on inspection of the absorption spectra. }, + Author = {De Angelis, Filippo and Fantacci, Simona and Selloni, Annabella and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-18 14:17:23 +0000}, + Date-Modified = {2013-11-18 14:17:34 +0000}, + Doi = {10.1021/ja076293e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076293e}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 17960934}, + Number = {46}, + Pages = {14156-14157}, + Title = {Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles:  The Role of Sensitizer Protonation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076293e}} + +@article{Dun07, + Abstract = { Abstract This review describes recent research into the properties of the chromophore-TiO2 interface that forms the basis for photoinduced charge separation in dye-sensitized semiconductor solar cells. It focuses particularly on an atomistic picture of the electron-injection dynamics. The interface offers an excellent case study, pertinent as well to a variety of other photovoltaic systems, photo- and electrochemistry, molecular electronics, analytical detection, photography, and quantum confinement devices. The differences between chemists' and physicists' models for describing molecules and bulk materials, respectively, create challenges for the characterization of interfaces that include both of these components. We give an overall picture of the interface by starting with a description of the properties of the chromophores and semiconductor separately, and then by discussing the coupled system, including the chromophore-semiconductor binding, electronic structure, and electron-injection dynamics. Explicit time-dependent modeling is particularly valuable for an understanding of the ultrafast electron injection because it shows a variety of individual injection events with well-defined dynamical features that cannot be made apparent by an average reaction-rate description. }, + Author = {Duncan, Walter R. and Prezhdo, Oleg V.}, + Date-Added = {2013-11-18 14:15:45 +0000}, + Date-Modified = {2018-06-14 10:21:49 +0000}, + Doi = {10.1146/annurev.physchem.58.052306.144054}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.58.052306.144054}, + Journal = {Ann. Rev. Phys. Chem.}, + Number = {1}, + Pages = {143-184}, + Title = {Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Volume = {58}, + Year = {2007}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.58.052306.144054}} + +@article{Per05b, + Abstract = { Structural and electronic properties of a small anatase TiO2 nanocrystal sensitized by the ruthenium dye N3 (Ru(4,4`-dicarboxy-2,2`-bipyridine)2(NCS)2) have been investigated using density functional theory (DFT) with support from Hartree--Fock (HF) and time dependent DFT (TD-DFT) calculations. Significant structural adjustments of both the dye and the nanocrystal are predicted to be induced by the strain imposed by the simultaneous formation of multiple dye--surface bonds. Electronic properties of the combined dye--nanocrystal system have also been calculated, including information about interfacial orbital mixing and the lowest excited singlet states. Ultrafast photoinduced electron transfer processes across the dye--nanoparticle interface in dye-sensitized solar cells are finally discussed in view of estimated electronic coupling strengths. The calculations predict injection times on the order of 10 fs for MLCT excitations to the ligand Ï€* levels that interact most strongly with the TiO2 conduction band, and an order of magnitude increase in the injection times for excitations to dye levels with poor spatial or energetic overlaps with the substrate conduction band. }, + Author = {Persson, Petter and Lundqvist, Maria J.}, + Date-Added = {2013-11-18 14:14:51 +0000}, + Date-Modified = {2013-11-18 14:15:07 +0000}, + Doi = {10.1021/jp050513y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp050513y}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {11918-11924}, + Title = {Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp050513y}} + +@book{Sho02, + Address = {Hampshire, UK}, + Author = {Shore, J. and Patterson, D. and Hallas, G.}, + Date-Added = {2013-11-18 10:34:12 +0000}, + Date-Modified = {2013-11-18 10:36:13 +0000}, + Edition = {2}, + Publisher = {Society of Dyers and Colourists}, + Title = {Colorants and auxiliaries}, + Year = {2002}} + +@article{Nor10, + Abstract = { Thiophene-containing Pechmann dyes (unsaturated exo-5,5-dilactones) were easily prepared by Cu-catalyzed dehydration of the corresponding β-aroylacrylic acids. Introduction of long alkyl chains greatly enhances solubility. Isomerization of an alkyl-substituted thiophene Pechmann dye (TPD) gave the corresponding endo-6,6-dilactone. The redox and electronic properties of these new dyes were investigated by CV, UV/vis, and fluorescence spectroscopy and DFT and TD-DFT computations. Strong absorption and emission in the visible region were recorded. }, + Author = {Norsten, Tyler B. and Kantchev, Eric Assen B. and Sullivan, Michael B.}, + Date-Added = {2013-11-17 14:26:04 +0000}, + Date-Modified = {2013-11-17 14:26:19 +0000}, + Doi = {10.1021/ol1019772}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol1019772}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4816-4819}, + Title = {Thiophene-Containing Pechmann Dye Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol1019772}} + +@article{Zha13b, + Abstract = {The photon to current conversion efficiency of dye-sensitized solar cells (DSCs) can be significantly affected by dye sensitizers. The design of novel dye sensitizers with good performance in \{DSCs\} depend on the dye's information about electronic structures and optical properties. Here, the geometries, electronic structures, as well as the dipole moments and polarizabilities of organic dye sensitizers \{C343\} and 20 kinds of \{NKX\} derivatives were calculated using density functional theory (DFT), and the computations of the time dependent \{DFT\} with different functionals were performed to explore the electronic absorption properties. Based upon the calculated results and the reported experimental work, we analyzed the role of different conjugate bridges, chromophores, and electron acceptor groups in tuning the geometries, electronic structures, optical properties of dye sensitizers, and the effects on the parameters of \{DSCs\} were also investigated. }, + Author = {Cai-Rong Zhang and Li Liu and Zi-Jiang Liu and Yu-Lin Shen and Yi-Tong Sun and You-Zhi Wu and Yu-Hong Chen and Li-Hua Yuan and Wei Wang and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:43:33 +0000}, + Date-Modified = {2013-11-17 13:43:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Dye sensitized solar cells}, + Number = {0}, + Pages = {419 - 429}, + Title = {Electronic structures and optical properties of organic dye sensitizer \{NKX\} derivatives for solar cells: A theoretical approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Volume = {38}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}} + +@article{Zha13, + Abstract = {Abstract The geometries, electronic structures, and absorption properties of three heteroleptic ruthenium complexes for dye-sensitized solar cells (DSCs), including Ru(L)(L1)(NCS)2 [L = 4,4′-dicarboxylic acid-2,2′-bipyridine, Ru-T1: L1 = (E)-2-(4′- methyl-2,2′-bipyridin-4-yl)-3-(thiophen-2-yl)acrylonitrile, Ru-T2: L2 = (E)-3-(5′- hexyl-2,2′-bithiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl)acrylonitrile, and Ru-T3: L3 = (E)-3-(5″-hexyl-2,2′:5′, 2″-terthiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl) acrylonitrile)], were investigated by using density functional theory (DFT) and time dependent DFT. The absorption of Ru-T1 in visible region mixed the character of metal-to-ligand charge transfer (MLCT) and ligand-to-ligand charge transfer (LLCT), while the absorption of Ru-T2 and Ru-T3 mixed MLCT, LLCT, and local excitation. Through the introduction of the 3-(5-hexyloligothiophen-5-yl) acrylonitrile group extended the conjugation length of the bipyridine donor ligand of Ru-complexes, the overlap between the ground state and excited states were enhanced, and their molar absorption coefficients were improved. However, the smaller shorter-circuit current densities of Ru-T2 and Ru-T3 were resulted from the excited states with the character of not-effective charge transfer. The 11 kinds of Ru-complexes were designed by removing \{CN\} group, substituting of \{COOH\} with cyanoacetic acid, and increasing thiophene units. The analysis of excited states and oxidation potential suggest that several designed dyes may have good performance in DSCs. }, + Author = {Cai-Rong Zhang and Li-Heng Han and Jian-Wu Zhe and Neng-Zhi Jin and Dao-Bin Wang and Xuan Wang and You-Zhi Wu and Yu-Hong Chen and Zi-Jiang Liu and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:36:23 +0000}, + Date-Modified = {2013-11-17 13:36:33 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {99 - 108}, + Title = {Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Volume = {1017}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}} + +@article{Tei09, + Author = {Abbas Teimouri and Alireza Najafi Chermahini and Keivan Taban and Hossein A. Dabbagh}, + Date-Added = {2013-11-17 13:13:59 +0000}, + Date-Modified = {2019-07-15 14:11:56 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2008.10.006}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {\{CIS\}}, + Number = {2}, + Pages = {369--377}, + Title = {Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Volume = {72}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2008.10.006}} + +@article{Kra09, + Author = {Krawczyk, P. and Kaczmarek, A. and Zale{\'s}ny, R. and Matczyszyn, K. and Bartkowiak, W. and Zi{\'o}{\l}kowski, M. and Cysewski, P.}, + Date-Added = {2013-11-17 13:11:04 +0000}, + Date-Modified = {2013-11-17 13:11:04 +0000}, + Doi = {10.1007/s00894-008-0436-3}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {Photoswitching; Density functional theory; CAM-B3LYP functional; Azobenzenes; Electronic excited states; Charge-transfer excitations}, + Language = {English}, + Number = {6}, + Pages = {581-590}, + Publisher = {Springer-Verlag}, + Title = {Linear and nonlinear optical properties of azobenzene derivatives}, + Url = {http://dx.doi.org/10.1007/s00894-008-0436-3}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-008-0436-3}} + +@article{Ama09b, + Abstract = { The absorption and emission properties of the two components of the yellow color extracted from weld (Reseda luteola L.), apigenin and luteolin, have been extensively investigated by means of DFT and TDDFT calculations. Our calculations reproduce the absorption spectra of both flavonoids in good agreement with the experimental data and allow us to assign the transitions giving rise to the main spectral features. For apigenin, we have also computed the electronic spectrum of the monodeprotonated species, providing a rationale for the red-shift of the experimental spectrum with increasing pH. The fluorescence emission of both apigenin and luteolin has then been investigated. Excited-state TDDFT geometry optimizations have highlighted an excited-state intramolecular proton transfer (ESIPT) from the 5-hydroxyl to the 4-carbonyl oxygen of the substituted benzopyrone moiety. By computing the potential energy curves at the ground and excited states as a function of an approximate proton transfer coordinate for apigenin, we have been able to trace an ESIPT pathway and thus explain the double emission observed experimentally. }, + Author = {Amat, Anna and Clementi, Catia and De Angelis, Filippo and Sgamellotti, Antonio and Fantacci, Simona}, + Date-Added = {2013-11-16 17:11:22 +0000}, + Date-Modified = {2013-11-16 17:11:37 +0000}, + Doi = {10.1021/jp9052538}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9052538}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19722543}, + Number = {52}, + Pages = {15118-15126}, + Title = {Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9052538}} + +@article{Nem07, + Abstract = { A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV--vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree--Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO) → eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV--vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n → Ï€* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n → Ï€* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n → Ï€* transition in the Q0-2 spectral envelope explains the long-time controversy between the experimentally observed low-intensity transition in the Q0-2 region and previous semiempirical and TDDFT calculations, which were unable to predict any electronic transitions in this area. To prove the conceptual possibility of the presence of several degenerate 1Eu states in the B-band region of PcZn, room-temperature UV--vis and MCD spectra of zinc tetra-tert-butylphthalocyanine (PctZn) in non-coordinating solvents were recorded and analyzed using band deconvolution analysis. It was found that the B-band region of the UV--vis and MCD spectra of PctZn can be easily deconvoluted using six MCD Faraday A-terms and two MCD Faraday B-terms with energies close to those predicted by TDDFT calculations for 1Eu and 1A2u excited states, respectively. Such a good agreement between theory and experiment clearly indicates the possibility of employing a TDDFT approach for the accurate prediction of vertical excitation energies in phthalocyanines within a large energy range. }, + Author = {Nemykin, Victor N. and Hadt, Ryan G. and Belosludov, Rodion V. and Mizuseki, Hiroshi and Kawazoe, Yoshiyuki}, + Date-Added = {2013-11-16 14:05:12 +0000}, + Date-Modified = {2013-11-16 14:05:22 +0000}, + Doi = {10.1021/jp0759731}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0759731}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 18004829}, + Number = {50}, + Pages = {12901-12913}, + Title = {Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods:  Can Modern Computational Chemistry Methods Explain Experimental Controversies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0759731}} + +@article{Tez10, + Author = {Habibe Tezcan and Nesrin Tokay}, + Date-Added = {2013-11-16 13:40:09 +0000}, + Date-Modified = {2019-07-15 14:10:23 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2009.09.034}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Time-dependent density-functional theory}, + Number = {1}, + Pages = {54-60}, + Title = {Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2009.09.034}} + +@article{Tsi12, + Author = {Michael B. Tsinberg and Stephanie Y. Lew and Jonathan D. Gough}, + Date-Added = {2013-11-16 13:12:16 +0000}, + Date-Modified = {2013-11-16 13:12:27 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Photochromism}, + Number = {8}, + Pages = {1929 - 1934}, + Title = {Analysis of indolylfulgide spectral properties using time dependent density functional theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Volume = {132}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}} + +@article{Cra11, + Abstract = { Pyrene derivatives substituted at the 2- and 2,7-positions are shown to display a set of photophysical properties different from those of derivatives substituted at the 1-position. It was found that, in the 2- and 2,7-derivatives, there was little influence on the S2 ↠S0 excitation, which is described as ``pyrene-like'', and a strong influence on the S1 ↠S0 excitation, which is described as ``substituent-influenced''. In contrast, the 1-substituted derivatives display a strong influence on both the S1 ↠S0 and the S2 ↠S0 excitations. These observations are rationalized by considering the nature of the orbitals involved in the transitions. The existence of a nodal plane passing through the 2- and 7-positions, perpendicular to the molecular plane in the HOMO and LUMO of pyrene, largely accounts for the different behavior of derivatives substituted at the 2- and 2,7-positions. Herein, we report the photophysical properties of a series of 2-R-pyrenes {R = C3H6CO2H (1), Bpin (2; pin = OCMe2CMe2O), OC3H6CO2H (3), O(CH2)12Br (4), C≡CPh (5), C6H4-4-CO2Me (6), C6H4-4-B(Mes)2 (7), B(Mes)2 (8)} and 2,7-R2-pyrenes {R = Bpin (9), OH (10), C≡C(TMS) (11), C≡CPh (12), C≡C-C6H4-4-B(Mes)2 (13), C≡C-C6H4-4-NMe2 (14), C6H4-4-CO2C8H17 (15), N(Ph)-C6H4-4-OMe (16)} whose syntheses are reported elsewhere. Furthermore, we compare their properties to those of several related 1-R-pyrene derivatives {R = C3H6CO2H (17), Bpin (18), C≡CPh (19), C6H4-4-B(Mes)2 (20), B(Mes)2 (21)}. For all derivatives, modest (0.19) to high (0.93) fluorescence quantum yields were observed. For the 2- and 2,7-derivatives, fluorescence lifetimes exceeding 16 ns were measured, with most being ca. 50--80 ns. The 4-(pyren-2-yl)butyric acid derivative (1) has a long fluorescence lifetime of 622 ns, significantly longer than that of the commercially available 4-(pyren-1-yl)butyric acid (17). In addition to measurements of absorption and emission spectra and fluorescence quantum yields and lifetimes, time-dependent density functional theory calculations using the B3LYP and CAM-B3LYP functionals were also performed. A comparison of experimental and theoretically calculated wavelengths shows that both functionals were able to reproduce the trend in wavelengths observed experimentally. }, + Author = {Crawford, Andrew G. and Dwyer, Austin D. and Liu, Zhiqiang and Steffen, Andreas and Beeby, Andrew and P{\aa}lsson, Lars-Olof and Tozer, David J. and Marder, Todd B.}, + Date-Added = {2013-11-16 12:13:22 +0000}, + Date-Modified = {2013-11-16 12:13:31 +0000}, + Doi = {10.1021/ja2006862}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja2006862}, + Journal = {J. Am. Chem. Soc.}, + Number = {34}, + Pages = {13349-13362}, + Title = {Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja2006862}} + +@article{Lac12, + Abstract = { The properties of the ground and excited states of several porphyrins appended with external chelates coordinated to ruthenium-bisbipyridine units are reported. The important modification of the absorption spectrum upon coordination with the ruthenium complex showed that a significant electronic communication between the two subunits was present in the ground state. Experimental results were compared with quantum chemistry calculations performed at density functional theory and time-dependent density functional theory level. The influence of the exchange-correlation functional on the quality of the computed absorption spectrum is shown, and the better behavior of hybrid functionals over long-range corrected ones was rationalized. The excited states topology analysis, performed using natural transition orbitals, gave a more evident confirmation of the communication between the subunits and showed that these new compounds can be promising as dyes in dye-sensitized solar cells. }, + Author = {Lachaud, Fabien and Jeandon, Christophe and Beley, Marc and Ruppert, Romain and Gros, Philippe C. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-11-16 12:06:21 +0000}, + Date-Modified = {2013-11-16 12:06:30 +0000}, + Doi = {10.1021/jp307452d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307452d}, + Journal = {J. Phys. Chem. A}, + Number = {44}, + Pages = {10736-10744}, + Title = {Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307452d}} + +@article{Hom05, + Author = {Homem-de-Mello, P. and Mennucci, B. and Tomasi, J. and da Silva, A. B. F.}, + Date-Added = {2013-11-16 11:18:10 +0000}, + Date-Modified = {2013-11-16 11:18:10 +0000}, + Doi = {10.1007/s00214-005-0668-6}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Cationic dyes; Zindo; Time-dependent calculations; IEF-PCM}, + Language = {English}, + Number = {5}, + Pages = {274-280}, + Publisher = {Springer-Verlag}, + Title = {The effects of solvation in the theoretical spectra of cationic dyes}, + Url = {http://dx.doi.org/10.1007/s00214-005-0668-6}, + Volume = {113}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-005-0668-6}} + +@article{Shi08, + Abstract = {The major electronic absorption features in visible region were computationally investigated for a series of novel N-methylmaleimide derivatives. The newly synthesized compounds through the reaction of indolizines with N-methylmaleimides exhibited their maxima ranging 587--634 nm in solution at room temperature. Time dependent density functional theory (TD-DFT) calculations were performed in order to elucidate their structure--color relationship, as well as to assess its performance using a variety of exchange-correlation (XC) functionals and basis sets. 4-(Indolizin-3-yl)-1-methyl-2,5-dioxo-1H-pyrrole-3-carbonitrile (referred to 3a hereafter), a representative of the new compounds, was analyzed in detail on its intramolecular push--pull electronic structure. As a consequence of systematic evaluation of computational strategies for 3a, we found that the theoretical λmax obtained by PCM-TD-DFT/6-31+G(d, p)//DFT/6-311G(2d, 2p) level of theory, which was consistently employed throughout this study, has converged within 2 nm deviation from λmax of the most elaborated level considered. Among some of the molecules with near-planarity structure, unusual discrepancies between the theoretical and the experimental λmax were observed, which should be attributed to the well-known TD-DFT limitation to describe multi-configurational or charge transfer (CT) excitations. }, + Author = {Yasuhiro Shigemitsu and Kaori Komiya and Naoko Mizuyama and Yoshinori Tominaga}, + Date-Added = {2013-11-16 09:45:19 +0000}, + Date-Modified = {2013-11-20 12:45:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {TD-DFT}, + Number = {1--3}, + Pages = {92-101}, + Title = {TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Volume = {855}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}} + +@article{Esc11, + Abstract = { The UV--visible absorption spectra of six new optical sensors based on acidochromic azobenzenes have been measured and assigned with the help of quantum chemical calculations. The investigated compounds are able to monitor the pH in the range from pH 3--10. Using the hybrid density functional PBE0 and including solvent effects with a polarized continuum model, the agreement between the experimental and theoretical UV/vis spectra of the dyes in their neutral and anionic forms is very good. The spectroscopic ππ* states, responsible for the optical properties of the sensors, are described within an accuracy of 0.1 eV. Similar accuracy is demonstrated in the nÏ€* states. The ππ* states can be assigned as a charge transfer from the aromatic Ï€ orbital localized in the azo-phenol moiety to the antibonding Ï€* of the azo group. Under basic conditions, the spectrum is bathochromically shifted and more intense than in acid media. Upon substitution in the phenyl moiety, red- or blue-shifts of the UV--visible bands are observed depending on whether the substituent is electron-donor or -withdrawing, respectively. These effects are stronger at high pH values and can be rationalized in terms of the stabilization and/or destabilization of the involved frontier orbitals. }, + Author = {Escudero, Daniel and Trupp, Sabine and Bussemer, Beate and Mohr, Gerhard J. and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-11-14 16:00:34 +0000}, + Date-Modified = {2013-11-14 16:00:47 +0000}, + Doi = {10.1021/ct1007235}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1007235}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1062-1072}, + Title = {Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1007235}} + +@article{Lu10, + Author = {Shih-I Lu}, + Date-Added = {2013-11-14 15:49:52 +0000}, + Date-Modified = {2013-11-14 15:50:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {198 - 201}, + Title = {The K-band λmax values of the ultraviolet--visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Volume = {494}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}} + +@article{Fle11, + Author = {Scott Fleming and Andrew Mills and Tell Tuttle}, + Copyright = {Fleming et al; licensee Beilstein-Institut.}, + Date-Added = {2013-11-14 15:29:42 +0000}, + Date-Modified = {2013-11-14 15:30:13 +0000}, + Doi = {10.3762/bjoc.7.56}, + Issn = {1860-5397}, + Journal = {Beilstein J. Org. Chem.}, + Pages = {432-441}, + Title = {Predicting the UV--vis spectra of oxazine dyes}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.3762/bjoc.7.56}} + +@article{Kan12, + Abstract = {The red Pechmann dye ([small lambda]max = 550 nm) is the exo-dimer of 4-phenyl-3-butenolide connected at the [small alpha]-carbon by a double bond in a trans-fashion. The ring system is easily rearranged to the trans-endo-fused bicyclic 6-membered lactone dimer (yellow). Both lactones can be singly or doubly amidated with primary amines leading to further colour changes. The nature of the core heterocycle (exo- vs. endo-; 5- or 6-membered ring){,} core heteroatom (O vs. N) and additional substituents on the phenyl ring allows for exquisite control over colour achievable within a single dye family. Herein we present a detailed investigation of the modelling of the electronic spectra of the Pechmann dye family by time-dependent density functional theory (TDDFT). Whereas pure Hartree-Fock (TDHF) ab-initio calculation underestimates the UV/Vis absorption maximum{,} pure TDDFT leads to a large overestimation. The accuracy of the prediction is highly dependent on the mix of HF and DFT{,} with BMK (42% HF) and M06-2X (54% HF) giving the closest match with the experimental value. Among all basis sets evaluated{,} the computationally-efficient{,} DFT-optimized DGDZVP showed the best chemical accuracy/size profile. Finally{,} the dispersion interaction-corrected (SMD) implicit solvation model was found to be advantageous compared to the original IEFPCM. The absorption maxima of substituted Pechmann dyes and their rearranged lactone counterparts can be predicted with excellent accuracy (+/-6 nm) at the optimal SMD(toluene)/TD-BMK/DGDZVP//SMD(toluene)B3LYP/DGDZVP level of theory. Using this procedure{,} a small virtual library of novel{,} heterocycle-substituted Pechmann dyes were screened. Such substitution was shown to be a viable strategy for colour tuning{,} giving [small lambda]max from 522 (4-pyridyl) to 627 (2-indolyl) nm.}, + Author = {Kantchev, Eric Assen B. and Norsten, Tyler B. and Sullivan, Michael B.}, + Date-Added = {2013-11-14 15:18:30 +0000}, + Date-Modified = {2013-11-14 15:18:34 +0000}, + Doi = {10.1039/C2OB25806D}, + Issue = {33}, + Journal = {Org. Biomol. Chem.}, + Pages = {6682-6692}, + Publisher = {The Royal Society of Chemistry}, + Title = {Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening}, + Url = {http://dx.doi.org/10.1039/C2OB25806D}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2OB25806D}} + +@article{Rus13, + Author = {Laura Rustioni and Florent Di Meo and Maxime Guillaume and Osvaldo Failla and Patrick Trouillas}, + Date-Added = {2013-11-14 10:33:58 +0000}, + Date-Modified = {2013-11-14 10:33:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Number = {4}, + Pages = {4349 - 4357}, + Title = {Tuning color variation in grape anthocyanins at the molecular scale}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Volume = {141}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}} + +@article{Ano12, + Author = {El Hassane Anouar and Johannes Gierschner and Jean-Luc Duroux and Patrick Trouillas}, + Date-Added = {2013-11-14 10:31:27 +0000}, + Date-Modified = {2013-11-20 12:45:30 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Keywords = {Colour}, + Number = {1}, + Pages = {79-89}, + Title = {UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}} + +@article{Bal08, + Abstract = {Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different [small beta]-substituents{,} in order to design an efficient sensitizer for dye-sensitized solar cells. To calculate the excited states of the porphyrin analogues{,} at least the TD-B3LYP/6-31G* level of theory is needed to replicate the experimental absorption spectra. Solvation results were found to be invariant with respect to the type of model used (PCM vs. C-PCM). Most of the electronic transitions based on Gouterman{'}s four-orbital model of ZnTPP-A and ZnTPP-B are [small pi] [rightward arrow] [small pi]* transitions{,} so that cell efficiency can be enhanced by increasing the [small pi]-conjugation and electron-withdrawing capability of the [small beta]-substituent. This proposition was tested by inserting thiophene into the [small beta]-substituent of ZnTPP-A to form a new analogue{,} ZnTPP-C. Compared with ZnTPP-A and ZnTPP-B{,} ZnTPP-C has a smaller band gap{,} which brings LUMO closer to the conduction band of TiO2{,} and a red-shifted absorption spectrum with higher extinction coefficients{,} especially in the Q-band position.}, + Author = {Balanay, Mannix P. and Kim, Dong Hee}, + Date-Added = {2013-11-14 10:25:01 +0000}, + Date-Modified = {2013-11-14 10:25:06 +0000}, + Doi = {10.1039/B806097E}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5121-5127}, + Publisher = {The Royal Society of Chemistry}, + Title = {DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B806097E}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B806097E}} + +@article{Kip13, + Abstract = {A new tunable luminescent family of heterocyclic aromatic compounds containing boron has been prepared and characterized through NMR spectroscopy{,} mass spectrometry{,} absorption and fluorescence spectroscopy as well as structural study using single crystal X-ray crystallography. Spectroscopic properties of the new compounds were also studied using DFT and TDDFT computational models that showed very good agreement of the theoretical data with experimental results. Through introduction of auxochromic atoms such as sulfur and extension of the [small pi] system of the ligands it is possible to cover a large range of the visible spectrum. Activation and enhancement of the luminescence is achieved by condensation reactions that introduce the boron fragment forming stable{,} sublimable compounds suitable for OLED applications.}, + Author = {Kiprof, Paul and Carlson, Jeffrey C. and Anderson, Derrick R. and Nemykin, Victor N.}, + Date-Added = {2013-11-14 08:02:29 +0000}, + Date-Modified = {2013-11-14 08:02:33 +0000}, + Doi = {10.1039/C3DT51853A}, + Issue = {42}, + Journal = {Dalton Trans.}, + Pages = {15120-15132}, + Publisher = {The Royal Society of Chemistry}, + Title = {Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications}, + Url = {http://dx.doi.org/10.1039/C3DT51853A}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3DT51853A}} + +@article{Oku13, + Abstract = {Abstract We apply the non-empirical parameter tuning method proposed by Baer et al. to the CAM-B3LYP functional for the excitation energies of photochromic diarylethene derivatives in the closed- and open-ring isomers. Using the tuned parameter set, the time-dependent density functional theory calculations are found to well reproduce the experimental UV--Vis spectra with the same quality as our previous calculations with the parameter set obtained by referring the experimental values. These results demonstrate the performance of this parameter tuning method in the CAM-B3LYP functional for the excitation energies of unknown systems without any experimental data. }, + Author = {Katsuki Okuno and Yasuteru Shigeta and Ryohei Kishi and Masayoshi Nakano}, + Date-Added = {2013-11-14 08:01:26 +0000}, + Date-Modified = {2013-11-14 08:01:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {201 - 206}, + Title = {Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}} + +@article{Cer13, + Abstract = {Abstract The structural and electronic properties of thieno[3,4-b]pyrazine derivatives have been investigated with a Time-Dependent Density Functional Theory approach accounting for both solvent and long-range Coulombic effects. Using the selected protocol we could accurately reproduce the experimental geometrical parameters as well as the measured optical signatures, the latter including both local and charge-transfer transitions. New structures presenting optimized properties are designed and it is shown that compact structures based on the thieno[3,4-b]pyrazine core might present easily tunable transition energies, opening the door to new very low band-gap oligomers and systems with strong charge-transfer features. We also demonstrate that the absorption energies and charge-transfer strengths can be optimized independently for thieno[3,4-b]pyrazines. }, + Author = {Jos{\'e} P{\'e}dro C{\'e}ron-Carrasco and Aymeric Siard and Denis Jacquemin}, + Date-Added = {2013-11-13 21:36:01 +0000}, + Date-Modified = {2013-11-13 21:36:08 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {972 - 978}, + Title = {Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}} + +@article{Tho08b, + Abstract = {We report in this Letter vertical singlet--singlet excitation energies obtained for a series of croconate molecules with diradical character (DRC), using \{DFT\} and SF-TDDFT methods. We observe that at the single determinant/RB3LYP level the HOMO--LUMO gaps (HLG) match the experimental absorption for molecules with high DRC. The stable broken symmetry (BS)-UDFT solutions, which are slightly lower in total energy yield overestimated \{HLG\} due to spin contamination. For molecules with medium and small \{DRC\} stable solutions are obtained at the \{RB3LYP\} level but the \{HLG\} deviates from the experimental value, the deviation being quite large in the latter case. Excitation energies calculated using single reference spin flip (SF)-TDDFT methods are in good agreement with the experiment for the molecules with medium-small DRC. }, + Author = {Anup Thomas and Kola Srinivas and Ch. Prabhakar and K. Bhanuprakash and V. Jayathirtha Rao}, + Date-Added = {2013-11-13 20:46:35 +0000}, + Date-Modified = {2013-11-13 20:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {36--41}, + Title = {Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR): A \{DFT\} and SF-TDDFT study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Volume = {454}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}} + +@article{Jac11e, + Abstract = {Using time-dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C-PCM-CAM-B3LYP/6-311+G(d,p)//C-PCM-B3LYP/6-311G(d,p) approach represents an effective compromise between chemical accuracy and computational cost. In a second stage, we have compared the theoretical and experimental transition energies for 46 n → π☆ and 141 Ï€ → π☆ excitations. For the full set, that spans over a 302--565 nm domain, we obtained a mean absolute deviation of 13 nm (0.10 eV) and a linear correlation coefficient of 0.95, illustrating the accuracy of our approach, though some significant outliers pertained. In a last step, the impact of several modifications, that is, trans/cis isomerization, variation of the acidity of the medium and azo/hydrazo tautomerism have been modeled with two functionals. {\copyright} 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010}, + Author = {Jacquemin, Denis and Preat, Julien and Perp{\`e}te, Eric A. and Vercauteren, Daniel P. and Andr{\'e}, Jean-Marie and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-13 19:51:35 +0000}, + Date-Modified = {2013-11-13 19:51:44 +0000}, + Doi = {10.1002/qua.22910}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {azobenzene, absorption spectra, TD-DFT, PCM, tautomers, isomers}, + Number = {15}, + Pages = {4224--4240}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Absorption spectra of azobenzenes simulated with time-dependent density functional theory}, + Url = {http://dx.doi.org/10.1002/qua.22910}, + Volume = {111}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.22910}} + +@article{Pre10d, + Author = {Preat, J. and Jacquemin, D. and Michaux, C. and Perp\`ete, E.}, + Date-Added = {2013-11-13 19:48:28 +0000}, + Date-Modified = {2013-11-13 19:49:23 +0000}, + Journal = {Chem. Phys.}, + Pages = {56-68}, + Title = {Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells}, + Volume = {376}, + Year = {2010}} + +@article{Gar13, + Abstract = { The effect of the confinement in a single-wall carbon nanotube on the optical properties of β-carotene is studied at the time-dependent density functional theory level. A complex computational protocol has been developed, based on a multilayered ONIOM approach making use of a recent range-separated hybrid functional as well as dispersion corrections. The role of both mechanical and electronic embedding has been clearly pointed out, showing how the inclusion of the latter is mandatory for a correct description of the experimental data. The correct calculation of the bathochromic shift experimentally observed upon encapsulation (0.23 eV) shows the ability of this computational protocol to reproduce all the physics behind such a complex host--guest interaction. From a more chemical point of view, this study allows one to show how such a shift is related to both geometrical and polarization effects. }, + Author = {Garc{\'\i}a, Gregorio and Ciofini, Ilaria and Fern{\'a}ndez-G{\'o}mez, Manuel and Adamo, Carlo}, + Date-Added = {2013-11-13 15:56:51 +0000}, + Date-Modified = {2013-11-13 15:57:04 +0000}, + Doi = {10.1021/jz400254h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400254h}, + Journal = {J. Phys. Chem. Lett.}, + Number = {8}, + Pages = {1239-1243}, + Title = {Confinement Effects on UV--Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400254h}} + +@article{Bue68, + Address = {{175 FIFTH AVE, NEW YORK, NY 10010}}, + Author = {Buenker, R. J. and Peyerimhoff, S. D.}, + Date-Added = {2013-11-13 10:10:35 +0000}, + Date-Modified = {2015-03-27 12:13:59 +0000}, + Doc-Delivery-Number = {{C3454}}, + Doi = {{10.1007/BF00528266}}, + Issn = {{0040-5744}}, + Journal = {Theor. Chim. Acta}, + Journal-Iso = {{Theor. Chim. Acta}}, + Language = {{English}}, + Number = {3}, + Number-Of-Cited-References = {{21}}, + Pages = {183-199}, + Publisher = {{SPRINGER VERLAG}}, + Research-Areas = {{Chemistry}}, + Times-Cited = {{87}}, + Title = {CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIA}, + Type = {{Article}}, + Unique-Id = {{ISI:A1968C345400001}}, + Volume = {12}, + Web-Of-Science-Categories = {{Chemistry, Physical}}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00528266%7D}} + +@article{Sch04d, + Author = {Schirmer, J. and Trofimov, A. B.}, + Date-Added = {2013-11-13 10:05:32 +0000}, + Date-Modified = {2019-05-08 07:24:24 +0200}, + Doi = {http://dx.doi.org/10.1063/1.1752875}, + Journal = {J. Chem. Phys.}, + Pages = {11449-11464}, + Title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1752875}} + +@article{Kal04, + Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, + Date-Added = {2013-11-13 10:04:22 +0000}, + Date-Modified = {2018-05-22 09:25:03 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1805494}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9257--9269}, + Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}} + +@article{And92, + Author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.}, + Date-Added = {2013-11-13 10:01:00 +0000}, + Date-Modified = {2017-11-13 08:07:51 +0000}, + Doi = {http://dx.doi.org/10.1063/1.462209}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {1218-1226}, + Title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.462209}} + +@article{Kon11, + Abstract = {We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent density functional theory (TDDFT) approach based on the frozen density embedding (FDE) method we are able to determine site energies and electronic couplings separately in a systematic way. This approach allows us to treat much larger systems in a quantum chemical way than would be feasible with a conventional density functional theory. Based on this method{,} we have simulated a series of mutagenesis experiments to investigate the effect of a lack of one pigment in the chlorophyll network on the excitation properties of the other pigments. From these calculations{,} we can conclude that conformational changes within the chlorophyll molecules{,} direct interactions with neighboring residues{,} and interactions with other chlorophyll pigments can lead to non-negligible changes in excitation energies. All of these factors are important when site energies shall be calculated with high accuracy. Moreover{,} the redistribution of the oscillator strengths due to exciton coupling has a large impact on the calculated absorption spectra. This indicates that modeling mutagenesis experiments requires us to consider the entire set of chlorophyll molecules in the wild type and in the mutant{,} rather than just considering the missing chlorophyll pigment. An analysis of the mixing of particular excitations and the coupling elements in the FDEc calculation indicates that some pigments in the chlorophyll network act as bridges which mediate the interaction between other pigments. These bridges are also supported by the calculations on the }, + Author = {Konig, Carolin and Neugebauer, Johannes}, + Date-Added = {2013-11-13 09:55:46 +0000}, + Date-Modified = {2017-01-18 03:21:22 +0000}, + Doi = {10.1039/C0CP02808H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10475-10490}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-Principles Calculation of Electronic Spectra of Light-Harvesting Complex II}, + Url = {http://dx.doi.org/10.1039/C0CP02808H}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP02808H}} + +@article{Duc12, + Author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2013-11-13 09:31:57 +0000}, + Date-Modified = {2013-11-13 09:32:01 +0000}, + Doi = {10.1103/PhysRevLett.109.167801}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {6}, + Pages = {167801}, + Publisher = {American Physical Society}, + Title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.167801}} + +@article{Bla11, + Author = {Blase, X. and Attaccalite, C.}, + Date-Added = {2013-11-13 09:30:44 +0000}, + Date-Modified = {2017-01-18 03:12:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3655352}, + Eid = {171909}, + Journal = {Appl. Phys. Lett.}, + Number = {17}, + Pages = {171909}, + Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes Within the Many-Body Bethe-Salpeter Approach}, + Url = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Volume = {99}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3655352}} + +@article{Bru13, + Abstract = { The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW code based on Gaussian basis functions, we benchmark a wide range of starting points for perturbative GW, including Hartree--Fock, LDA, PBE, PBE0, B3LYP, HSE06, BH&HLYP, CAM-B3LYP, and tuned CAM-B3LYP. In the evaluation of the ionization energy, the hybrid functionals are clearly superior results starting points when compared to Hartree--Fock, to LDA, or to the semilocal approximations. Furthermore, among the hybrid functionals, the ones with the highest proportion of exact-exchange usually perform best. Finally, the reliability of the frozen-core approximation, that allows for a considerable speed-up of the calculations, is demonstrated. }, + Author = {Bruneval, Fabien and Marques, Miguel A. L.}, + Date-Added = {2013-11-13 09:25:32 +0000}, + Date-Modified = {2013-11-13 09:25:47 +0000}, + Doi = {10.1021/ct300835h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300835h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {324-329}, + Title = {Benchmarking the Starting Points of the GW Approximation for Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300835h}} + +@article{Set13, + Abstract = { The GW-technology corrects the Kohn--Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT. }, + Author = {van Setten, M. J. and Weigend, F. and Evers, F.}, + Date-Added = {2013-11-13 09:23:17 +0000}, + Date-Modified = {2013-11-13 09:23:30 +0000}, + Doi = {10.1021/ct300648t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300648t}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {232-246}, + Title = {The GW-Method for Quantum Chemistry Applications: Theory and Implementation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300648t}} + +@article{Car06c, + Abstract = {{A study is presented of the solvatochromism of betaine-30 in a series of + solvents of different characteristics using a continuum solvation model, + the PCM, combined with the ZINDO semi-empirical model. Following a + common strategy, five classes of solvents are introduced, each + characterized by polarity, hydrogen bond acceptor/donor capability and + the eventual presence of chlorine atoms. These selected solvents are + used to optimize the PCM cavity to obtain results in good agreement with + experimental data and to find a rationalization for the complex mix of + solute-solvent interactions used to de. ne the well-known empirical + polarity scale E-T(30).}}, + Author = {Caricato, M and Mennucci, B and Tomasi, J}, + Date-Added = {2013-11-12 16:09:09 +0000}, + Date-Modified = {2013-11-12 16:09:43 +0000}, + Doi = {{10.1080/00268970500417994}}, + Issn = {{0026-8976}}, + Journal = {Mol. Phys.}, + Number = {5-7}, + Pages = {875-887}, + Researcherid-Numbers = {{Mennucci, Benedetta/H-2216-2011}}, + Title = {{Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30}}, + Unique-Id = {{ISI:000236853100020}}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268970500417994%7D}} + +@article{Per79, + Author = {Perkin, W. H.}, + Date-Added = {2013-11-12 15:30:49 +0000}, + Date-Modified = {2013-11-12 15:30:54 +0000}, + Doi = {10.1039/CT8793500717}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Trans.}, + Pages = {717-732}, + Publisher = {The Royal Society of Chemistry}, + Title = {LXXIV.-On mauveine and allied colouring matters}, + Url = {http://dx.doi.org/10.1039/CT8793500717}, + Volume = {35}, + Year = {1879}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/CT8793500717}} + +@article{Cao11, + Abstract = { Based on a new coumarin-BODIPY platform, compound 4 was rationally designed and synthesized as a novel ratiometric fluorescent sensor for fluoride anions. The sensor exhibited a large red shift (88 nm) in absorption and a drastic ratiometric fluorescent response (I472/I606 = 17.4) to fluoride anions. Density function theory and time-dependent density function theory calculations were conducted to rationalize the optical response of the sensor. }, + Author = {Cao, Xiaowei and Lin, Weiying and Yu, Quanxing and Wang, Jiaoliang}, + Date-Added = {2013-11-12 07:15:17 +0000}, + Date-Modified = {2013-11-12 07:15:27 +0000}, + Doi = {10.1021/ol202595t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202595t}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {6098-6101}, + Title = {Ratiometric Sensing of Fluoride Anions Based on a BODIPY-Coumarin Platform}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202595t}} + +@article{Boc13, + Abstract = {A series of novel non-symmetrical coumarin-fused BODIPY dyes were synthesised. Their absorption and emission properties are strongly influenced by substitution in the coumarin moiety. Diethylamino-substituted dyes showed near-IR emission with large Stokes shifts (up to 144 nm) and good fluorescence quantum yields.}, + Author = {Bochkov, Andrei Y. and Akchurin, Igor O. and Dyachenko, Oleg A. and Traven, Valery F.}, + Date-Added = {2013-11-12 06:55:36 +0000}, + Date-Modified = {2013-11-12 06:55:41 +0000}, + Doi = {10.1039/C3CC46498A}, + Journal = {Chem. Commun.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR-fluorescent coumarin-fused BODIPY dyes with large Stokes shifts}, + Url = {http://dx.doi.org/10.1039/C3CC46498A}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC46498A}} + +@article{Bar13, + Abstract = { The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally `tuned', which is shown to minimize the delocalization error (DE) in the cyanine Ï€ systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with `pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals. }, + Author = {Moore II, Barry and Autschbach, Jochen}, + Date-Added = {2013-11-06 13:54:23 +0000}, + Date-Modified = {2013-12-06 10:33:34 +0000}, + Doi = {10.1021/ct400649r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400649r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4991-5003}, + Title = {Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400649r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400649r}} + +@article{Gri13, + Author = {Grimme, Stefan}, + Date-Added = {2013-10-31 15:27:11 +0000}, + Date-Modified = {2013-10-31 15:27:29 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4811331}, + Eid = {244104}, + Journal = {J. Chem. Phys.}, + Pages = {244104}, + Title = {A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811331}} + +@article{Ord13, + Author = {Ordronneau, Lucie and Aubert, Vincent and Guerchais, V{\'e}ronique and Boucekkine, Abdou and Le Bozec, Hubert and Singh, Anu and Ledoux, Isabelle and Jacquemin, Denis}, + Date-Added = {2013-10-31 15:25:13 +0000}, + Date-Modified = {2013-11-12 09:22:21 +0000}, + Doi = {10.1002/chem.201300517}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {coordination chemistry, density functional calulations, diarylethene, nonlinear optics, photochrome}, + Pages = {5845--5849}, + Publisher = {WILEY-VCH Verlag}, + Title = {The First Hexadithienylethene-Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies}, + Url = {http://dx.doi.org/10.1002/chem.201300517}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300517}} + +@article{Ban13, + Abstract = {The development of functional 1{,}8-naphthalimide derivatives as DNA targeting{,} anticancer and cellular imaging agents is a fast growing area and has resulted in several such derivatives entering into clinical trials. This review gives an overview of the many discoveries and the progression of the use of 1{,}8-naphthalimides as such agents and their applications to date; focusing mainly on mono-{,} bis-naphthalimide based structures{,} and their various derivatives (e.g. amines{,} polyamine conjugates{,} heterocyclic{,} oligonucleotide and peptide based{,} and those based on metal complexes). Their cytotoxicity{,} mode of action and cell-selectivity are discussed and compared. The rich photophysical properties of the naphthalimides (which are highly dependent on the nature and the substitution pattern of the aryl ring) make them prime candidates as probes as the changes in spectroscopic properties such as absorption{,} dichroism{,} and fluorescence can all be used to monitor their binding to biomolecules. This also makes them useful species for monitoring their uptake and location within cells without the use of co-staining. The photochemical properties of the compounds have also been exploited{,} for example{,} for photocleavage of nucleic acids and for the destruction of tumour cells.}, + Author = {Banerjee, Swagata and Veale, Emma B. and Phelan, Caroline M. and Murphy, Samantha A. and Tocci, Gillian M. and Gillespie, Lisa J. and Frimannsson, Daniel O. and Kelly, John M. and Gunnlaugsson, Thorfinnur}, + Date-Added = {2013-10-31 15:11:59 +0000}, + Date-Modified = {2013-10-31 15:12:05 +0000}, + Doi = {10.1039/C2CS35467E}, + Issue = {4}, + Journal = {Chem. Soc. Rev.}, + Pages = {1601-1618}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent advances in the development of 1{,}8-naphthalimide based DNA targeting binders{,} anticancer and fluorescent cellular imaging agents}, + Url = {http://dx.doi.org/10.1039/C2CS35467E}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35467E}} + +@article{Fra13, + Abstract = {Complexation of iminocoumarin derivatives with BF3[middle dot]OEt2 provides novel N[caret]N boron(iii) dyes exhibiting high absorption coefficients and quantum yields as great as 81%. The excellent chemical stability of these dyes enables the grafting of Boranil or Bodipy units to give derivatives in which the Borico subunit can act either as an energy acceptor or as an antenna for a red emitting fluorophore.}, + Author = {Frath, Denis and Poirel, Arnaud and Ulrich, Gilles and De Nicola, Antoinette and Ziessel, Raymond}, + Date-Added = {2013-10-30 19:23:06 +0000}, + Date-Modified = {2013-10-30 19:23:13 +0000}, + Doi = {10.1039/C3CC41555D}, + Issue = {43}, + Journal = {Chem. Commun.}, + Pages = {4908-4910}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescent boron(iii) iminocoumarins (Boricos)}, + Url = {http://dx.doi.org/10.1039/C3CC41555D}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC41555D}} + +@article{Chi13b, + Abstract = { The simulations of excited-state properties, that is, the 0--0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Time-Dependent Density Functional Theory (TD-DFT) approach. We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response (LR) and the state specific (SS) Polarizable Continuum Model (PCM) methods in both their equilibrium (eq) and nonequilibrium (neq) limits. We show that the combination of the SS-PCM scheme to a functional incorporating a low amount of exact exchange can yield unphysical values for molecules presenting large increase of their dipole moments upon excitation. We therefore apply a functional possessing a large exact exchange ratio to simulate the properties of NBO dyes, including large dyads. }, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2013-10-30 10:20:26 +0000}, + Date-Modified = {2013-12-06 10:33:56 +0000}, + Doi = {10.1021/ct400392r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400392r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3127-3135}, + Title = {Boranil and Related NBO Dyes: Insights From Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400392r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400392r}} + +@article{Tan13, + Abstract = { A wide variety of cyclic molecular architectures are built of modular subunits and can be formed combinatorially. The mathematics for enumeration of such objects is well-developed yet lacks key features of importance in chemistry, such as specifying (i) the structures of individual members among a set of isomers, (ii) the distribution (i.e., relative amounts) of products, and (iii) the effect of nonequal ratios of reacting monomers on the product distribution. Here, a software program (Cyclaplex) has been developed to determine the number, identity (including isomers), and relative amounts of linear and cyclic architectures from a given number and ratio of reacting monomers. The program includes both mathematical formulas and generative algorithms for enumeration; the latter go beyond the former to provide desired molecular-relevant information and data-mining features. The program is equipped to enumerate four types of architectures: (i) linear architectures with directionality (macroscopic equivalent = electrical extension cords), (ii) linear architectures without directionality (batons), (iii) cyclic architectures with directionality (necklaces), and (iv) cyclic architectures without directionality (bracelets). The program can be applied to cyclic peptides, cycloveratrylenes, cyclens, calixarenes, cyclodextrins, crown ethers, cucurbiturils, annulenes, expanded meso-substituted porphyrin(ogen)s, and diverse supramolecular (e.g., protein) assemblies. The size of accessible architectures encompasses up to 12 modular subunits derived from 12 reacting monomers or larger architectures (e.g. 13--17 subunits) from fewer types of monomers (e.g. 2--4). A particular application concerns understanding the possible heterogeneity of (natural or biohybrid) photosynthetic light-harvesting oligomers (cyclic, linear) formed from distinct peptide subunits. }, + Author = {Taniguchi, Masahiko and Du, Hai and Lindsey, Jonathan S.}, + Date-Added = {2013-10-01 08:22:13 +0000}, + Date-Modified = {2013-10-01 08:22:32 +0000}, + Doi = {10.1021/ci400175f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ci400175f}, + Journal = {J. Chem. Inf. Model.}, + Number = {9}, + Pages = {2203-2216}, + Title = {Enumeration of Virtual Libraries of Combinatorial Modular Macrocyclic (Bracelet, Necklace) Architectures and Their Linear Counterparts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Volume = {53}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ci400175f}} + +@article{Mut13, + Abstract = { 2-(2′-Hydroxyphenyl)imidazo[1,2-a]pyridine (HPIP, 1) and its derivatives are synthesized, and their fluorescence properties are studied. Although all the compounds show faint dual emission (Φ ≈ 0.01), which is assigned to the normal and excited-state intramolecular proton transfer (ESIPT) fluorescence in a fluid solution, they generally display efficient ESIPT fluorescence (Φ up to 0.6) in a polymer matrix. The introduction of electron-donating and electron-withdrawing groups into the phenyl ring causes blue and red shifts of the ESIPT fluorescence emission band, respectively. On the other hand, the introduction of such groups into the imidazopyridine part results in fluorescence shifts in the opposite directions. The results of ab initio quantum chemical calculations of the intramolecular proton-transferred (IPT) state are well in line with the ESIPT fluorescence energies. The plots of the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels against the Hammett substituent constants (σ) show good linearity with different slopes, which can rationalize the effect of the substituent and its position on the IPT state. Therefore, we have developed a series of HPIPs as new ESIPT fluorescent compounds and demonstrate that ESIPT fluorescence properties would be rationally tuned using quantum chemical methods. }, + Author = {Mutai, Toshiki and Sawatani, Hirotaka and Shida, Toshihide and Shono, Hideaki and Araki, Koji}, + Date-Added = {2013-09-23 14:29:20 +0000}, + Date-Modified = {2013-09-23 14:29:28 +0000}, + Doi = {10.1021/jo302711t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo302711t}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2482-2489}, + Title = {Tuning of Excited-State Intramolecular Proton Transfer (ESIPT) Fluorescence of Imidazo[1,2-a]pyridine in Rigid Matrices by Substitution Effect}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo302711t}} + +@article{Roo14, + Abstract = {Abstract The intramolecular proton transfer reactions in 2-(2'-hydroxyphenyl)benzoxazole + (HBO) and its naphthalene-fused analogues, (HNB1-3) in both \{S0\} + and \{S1\} states at the PBE1PBE/6-311++G(2d,2p) level of theory + in the gas phase and water have been investigated to find the effects + of extension of aromaticity on the intramolecular proton transfer + and photophysical properties. The results show that the ground state + intramolecular proton transfer (GSIPT) in the studied species is + impossible. Excited states potential energy surface calculations + support the existence of \{ESIPT\} process. Structural parameters, + relative energy of isomers, H-bonding energy, adsorption and emission + bands, vertical excitation and emission energies, oscillator strength, + fluorescence rate constant, dipole moment, atomic charges and electron + density at critical points were calculated. Orbital analysis shows + that vertical \{S0\} → \{S1\} transition in the studied molecules + corresponds essentially to the excitation from \{HOMO\} (Ï€) to \{LUMO\} + (π∗). The potential of \{HNB2\} molecule as an emissive and electron + transport material in designing improved organic white light emitting + diodes is predicted in this work. Our calculations are also supported + by the experimental observations. }, + Author = {Hossein Roohi and Fahimeh Hejazi and Nafiseh Mohtamedifar and Mahjobeh Jahantab}, + Date-Added = {2013-09-23 13:50:59 +0000}, + Date-Modified = {2013-10-01 17:34:56 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.068}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Pages = {228--238}, + Title = {Excited state intramolecular proton transfer (ESIPT) in 2-(2'-hydroxyphenyl)benzoxazole and its naphthalene-fused analogues: A TD-DFT quantum chemical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Volume = {118}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.068}} + +@article{Tsa10, + Abstract = { In this study, we used TD-PBE0 calculations to investigate the first + singlet excited state (S1) behavior of 2-(2′-hydroxyphenyl)benzimidazole + (HBI) and its amino derivatives. We employed the potential energy + surfaces (PESs) at the S1 state covering the normal syn, tautomeric + (S1--Tsyn), and intramolecular charge-transfer (S1--TICT) states + in ethanol and cyclohexane to investigate the reaction mechanisms, + including excited-state intramolecular proton transfer (ESIPT) and + intramolecular charge-transfer (ICT) processes. Two new S1--TICT + states, stable in ethanol and cyclohexane, were found for HBI and + its amino derivatives; they are twisted and pyramidalized. The flat + PES of the ICT process makes the S1--TICT states accessible. The + S1--TICT state is effective for radiationless relaxation, which + is responsible for quenching the fluorescence of the S1--Tsyn state. + In contrast to the situation encountered conventionally, the S1--TICT + state does not possess a critically larger dipole moment than its + precursor, S1--Tsyn state; hence, it is not particularly stable + in polar solvents. On the basis of the detailed PESs, we rationalize + various experimental observations complementing previous studies + and provide insight to understand the excited-state reaction mechanisms + of HBI and its amino derivatives. }, + Author = {Tsai, Hui-Hsu Gavin and Sun, Hui-Lun Sara and Tan, Chun-Jui}, + Date-Added = {2013-09-23 13:47:45 +0000}, + Date-Modified = {2013-09-23 13:47:50 +0000}, + Doi = {10.1021/jp100022y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100022y}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20184331}, + Number = {12}, + Pages = {4065-4079}, + Title = {TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2-Hydroxyphenyl)benzimidazole and its Amino Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100022y}} + +@article{Rio95, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:15 +0000}, + Doi = {10.1021/j100033a014}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100033a014}, + Journal = {J. Phys. Chem.}, + Number = {33}, + Pages = {12456-12460}, + Title = {Ab Initio Study of Ground and Excited State Proton Transfer in 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Volume = {99}, + Year = {1995}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100033a014}} + +@article{Rio98, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:11 +0000}, + Doi = {10.1021/jp971949j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp971949j}, + Journal = {J. Phys. Chem. A}, + Number = {9}, + Pages = {1560-1567}, + Title = {Ab Initio Study of the Hydrogen Bond and Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole and 2-(2'-Hydroxyphenyl)bezimidazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Volume = {102}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp971949j}} + +@article{Fer99, + Abstract = {It is common practice in Computational Chemistry to model the behaviour + of bulky compounds from simplified structures. This procedure enables + the use of higher computational levels, with generally improved results. + The most crucial problem in this methodology is choosing how simple + the structures in question should be, in fact, oversimplification + in this context can lead to a highly different behaviour relative + to the starting one. In order to check how valid this approach is, + in this work we modelled intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole + in its ground and first excited singlet states from structures simplified + to a variable extent. Ab initio calculations at the HF/3-21G level + in the ground state and the CIS/3-21G level in the excited state + included geometric optimization of potential tautomers and the intervening + transition states. The results obtained reveal that the structure + of the original compound must be simplified carefully if spurious + conclusions are to be avoided. }, + Author = {Fernandez-Ramos, A. and Rodriguez-Otero, J. and Rios, M. A. and Soto, J.}, + Date-Added = {2013-09-23 13:44:12 +0000}, + Date-Modified = {2015-12-04 13:29:18 +0000}, + Doi = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct.}, + Keywords = {Proton transfer}, + Number = {2--3}, + Pages = {255--262}, + Title = {Intramolecular proton transfer in 2-(2'-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Volume = {489}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}} + +@article{deV03, + Abstract = { The involvement of skeletal deformations in the ultrafast excited-state + proton transfer of 2-(2`-hydroxyphenyl)benzothiazole (HBT) and + the identification of the vibrational modes active in the process + are reported. A multidimensional ab initio calculation of ground + and excited states at the HF/DFT and CIS/TDDFT level renders the + relevant portions of the potential energy surfaces around the minimum-energy + path connecting the enol and keto configuration. The frequencies + and potential energy distributions of the normal modes and the corresponding + deformations of the molecule are calculated for all minimum-energy + geometries. Along the minimum-energy path, the nuclear deformation + is projected onto the relevant normal modes. This normal-mode analysis + shows that mainly five low-frequency in-plane vibrations are associated + with the electronic rearrangement and the transfer of the proton. + The theoretical findings are in quantitative agreement with the experimental + study presented in the accompanying paper. }, + Author = {de Vivie-Riedle, Regina and De Waele, Vincent and Kurtz, Lukas and Riedle, Eberhard}, + Date-Added = {2013-09-23 13:42:25 +0000}, + Date-Modified = {2013-09-23 13:42:30 +0000}, + Doi = {10.1021/jp035204r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035204r}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10591-10599}, + Title = {Ultrafast Excited-State Proton Transfer of 2-(2'-Hydroxyphenyl)benzothiazole: Theoretical Analysis of the Skeletal Deformations and the Active Vibrational Modes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035204r}} + +@article{Das94, + Author = {Das, Kaustuv and Sarkar, Nilmoni and Ghosh, Ajit Kumar and Majumdar, Devashis and Nath, Deb Narayan and Bhattacharyya, Kankan}, + Date-Added = {2013-09-23 13:41:39 +0000}, + Date-Modified = {2013-09-23 13:41:39 +0000}, + Doi = {10.1021/j100088a006}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100088a006}, + Journal = {J. Phys. Chem.}, + Number = {37}, + Pages = {9126-9132}, + Title = {Excited-State Intramolecular Proton Transfer in 2-(2-Hydroxyphenyl)benzimidazole and -benzoxazole: Effect of Rotamerism and Hydrogen Bonding}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100088a006}} + +@article{Lav93, + Author = {Lavtchieva, L. and Enchev, V. and Smedarchina, Z.}, + Date-Added = {2013-09-23 13:41:20 +0000}, + Date-Modified = {2013-09-23 13:41:26 +0000}, + Doi = {10.1021/j100104a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100104a009}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {306-310}, + Title = {Golden rule study of excited-state proton transfer in 2-(2-hydroxyphenyl)benzoxazole and 2-(2-hydroxy-4-methylphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100104a009}} + +@article{Zha12d, + Abstract = {In this perspective we introduce the basic photophysics of the excited-state + intramolecular proton transfer (ESIPT) chromophores{,} then the state-of-the-art + development of the ESIPT chromophores and their applications in chemosensors{,} + biological imaging and white-light emitting materials are summarized. + Most of the applications of the ESIPT chromophores are based on the + photophysics properties{,} such as design of fluorescent chemosensors + by perturbation of the ESIPT process upon interaction with the analytes{,} + their use as biological fluorescent tags to study DNA-protein interaction + by probing the variation of the hydration{,} or design of white-light + emitting materials by employing the large Stokes shift of the ESIPT + chromophores (to inhibit the Foster energy transfer of the components). + The photophysical mechanism of these applications is discussed. Furthermore{,} + a new research topic concerning the ESIPT chromophores is proposed + based on our group{'}s results{,} that is{,} to develop organic triplet + sensitizers with ESIPT chromophores.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Chen, Yinghui and Guo, Huimin and Yang, Pei}, + Date-Added = {2013-09-23 13:40:06 +0000}, + Date-Modified = {2013-09-23 13:40:15 +0000}, + Doi = {10.1039/C2CP23144A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8803-8817}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials}, + Url = {http://dx.doi.org/10.1039/C2CP23144A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23144A}} + +@article{Hel70, + Author = {Heller, Adam and Williams, David L.}, + Date-Added = {2013-09-23 13:39:41 +0000}, + Date-Modified = {2013-09-23 13:39:45 +0000}, + Doi = {10.1021/j100720a003}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100720a003}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {4473-4480}, + Title = {Intramolecular proton transfer reactions in excited fluorescent compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Volume = {74}, + Year = {1970}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100720a003}} + +@article{Abo12, + Abstract = { The solvent-dependent ground-state conformational equilibrium and + excited-state dynamics of 2-(2`-hydroxyphenyl)benzoxazole have + been characterized in several solvents on the femtosecond to nanosecond + time scales. The only observable ground-state tautomer is the enol, + which exists in equilibrium between the syn- and anti-rotational + isomers. In the anti-enol isomer, the phenyl hydroxyl group appears + to not interact strongly with solvent but rather forms a strong intramolecular + hydrogen bond with the benzoxazole oxygen atom. In the syn-enol isomer, + the phenyl hydroxyl proton may interact with solvent or form an internal + hydrogen bond with the benzoxazole nitrogen atom. Upon excitation, + the proton is transferred from the oxygen atom to the nitrogen atom + of the internally hydrogen bonded syn-enol isomer in 170 fs, regardless + of the solvent. The lifetime of the resulting excited keto tautomer + is solvent dependent and on the order of picoseconds. In addition + to these dynamics, several additional dynamic processes are detected + which may correspond to relaxation of a distorted excited keto tautomer. + }, + Author = {Abou-Zied, Osama K. and Jimenez, Ralph and Thompson, Elizabeth H. Z. and Millar, David P. and Romesberg, Floyd E.}, + Date-Added = {2013-09-23 13:39:13 +0000}, + Date-Modified = {2013-09-23 13:39:18 +0000}, + Doi = {10.1021/jp013915o}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp013915o}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3665-3672}, + Title = {Solvent-Dependent Photoinduced Tautomerization of 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp013915o}} + +@article{Che12b, + Abstract = {2-(2′,6′-Dihydroxyphenyl)benzoxazole (DHBO) has been synthesized + by using palladium-catalyzed oxidative cyclization. The compound + utilizes both O--H···N and O--H···O bonds to ensure a coplanar + structure between the benzoxazole and phenol fragments. Optical comparison + with the parent compound 2-(2′-hydroxyphenyl)benzoxazole (HBO) + reveals that the dual hydrogen bonding in \{DHBO\} plays an essential + role in raising the desirable keto emission for \{ESIPT\} and tuning + the polarity sensitivity toward the molecular environment. \{DHBO\} + also exhibits a higher quantum yield (Ï•fl = 0.108 in methanol) + than \{HBO\} (Ï•fl = 0.0025) in the same solvent. }, + Author = {Wei-Hua Chen and Yi Pang}, + Date-Added = {2013-09-23 13:38:35 +0000}, + Date-Modified = {2013-10-01 17:35:16 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {2-(2′,6′-Dihydroxyphenyl)benzoxazole}, + Number = {14}, + Pages = {1914--1918}, + Title = {Excited-state intramolecular proton transfer in 2-(2',6'-dihydroxyphenyl)benzoxazole: effect of dual hydrogen bonding on the optical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}} + +@article{Cha13, + Abstract = { The band shapes corresponding to both the absorption and emission spectra of a set of 20 representative conjugated molecules, including recently synthesized structures, have been simulated with a Time-Dependent Density Functional Theory model including diffuse atomic orbitals and accounting for bulk solvent effects. Six hybrid functionals, including two range-separated hybrids (B3LYP, PBE0, M06, M06-2X, CAM-B3LYP, and LC-PBE) have been assessed in light of the experimental band shapes obtained for these conjugated compounds. Basis set and integration grid effects have also been evaluated. It turned out that all tested functionals but LC-PBE reproduce the main experimental features for both absorption and fluorescence, though the average errors are significantly larger for the latter phenomena. No single functional stands out as the most accurate for all aspects, but B3LYP yields the smallest mean absolute deviation. On the other hand, M06-2X could be a valuable compromise for excited-states as it reproduces the 0--0 energies and also gives reasonable band shapes. The typical mean absolute deviations between the relative positions of the experimental and theoretical peaks in the vibrationally resolved spectra are ca. 100 cm--1 for absorption and 250 cm--1 for emission. In the same time, the relative intensities of the different maxima are reproduced by TD-DFT with a ca. 10--15% accuracy. }, + Author = {Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Mennucci, Benedetta and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2013-09-12 11:34:25 +0000}, + Date-Modified = {2013-12-06 10:34:58 +0000}, + Doi = {10.1021/ct4000795}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4000795}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2749-2760}, + Title = {Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4000795}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4000795}} + +@article{Irg08, + Author = {Irgibaeva, I. S. and Birilzhaniva, D. A. and Barashkov, N. N.}, + Date-Added = {2013-09-05 07:58:29 +0000}, + Date-Modified = {2013-09-05 07:59:41 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2700--2710}, + Title = {Research of Electronic Absorption Spectra of Benzazols Derivatives by Ab Initio Calculations}, + Volume = {108}, + Year = {2008}} + +@article{Shi13, + Author = {Shigemitsu, Y. and Mutai, T. and Houjou, H. and Araki, K.}, + Date-Added = {2013-09-05 07:51:53 +0000}, + Date-Modified = {2013-09-05 07:51:53 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {12041--12048}, + Title = {Excited-State Intramolecular Proton Transfer (ESIPT) Emission of Hydroxyphenylimidazopyridine: Computational Study on Enhanced and Polymorph-Dependent Luminescence in the Solid State}, + Volume = {116}, + Year = {2013}} + +@misc{EPSIT-1, + Date-Added = {2013-09-04 22:03:15 +0000}, + Date-Modified = {2013-09-24 11:27:24 +0000}, + Note = {Note that rotamers (with an O-H$\cdots$O hydrogen bonds) have been considered in a previous study on simpler HBO structures, \cite{Sye13} and have been shown to be irrealistic for both $S_0$ and $S_1$.}} + +@misc{EPSIT-2, + Date-Added = {2013-09-04 21:59:03 +0000}, + Date-Modified = {2013-09-24 11:27:44 +0000}, + Note = {The transition states present imaginary frequencies of -842 cm$^{-1}$ (-1201 cm$^{-1}$) and -816 cm$^{-1}$ (-1256 cm$^{-1}$) for {\bfseries 1} and {\bfseries 2} in the $S_0$ ($S_1$), respectively.}} + +@article{Sye13, + Author = {Syetov, Y.}, + Date-Added = {2013-09-04 21:57:15 +0000}, + Date-Modified = {2013-09-04 21:57:15 +0000}, + Doi = {10.1007/s10895-013-1196-8}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Density functional theory; Excited state proton transfer; Benzoxazole derivatives; Fluorescence; Absorption; Radiationless transitions}, + Language = {English}, + Number = {4}, + Pages = {689-696}, + Publisher = {Springer US}, + Title = {TDDFT Calculations of Electronic Spectra of Benzoxazoles Undergoing Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1007/s10895-013-1196-8}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1196-8}} + +@article{Mas13c, + Abstract = {This article describes the multistep synthesis and photophysical properties of three highly fluorescent dyes based on the 2-(2′-hydroxyphenyl)benzoxazole (HBO) scaffold and their resulting chelation to a BF2 fragment. These dyes possess functionalization at the 3,5-positions of the phenol ring with an ethynyl-extended fragment bearing TMS, p-tBuC6H4, or p-NnBu2C6H4 groups. All of the new compounds were characterized by NMR spectroscopy, mass spectrometry, and elemental analysis. The optical properties of the HBO dyes reveal the presence of enol and keto bands as a result of a strong excited-state intramolecular proton transfer (ESIPT). This ESIPT process is highly dependent on the nature of the electronic substituents and the polarity of the solvent. Upon coordination to a BF2 fragment, typical singlet emission is observed with λem ranging from 439 to 553 nm and quantum yields from 0.03 to 0.36. If aromatic amines are involved, strong aggregates are observed that could be dissociated upon protonation of the lone electron pair.}, + Author = {Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2013-09-04 21:44:16 +0000}, + Date-Modified = {2013-09-04 21:44:34 +0000}, + Doi = {10.1002/ejoc.201300616}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Heterocycles, Borates, Dyes/pigments, Fluorescence, Proton transfer}, + Number = {25}, + Pages = {5701--5709}, + Publisher = {WILEY-VCH Verlag}, + Title = {Effect of 3,5-Disubstitution on the Optical Properties of Luminescent 2-(2′-Hydroxyphenyl)benzoxazoles and Their Borate Complexes}, + Url = {http://dx.doi.org/10.1002/ejoc.201300616}, + Volume = {2013}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201300616}} + +@article{Mur12, + Author = {Muranaka, A. and Ohira, S. and Hashizume, D. and Koshino, H. and Fyotani, F. and Hirayama, M. and Uchiyama, S.}, + Date-Added = {2013-09-04 21:37:15 +0000}, + Date-Modified = {2013-09-04 21:38:41 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {190--193}, + Volume = {134}, + Year = {2012}} + +@article{Che13, + Author = {Chen, Z. and Giorgi, M. and Jacquemin, D. and Elhabiri, M. and Siri, O.}, + Date-Added = {2013-09-04 21:34:44 +0000}, + Date-Modified = {2013-09-04 21:36:15 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {6250--6254}, + Title = {Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light}, + Volume = {52}, + Year = {2013}} + +@article{Guo12b, + Author = {Guo, X. and Cao, Z.}, + Date-Added = {2013-07-02 10:53:41 +0000}, + Date-Modified = {2013-07-02 10:54:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224313}, + Title = {Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study}, + Volume = {137}, + Year = {2012}} + +@article{Gom09, + Author = {Gomez-Jimenez, M. D. and Pou-Amerigo, R. and Orti, E.}, + Date-Added = {2013-07-02 10:52:09 +0000}, + Date-Modified = {2013-07-02 10:52:49 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {A theoretical study of the low-lying excited states of thieno†3,4-b‡pyrazine}, + Volume = {131}, + Year = {2009}} + +@article{Wan11, + Author = {Wang, Y. and Peng, Q. and Hou, Q. and Zhao, K. and Liang, Y. and Li, B.}, + Date-Added = {2013-07-02 10:45:43 +0000}, + Date-Modified = {2013-07-02 10:46:31 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {257--270}, + Title = {Tuning the electronic structures and optical properties of fluorene-based donor--acceptor copolymers by changing the acceptors: a theoretical study}, + Volume = {129}, + Year = {2011}} + +@article{Zho10c, + Abstract = { Two kinds of thieno[3,4-b]pyrazine-based monomers, 2,3-dimethyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine and 2,3-diphenyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine, were synthesized via an improved synthetic route. These two monomers and 4,7-di(2-bromothien-5-yl)-2,1,3-benzothiadiazole were copolymerized with three donor segments (fluorene, carbazole, and indolocarbazole) separately by a Suzuki cross-coupling reaction to give six types of 5,7-dithien-2-yl-thieno[3,4-b]pyrazine (DTTP)-based donor--acceptor (D--A) copolymers (TP1-6) and three types of 5,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT)-based D--A copolymers (PF-DTBT, PC-DTBT, and PIC-DTBT). The optical properties, electrochemical behavior, and energy levels of these nine copolymers were investigated. The photovoltaic performance of the copolymers was compared and discussed considering their energy levels. }, + Author = {Zhou, Erjun and Cong, Junzi and Yamakawa, Shimpei and Wei, Qingshuo and Nakamura, Motoshi and Tajima, Keisuke and Yang, Chunhe and Hashimoto, Kazuhito}, + Date-Added = {2013-07-02 09:28:09 +0000}, + Date-Modified = {2013-07-02 09:28:19 +0000}, + Doi = {10.1021/ma100039q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma100039q}, + Journal = {Macromolecules}, + Number = {6}, + Pages = {2873-2879}, + Title = {Synthesis of Thieno[3,4-b]pyrazine-Based and 2,1,3-Benzothiadiazole-Based Donor--Acceptor Copolymers and their Application in Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma100039q}} + +@article{Qin12, + Abstract = {Alternating low bandgap Ï€-conjugated polymers consisting of 5,7-dithien-2-yl-thieno[3-4-b]pyrazine and phenylene linked directly (PP-DTTP) and by ethynylene linkages (PPE-DTTP) have been prepared in high yields by Suzuki coupling polymerization and Sonogashira condensation, respectively. Thin films of PPE-DTTP and PP-DTTP exhibit an optical bandgap of 1.55 and 1.36 eV, respectively, and the devices provide estimated power conversion efficiencies (PCE) of 0.82% and 0.30%, respectively, in bulk heterojunction solar cells with [6,6]-phenyl \{C61\} butyric acid methyl ester (PCBM) as the acceptor. Preliminary optimizations of the devices based on PPE-DTTP gave 1.20% PCE, which ranks in one of the best \{PCEs\} of thieno[3-4-b]pyrazines based solar cells. After the introduction of ethynylene linkages in PPE-DTTP, a higher open circuit voltage and a higher short circuit current were obtained with no loss of the fill factor though PPE-DTTP has a higher bandgap, therefore PPE-DTTP shows better performance, which was contributed by the more efficient intramolecular electron transport in PPE-DTTP demonstrated by the hole mobility results and quantum chemistry calculations. }, + Author = {Hongmei Qin and Lisheng Li and Yang Li and Xiaobin Peng and Junbiao Peng and Yong Cao and Nurulla Ismayil and Wei Shi}, + Date-Added = {2013-07-02 09:23:43 +0000}, + Date-Modified = {2013-07-02 09:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}, + Issn = {0014-3057}, + Journal = {Eur. Polymer J.}, + Keywords = {Ethynylene linkages}, + Number = {12}, + Pages = {2076 - 2084}, + Title = {Enhancing the performance of a thieno[3-4-b]pyrazine based polymer solar cell by introducing ethynylene linkages}, + Url = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}} + +@article{Kit94, + Abstract = {New narrow bandgap polymers with bandgaps of 1.0-1.5 eV have been synthesized from the title monomers.}, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 09:19:15 +0000}, + Date-Modified = {2013-07-02 09:19:20 +0000}, + Doi = {10.1039/C39940001585}, + Issue = {13}, + Journal = {J. Chem. Soc.{,} Chem. Commun.}, + Pages = {1585-1586}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of new narrow bandgap polymers based on 5{,}7-di(2-thienyl)thieno[3{,}4-b]pyrazine and its derivatives}, + Url = {http://dx.doi.org/10.1039/C39940001585}, + Volume = {0}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C39940001585}} + +@article{Ras04, + Abstract = {In order to better understand the optical properties of polythieno[3,4-b]pyrazine materials, the photophysical characteristics of a series of monomeric 2,3-difunctionalized thieno[3,4-b]pyrazines (where R=H, CH3, C6H13, C8H17, C10H21, C12H25, and Ph) have been studied. Characterization of the room temperature UV--vis and fluorescence spectra, including solvent and pH dependence, are presented and compared to the related species isothianaphthene and quinoxaline. }, + Author = {Seth C Rasmussen and Daniel J Sattler and Kari A Mitchell and John Maxwell}, + Date-Added = {2013-07-02 09:18:35 +0000}, + Date-Modified = {2013-07-02 09:18:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Quantum efficiency}, + Number = {2}, + Pages = {111 - 119}, + Title = {Photophysical characterization of 2,3-difunctionalized thieno[3,4-b]pyrazines}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Volume = {109}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}} + +@article{Rui04, + Abstract = { In this paper we analyze, with the help of density-functional theory calculations, the relationship between the molecular structure and the optical and vibrational properties of two narrow band gap Ï€-conjugated co-oligomers containing an alternating sequence of aromatic donor and o-quinoid acceptor units. The optimized molecular geometries of these co-oligomers reveal that short inter-ring S···N contacts occur in their minimum-energy structure between the two types of constituiting units and that the resulting rigid coplanar arrangement of the rings enhances the degree of Ï€ conjugation and lowers the band gap. }, + Author = {Ruiz Delgado, Mari Carmen and Hern{\'a}ndez, V{\'\i}ctor and L{\'o}pez Navarrete, Juan T. and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:30:38 +0000}, + Date-Modified = {2013-07-02 07:30:50 +0000}, + Doi = {10.1021/jp0312262}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0312262}, + Journal = {J. Phys. Chem. B}, + Number = {8}, + Pages = {2516-2526}, + Title = {Combined Spectroscopic and Theoretical Study of Narrow Band Gap Heterocyclic Co-oligomers Containing Alternating Aromatic Donor and o-Quinoid Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0312262}} + +@article{Pet08, + Abstract = { Thermocleavable esters of low band gap monomers and polymers based on diphenyldithienylthienopyrazine were prepared by incorporating carboxylic acid functionalities into the system. A series of different ester groups were prepared and the temperature of elimination of the ester group was studied. The lowest temperatures of elimination obtained were in the range 220--240 $\,^{\circ}$C for tertiary esters giving the free acid. The highest temperatures of elimination were found for primary esters that also lead to decomposition of the molecule. Only the tertiary esters offer a good degree of control over the chemistry in the thermocleaved product. The photovoltaic performance of the polymers prepared was tested under simulated sunlight (1000 W m--2, AM1.5G, 72 $\,^{\circ}$C) and the best power conversion efficiency that could be reached for devices with an active area of 3 cm2 was up to 0.4% in an ITO/PEDOT/polymer--PCBM/aluminum device geometry. The best performing polymer material was subjected to lifetime studies in four different atmospheres (dry nitrogen, dry oxygen, humid nitrogen and the ambient atmosphere). The best stability was observed in nitrogen while the devices showed nearly the same degree of stability in dry oxygen. In both the ambient atmosphere and the humid nitrogen atmospheres the devices degraded quickly. Finally the stability was compared with two other polymer systems that are known to give stable devices, poly(3-hexylthiophene) (P3HT) and native polythiophene (PT) obtained from the thermocleavable poly(3-(2-methylhexyloxycarbonyl)dithiophene) (P3MHOCT). The performance of the materials reported here was inferior to the performance of P3HT and PT in terms of power conversion efficiency (PCE). The photovoltaic parameters as studied under continuous illumination were however much more stable than those of the reference compounds. }, + Author = {Petersen, Martin H. and Gevorgyan, Suren A. and Krebs, Frederik C.}, + Date-Added = {2013-07-02 07:30:22 +0000}, + Date-Modified = {2013-07-02 07:30:27 +0000}, + Doi = {10.1021/ma801932a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma801932a}, + Journal = {Macromolecules}, + Number = {23}, + Pages = {8986-8994}, + Title = {Thermocleavable Low Band Gap Polymers and Solar Cells Therefrom with Remarkable Stability toward Oxygen}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma801932a}} + +@article{Kit96, + Abstract = { A series of novel monomers and polymers containing aromatic-donor and o-quinoid-acceptor units was prepared, and the relationship between their spectral and electrochemical properties and their structures was investigated. X-ray structure analyses of the monomers possessing thiophene units revealed coplanar conformations, whereas calculations of the monomers containing N-methylpyrrole showed torsional conformations. Cyclic voltammetry showed amphoteric properties for all the monomers and p- and n-doping processes for most of the polymers. The reduction potentials were primarily dependent on the electron-accepting character of the o-quinoid-acceptor units. The electrochemical behavior of the polymers was characterized by cyclic voltammetry and suggested narrow-bandgap systems. The bandgaps determined from optical absorption spectra range from 0.5 to 1.4 eV. The polymer composed of thiophenes and benzo[1,2-c;3,4-c`]bis[1,2,5]thiadiazole exhibited the narrowest bandgap. }, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:25:59 +0000}, + Date-Modified = {2013-07-02 07:26:04 +0000}, + Doi = {10.1021/cm950467m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm950467m}, + Journal = {Chemistry of Materials}, + Number = {2}, + Pages = {570-578}, + Title = {Design of Narrow-Bandgap Polymers. Syntheses and Properties of Monomers and Polymers Containing Aromatic-Donor and o-Quinoid-Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Volume = {8}, + Year = {1996}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm950467m}} + +@article{Pet07b, + Abstract = {The chemistry of the thienopyrazines has been explored with the aim of producing new low band gap polymers. 5,7-Di-(thiophen-2-yl)-thieno[3,4-b]pyrazines substituted in the pyrazine ring with alkyl groups, aryl groups and fused aromatic rings have been prepared and characterized. The electronic spectra show a great variation in the longest wavelength absorption band as a consequence of this substitution. A special case is the 11-thia-9,13-diaza-cyclopenta[b]triphenylene prepared by condensation of 3′,4′-diamino-[2,2′,5′,2″]terthiophene with phenanthrene-9,10-quinone. Alkyl substitution of the most promising monomers were carried out using the Kumada coupling and these were copolymerized with either 2,5-bis(trimethylstannyl)thiophene or 3-(3,7,11-trimethyl-dodecyl)-2,5-bis-trimethylstannyl-thiophene to form six new low band gap polymers: RISO-GREEN 1--3 and RISO-BROWN 1--3. The band gaps of these polymers were estimated from the UV--visible absorption spectra and found to be ca. 1.3 eV. Preliminary results from photovoltaic device fabrication with mixtures of the six polymers with either [60]PCBM or [70]PCBM gave modest efficiencies of max 0.2% with open circuit voltages Voc of 0.3 V and short circuit currents Jsc (1000 Wm--2 AM1.5) in the range of 2 mA cm--2. }, + Author = {Martin H. Petersen and Ole Hagemann and Kim T. Nielsen and Mikkel J{\o}rgensen and Frederik C. Krebs}, + Date-Added = {2013-07-02 06:48:34 +0000}, + Date-Modified = {2013-07-02 06:49:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}, + Issn = {0927-0248}, + Journal = {Sol. Energy Mater. Sol. Cells}, + Keywords = {Organic photovoltaics}, + Note = {Low Band Gap Polymer Materials for Organic Solar Cells}, + Number = {11}, + Pages = {996 - 1009}, + Title = {Low band gap poly-thienopyrazines for solar cells---Introducing the 11-thia-9,13-diaza-cyclopenta[b]triphenylenes}, + Url = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Volume = {91}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}} + +@article{Cor12, + Abstract = {Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings. Calculations consider both the neutral and the oxidized states of each dendrimer. The results are used to examine the molecular geometry, the ionization potential, the lowest Ï€--Ï€* transition energy, and the shape of the frontier orbitals. The molecular and electronic properties of these systems depend not only on the number of thiophene rings, as typically occurs for linear oligothiophenes, but also on their symmetric/unsymmetric molecular architecture. Two mathematical models developed to predict the lowest Ï€--Ï€* transition energy of all-thiophene dendrimers that are inaccessible to quantum mechanical calculations are tested on a dendrimer with 90 thiophene rings.}, + Author = {C{\'o}rdova-Mateo , Esther and Rodr{\'\i}guez-Ropero, Francisco and Bertran, Oscar and Alem{\'a}n , Carlos}, + Date-Added = {2013-07-02 06:10:24 +0000}, + Date-Modified = {2013-07-02 06:10:30 +0000}, + Doi = {10.1002/cphc.201100780}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {dendrimers, density functional calculations, electronic structure, oxidation, sulfur heterocycles}, + Number = {5}, + Pages = {1354--1362}, + Publisher = {WILEY-VCH Verlag}, + Title = {Properties of Oligothiophene Dendrimers as a Function of Molecular Architecture and Generation Number}, + Url = {http://dx.doi.org/10.1002/cphc.201100780}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100780}} + +@article{Tor12, + Abstract = {The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing polarity. Furthermore{,} their aggregate formation was studied over a wide range of temperatures using a replica exchange molecular dynamics simulation providing simulation data representative of the equilibrium behaviour of their aggregates. Results show a clear tendency of PEOPT to keep a syn-gauche conformation between continuous backbone thiophene rings favouring a bent chain structure in solvent. After studying their aggregation behaviour in acetonitrile{,} a strong tendency to pack stabilizing structures that reinforce the chirality of the polymer{,} in concordance with experimental data{,} was found. Two different aggregated structures were observed depending on oligomer length{,} a self-assembled helical aggregate based on stacked octamers and a bent double helix aggregate in large oligomers.}, + Author = {Torras, Juan and Sanchez-Navas, Cristina and Bertran, Oscar and Aleman, Carlos}, + Date-Added = {2013-07-02 06:09:58 +0000}, + Date-Modified = {2013-07-02 06:10:04 +0000}, + Doi = {10.1039/C2CP23122K}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1881-1891}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the modeling of aggregates of an optically active regioregular polythiophene}, + Url = {http://dx.doi.org/10.1039/C2CP23122K}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23122K}} + +@article{Ken02, + Abstract = { A general synthetic route has been developed for the efficient preparation of 2,3-disubstituted thieno[3,4-b]pyrazines. These methods eliminate problems in the preparation of the precursor 3,4-diaminothiophene and utilize α-diones prepared through the reaction of the appropriate organocuprates with oxalyl chloride. This combination allows the convenient preparation of thieno[3,4-b]pyrazine and its 2,3-disubstituted analogues (where substituent = methyl, hexyl, octyl, decyl, dodecyl, and phenyl) in high yield. Characterization of the structure and reactivity of this class of compounds is also described, including the results of structural, electrochemical, and pKa studies. }, + Author = {Kenning, Don D. and Mitchell, Kari A. and Calhoun, Tessa R. and Funfar, Melanie R. and Sattler, Daniel J. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:05 +0000}, + Doi = {10.1021/jo0262255}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo0262255}, + Journal = {J. Org. Chem.}, + Note = {PMID: 12467431}, + Number = {25}, + Pages = {9073-9076}, + Title = {Thieno[3,4-b]pyrazines:  Synthesis, Structure, and Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Volume = {67}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo0262255}} + +@article{Wen08, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalothieno[3,4-b]pyrazines, from which a variety of new 2,3-difunctionalized thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of the thieno[3,4-b]pyrazine unit. }, + Author = {Wen, Li and Nietfeld, Jon P. and Amb, Chad M. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:30:44 +0000}, + Doi = {10.1021/jo801632z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo801632z}, + Journal = {J. Org. Chem.}, + Note = {PMID: 18839993}, + Number = {21}, + Pages = {8529-8536}, + Title = {Synthesis and Characterization of New 2,3-Disubstituted Thieno[3,4-b]pyrazines: Tunable Building Blocks for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo801632z}} + +@article{Nie11, + Abstract = { The synthesis and characterization of the extended thieno[3,4-b]pyrazine analogues acenaphtho[1,2-b]thieno[3,4-e]pyrazine (3a), 3,4-dibromoacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3b), 3-octylacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3c), dibenzo[f,h]thieno[3,4-b]quinoxaline (4), and thieno[3′,4′:5,6]pyrazino[2,3-f][1,10]phenanthroline (5) are reported. Comparison of structural, electrochemical, and photophysical properties to those of simple thieno[3,4-b]pyrazines are provided in order to provide structure--function relationships within this series of compounds. }, + Author = {Nietfeld, Jon P. and Schwiderski, Ryan L. and Gonnella, Thomas P. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:29:06 +0000}, + Doi = {10.1021/jo200850w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200850w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {6383-6388}, + Title = {Structural Effects on the Electronic Properties of Extended Fused-Ring Thieno[3,4-b]pyrazine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200850w}} + +@article{Sch13, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalo- and 2,3-ditriflato-5,7-bis(2-thienyl)thieno[3,4-b]pyrazines. From these reactive intermediates, a variety of new 2,3-difunctionalized 5,7-bis(2-thienyl)thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of these thieno[3,4-b]pyrazine-based terthienyl units. }, + Author = {Schwiderski, Ryan L. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:38 +0000}, + Doi = {10.1021/jo400577q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400577q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5453-5462}, + Title = {Synthesis and Characterization of Thieno[3,4-b]pyrazine-Based Terthienyls: Tunable Precursors for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Volume = {78}, + Year = {2013}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400577q}} + +@article{Ler07, + Abstract = { Introduction of electroaccepting groups at the periphery of triphenylamine-based derivatives leads to an internal charge-transfer band. Syntheses and spectroscopic, electrochemical, and theoretical studies of various derivatives which differ by the strength and the number of electroacceptor groups are presented. These various results show that the ICT band and the acceptor/donor abilities of derivatives can be finely tuned. }, + Author = {Leriche, Philippe and Fr{\`e}re, Pierre and Cravino, Antonio and Al{\'e}v{\^e}que, Olivier and Roncali, Jean}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:16:58 +0000}, + Doi = {10.1021/jo701390y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo701390y}, + Journal = {J. Org. Chem.}, + Note = {PMID: 17914845}, + Number = {22}, + Pages = {8332-8336}, + Title = {Molecular Engineering of the Internal Charge Transfer in Thiophene--Triphenylamine Hybrid Ï€-Conjugated Systems}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo701390y}} + +@article{Bro11, + Abstract = { We report the synthesis and polymerization of a novel thieno[3,2-b]thiophene--diketopyrrolopyrrole-based monomer. Copolymerization with thiophene afforded a polymer with a maximum hole mobility of 1.95 cm2 V--1 s--1, which is the highest mobility from a polymer-based OFET reported to date. Bulk-heterojunction solar cells comprising this polymer and PC71BM gave a power conversion efficiency of 5.4%. }, + Author = {Bronstein, Hugo and Chen, Zhuoying and Ashraf, Raja Shahid and Zhang, Weimin and Du, Junping and Durrant, James R. and Shakya Tuladhar, Pabitra and Song, Kigook and Watkins, Scott E. and Geerts, Yves and Wienk, Martijn M. and Janssen, Rene A. J. and Anthopoulos, Thomas and Sirringhaus, Henning and Heeney, Martin and McCulloch, Iain}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:17:38 +0000}, + Doi = {10.1021/ja110619k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja110619k}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {3272-3275}, + Title = {Thieno[3,2-b]thiophene--Diketopyrrolopyrrole-Containing Polymers for High-Performance Organic Field-Effect Transistors and Organic Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja110619k}} + +@article{Bou11, + Abstract = { Over the last five years, organic photovoltaic devices have emerged as a new competitor to silicon-based solar cells. In particular, the bulk heterojunction architecture (BHJ), in which the photoactive layer consists of a bicontinuous blend of an electron donor and an electron acceptor, has allowed power conversion efficiencies around 8%. We will present in this review the latest conjugated polymers used in such BHJ solar cells. We will mainly focus on electron-donating (p-type) polymers based on thiophenes, 1,3,2-benzodiathiazoles, pyrrolo[3,4-c]pyrrole-1,4-diones, benzo[1,2-b;3,4-b]dithiophenes, and few other materials with more exotic structures. This review should be helpful to evaluate which are the most promising materials and where this research field is going in the years to come. }, + Author = {Boudreault, Pierre-Luc T. and Najari, Ahmed and Leclerc, Mario}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:18:39 +0000}, + Doi = {10.1021/cm1021855}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm1021855}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {456-469}, + Title = {Processable Low-Bandgap Polymers for Photovoltaic Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm1021855}} + +@article{Hou08, + Abstract = { Bandgap and molecular energy level control are of great importance in improving photovoltaic properties of conjugated polymers. A common approach to tuning these parameters is to modify the structure of conjugated polymers by copolymerizing with different units. In this paper, research work focuses on the synthesis of benzo[1,2-b:4,5-b′]dithiophene (BDT) with different conjugated units and their photovoltaic performance. Eight new BDT-based polymers with commonly used conjugated units, including thiophene, benzo[c][1,2,5]thiadiazole (BT), thieno[3,4-b]pyrazine (TPZ), etc., were synthesized. The bandgaps of the polymers were tuned in the range of 1.0--2.0 eV, and their HOMO and LUMO energy levels could also be tuned effectively. The absorption spectra as well as electrochemical and photovoltaic properties of these polymers were investigated systematically. Some units exhibiting the same effect of bandgap lowering exhibited different effects on molecular energy levels of the polymers. For example, the TPZ unit can reduce the bandgap by lowering the LUMO energy level and elevating the HOMO level of the polymer, but the BT unit can lower the bandgap only by depressing the LUMO level. Since open-circuit voltage (Voc) of the heterojunction polymer solar cell is believed to be inversely proportional to the HOMO level of electron donor material, Voc of the devices based on H9, the copolymer of BDT and TPZ, was ca. 0.5 V lower than that of the device based on H7, the copolymer of BDT and BT. The effects of seven commonly used units on bandgap, molecular energy level, and photovoltaic properties of the BDT based polymers are studied and discussed in this paper, which can provide a guideline not only for design of photovoltaic materials but also for materials of various other electronic devices. In addition, the PCE of the device based on PCBM and H6, one of the BDT-based polymers, reached 1.6%, and Voc, Isc, and FF of the device were 0.75 V, 3.8 mA/cm2, and 56%, respectively, which indicates that BDT is a promising common unit for photovoltaic conjugated polymers. Since we have developed the synthetic method of the 4,8-bisalkoxy-BDT monomer, the BDT unit will play an important role in future research on conjugated polymer design. }, + Author = {Hou, Jianhui and Park, Mi-Hyae and Zhang, Shaoqing and Yao, Yan and Chen, Li-Min and Li, Juo-Hao and Yang, Yang}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:30 +0000}, + Doi = {10.1021/ma800820r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma800820r}, + Journal = {Macromolecules}, + Number = {16}, + Pages = {6012-6018}, + Title = {Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma800820r}} + +@article{Bar05d, + Abstract = {In the last few years, thiophene-based materials, which are semiconductor and fluorescent compounds, have become a highly interdisciplinary field of research, with diverse studies ranging from the fabrication of electronic and optoelectronic devices to the selective detection of biopolymers. This article presents a survey of the papers published in the last two years and concludes with the authors' views on future developments.}, + Author = {Barbarella, G. and Melucci, M. and Sotgiu, G.}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:15:39 +0000}, + Doi = {10.1002/adma.200402020}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Biosensors, Electro-optical materials, Fluorescence, Semiconductors, organic, Thiophenes}, + Number = {13}, + Pages = {1581--1593}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Versatile Thiophene: An Overview of Recent Research on Thiophene-Based Materials}, + Url = {http://dx.doi.org/10.1002/adma.200402020}, + Volume = {17}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200402020}} + +@article{Che09c, + Abstract = { Solar cells are one attractive method for harnessing inexhaustible clean energy from the sun. Organic photovoltaic technology is emerging as a potential competitor to silicon-based photovoltaic cells (PVCs), and their power conversion efficiencies (PCE) can now exceed 6%. Polymeric bulk-heterojunction (BHJ) PVCs, whose photoactive layer is composed of a blend of bicontinuous and interpenetrating donors and acceptors, can maximize interfacial area between the donor and the acceptor. Classic polymer donors, such as dialkoxy-substituted poly(para-phenylene vinylene)s (PPVs) and poly(3-hexylthiophene) (P3HT), have been widely investigated. However, advances in synthetic methodology provide new avenues for the development of novel conjugated polymer donors with improved power conversion efficiencies. Recently, researchers have achieved great advances in this area. This Account primarily focuses on novel donor polymers that have shown power conversion efficiencies greater than 1%. 2,1,3-Benzothiadiazole, thiophene, thieno[3,4-b]pyrazine, quinoxaline, and silole have emerged as useful heterocycles for constructing a variety of conjugated polymers for photovoltaic applications. We summarize useful information, such as molecular weights, absorption, bandgap, energy levels, and their photovoltaic performances with detailed device parameters (see comparison tables), about these novel donor polymers. We use statistical summaries to evaluate several important parameter relationships among these polymer donors including open-circuit voltage versus HOMO, power conversion efficiency versus bandgap, and power conversion efficiency versus hole mobility. Further statistical analysis of the data listed in these tables may guide further structural design and evaluation of polymer donor materials. }, + Author = {Chen, Junwu and Cao, Yong}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2018-06-14 10:21:28 +0000}, + Doi = {10.1021/ar900061z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900061z}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1709-1718}, + Title = {Development of Novel Conjugated Donor Polymers for High-Efficiency Bulk-Heterojunction Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900061z}} + +@article{Lia09, + Abstract = { This paper describes synthesis and photovoltaic studies of a series of new semiconducting polymers with alternating thieno[3,4-b]thiophene and benzodithiophene units. The physical properties of these polymers were finely tuned to optimize their photovoltaic effect. The substitution of alkoxy side chains to the less electron-donating alkyl chains or introduction of electron-withdrawing fluorine into the polymer backbone reduced the HOMO energy levels of polymers. The structural modifications optimized polymers' spectral coverage of absorption and their hole mobility, as well as miscibility with fulleride, and enhanced polymer solar cell performances. The open circuit voltage, Voc, for polymer solar cells was increased by adjusting polymer energy levels. It was found that films with finely distributed polymer/fulleride interpenetrating network exhibited improved solar cell conversion efficiency. Efficiency over 6% has been achieved in simple solar cells based on fluorinated PTB4/PC61BM films prepared from mixed solvents. The results proved that polymer solar cells have a bright future. }, + Author = {Liang, Yongye and Feng, Danqin and Wu, Yue and Tsai, Szu-Ting and Li, Gang and Ray, Claire and Yu, Luping}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:06 +0000}, + Doi = {10.1021/ja901545q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja901545q}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7792-7799}, + Title = {Highly Efficient Solar Cell Polymers Developed via Fine-Tuning of Structural and Electronic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja901545q}} + +@article{Lau13, + Author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:40:33 +0000}, + Date-Modified = {2016-01-06 13:07:57 +0000}, + Journal = {Int. J. Quantum Chem.}, + Owner = {chibani-s}, + Pages = {2019--2039}, + Timestamp = {2013.04.29}, + Title = {TD-DFT Benchmarks: A Review}, + Volume = {113}, + Year = {2013}} + +@misc{zzz-orgelec-2, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2014-02-26 16:09:56 +0000}, + Note = {Calculation at the LR-PCM(neq)-TD-M06/6-311+G(2df,2p)//PCM-M06/6-31+G(d) level.}, + Read = {1}} + +@misc{zzz-NBO-3, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2013-05-05 10:10:05 +0000}, + Note = {Using the geometry optimized with the 6-31G(d) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.03.19}} + +@misc{zzz-NBO-1, + Date-Added = {2013-05-05 09:36:03 +0000}, + Date-Modified = {2013-05-05 09:42:14 +0000}, + Note = {More precisely, they have used the PBE0 hybrid functional and the 6-311+G(2d,p) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.02.13}} + +@article{LeG12, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Maury, Olivier and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:27:04 +0000}, + Date-Modified = {2014-11-06 14:14:18 +0000}, + Doi = {10.1039/C1CP22396H}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {157-164}, + Publisher = {The Royal Society of Chemistry}, + Title = {Aza-Boron-Dipyrromethene Dyes: TD-DFT Benchmarks, Spectral Analysis and Design of Original Near-IR Structures}, + Url = {http://dx.doi.org/10.1039/C1CP22396H}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Mas13b, + Author = {J. Massue and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2013-05-05 09:25:50 +0000}, + Date-Modified = {2013-05-05 09:25:57 +0000}, + Journal = {New J. Chem.}, + Owner = {chibani-s}, + Pages = {1224--1230}, + Timestamp = {2013.03.21}, + Volume = {37}, + Year = {2013}} + +@article{Er13, + Author = {J. Er and M. Tang and C. Chia and H. Liew , M. Vendrell and Y. Chang}, + Date-Added = {2013-05-05 09:05:34 +0000}, + Date-Modified = {2013-05-05 09:05:48 +0000}, + Journal = {Chem. Sci.}, + Owner = {chibani-s}, + Pages = {2168--2176}, + Timestamp = {2013.03.14}, + Title = {MegaStokes BODIPY-triazoles as environmentally sensitive turn-on fluorescent dyes}, + Volume = {4}, + Year = {2013}} + +@article{Dut12, + Abstract = { Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV--visible absorbance spectrum of μ-[Fe(III)PPIX]2O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV--visible absorbance spectra of H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX]2O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV--visible and MCD spectra. Computed UV--visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H2O--Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX]2O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV--visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves a mixture of π→π* and π→dÏ€ charge transfer transitions. The Q-band and charge transfer bands appear to amalgamate into a mixed low energy envelope consisting of excitations with heavily admixed π→π* and charge transfer transitions. }, + Author = {Kuter, David and Venter, Gerhard A. and Naidoo, Kevin J. and Egan, Timothy J.}, + Date-Added = {2013-04-17 08:32:14 +0000}, + Date-Modified = {2013-04-17 08:32:25 +0000}, + Doi = {10.1021/ic301154e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301154e}, + Journal = {Inorg. Chem.}, + Number = {19}, + Pages = {10233-10250}, + Title = {Experimental and Time-Dependent Density Functional Theory Characterization of the UV--Visible Spectra of Monomeric and μ-Oxo Dimeric Ferriprotoporphyrin IX}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301154e}} + +@article{War12, + Author = {Warnan, J. and Favereau, L. and Meslin, F. and Severac, M. and Blart, E. and Pellegrin, Y. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2013-04-17 08:21:57 +0000}, + Date-Modified = {2013-04-17 08:22:47 +0000}, + Journal = {ChemSusChem}, + Pages = {1568--1577}, + Title = {Diketopyrrolopyrrole--Porphyrin Conjugates as Broadly Absorbing Sensitizers for Dye-Sensitized Solar Cells}, + Volume = {5}, + Year = {2012}} + +@article{Bar09b, + Author = {Barone, V. and Bloino, J. and Biczysko, M. and Santoro, F.}, + Date-Added = {2013-04-05 09:48:51 +0000}, + Date-Modified = {2013-04-05 09:49:36 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {540--545}, + Title = {Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems}, + Volume = {5}, + Year = {2009}} + +@article{Blo08, + Author = {Bloino, J. and Biczysko, M. and Crescenzi, O. and Barone, V.}, + Date-Added = {2013-04-05 09:48:04 +0000}, + Date-Modified = {2013-04-05 09:48:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case}, + Volume = {128}, + Year = {2008}} + +@article{Xu13, + Author = {Xu, S. and Evans, R. E. and Liu, T. and Zhang, G. and Demas, J. N. and Trindle, C. O. and Fraser, C. L.}, + Date-Added = {2013-04-04 06:52:27 +0000}, + Date-Modified = {2013-04-04 06:53:49 +0000}, + Journal = {Inorg. Chem.}, + Pages = {3597--3610}, + Title = {Aromatic Difluoroboron $\beta$-Diketonate Complexes: Effects of $\pi$-Conjugation and Media on Optical Properties}, + Volume = {52}, + Year = {2013}} + +@article{Tan02, + Author = {Nobuyuki Tanaka and Chie Okabe and Kenji Sakota and Tuyoshi Fukaminato and Tsuyoshi Kawai and Masahiro Irie and Alexander Goldberg and Shinichirou Nakamura and Hiroshi Sekiya}, + Date-Added = {2013-03-22 10:21:05 +0000}, + Date-Modified = {2013-03-22 10:21:05 +0000}, + Doi = {10.1016/S0022-2860(02)00316-2}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Fluorescence}, + Number = {1--3}, + Pages = {113 - 118}, + Title = {Electronic Spectrum of a Photochromic Diarylethene Derivative in a Supersonic Free Jet. Internal Conversion from S$_2$(1B) to S$_1$(2A)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Volume = {616}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0022-2860(02)00316-2}} + +@article{Alo13, + Abstract = {We investigate an inverse (I) dithienylethene{,} the bis(3{,}5dimethyl-2-thienyl) perfluorocyclopentene using absorption{,} emission and NMR spectroscopies as well as state-of-art first-principle (TDDFT) calculations. First{,} we find in addition to the expected antiparallel AP1 and parallel P2 conformers{,} a new stable antiparallel conformer AP3{,} but its energy too high to be significantly populated at working temperature. More importantly{,} we demonstrate that{,} instead of an equal proportion of AP and P conformer as in normal (N) diarylethenes{,} the AP conformer is present in large excess. This result is confirmed by both a DFT thermodynamical analysis and temperature-dependent NMR experiments modelized with a AP1[leftrightarrow]P2 fast interconversion model. With the latter{,} the relative populations are estimated to be ca. 3/1 for AP1/P2. Furthermore{,} the 0-0 energies simulated with a model that accounts for both vibrational and state-specific media effects of the ground and the excited states{,} indicate that AP1 and P2 have very similar absorption signatures while only the P2 conformer should give rise to emission. Eventually{,} within excited state manifold{,} important topological points along the ring-closure reaction coordinate{,} and more specifically the unprecedented S1(opt) of the closed isomer{,} have been identified.}, + Author = {Aloise, Stephane and Sliwa, Michel and Buntinx, Guy and Delbaere, Stephanie and Perrier, Aurelie and Maurel, Francois and Jacquemin, Denis and Takeshita, Michinori}, + Date-Added = {2013-03-22 10:20:51 +0000}, + Date-Modified = {2013-09-06 10:33:31 +0000}, + Doi = {10.1039/C3CP43806F}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {17}, + Pages = {6226--6234}, + Publisher = {The Royal Society of Chemistry}, + Title = {Do Inverse Dithienylethene Behave as Normal One ? A Joint Spectroscopic and Theoretical Investigation}, + Url = {http://dx.doi.org/10.1039/C3CP43806F}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43806F}} + +@article{Chi12a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Maury, O. and Andraud, C. and Jacquemin , D.}, + Date-Added = {2013-03-22 07:27:40 +0000}, + Date-Modified = {2014-05-05 16:14:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3303--3313}, + Title = {On the Computation of Adaiabtic Energies in Aza-Boron-Dipyrromethene Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Avi13, + Author = {Avila Ferrer, F. J. and Cerezo, J. and Stendardo, E. and Improta, R. and Santoro, F.}, + Date-Added = {2013-03-08 14:24:30 +0000}, + Date-Modified = {2013-10-31 15:17:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2072--2082}, + Title = {Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation}, + Volume = {9}, + Year = {2013}} + +@article{Gis95, + Author = {van Gisbergen, S. J. A. and Snijders, J. G.}, + Date-Added = {2013-03-07 15:58:13 +0000}, + Date-Modified = {2013-03-07 15:59:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9347--9354}, + Volume = {103}, + Year = {1995}} + +@article{Per12, + Author = {Perrier, A. and Maurel, F. and Jacquemin, D.}, + Date-Added = {2013-02-25 10:17:49 +0000}, + Date-Modified = {2013-02-25 10:19:06 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1173--1182}, + Title = {Single Molecule Multiphotochromism with Diarylethenes}, + Volume = {45}, + Year = {2012}} + +@manual{Cas06, + Address = {San Francisco}, + Author = {Case, D. A. and Darden, T. A. and Cheatham III, T. E. and Simmerling, C. L. and Wang, J. and Duke, R. E. and Luo, R. and Merz, K. M. and Pearlman, D. A. and Crowley, M. and Walker, R. C. and Zhang, W. and Wang, B. and Jayik, S. and Rotberg, A. and Seabra, G. and Wong, K. F. and Paesani, F. and Wu, X. and Brozell, S. and Tsui, V. and Gohlke, H. and Yang, L. and Tan, C. and Mongan, J. and Hornak, V. and Cui, G. and Beroza, P. and Mathews, D. H. and Schafmesiter, C. and Roos, W. S. and Kollman, P. A.}, + Date-Added = {2013-02-25 09:10:28 +0000}, + Date-Modified = {2013-02-25 09:16:04 +0000}, + Organization = {University of California}, + Title = {AMBER 9}, + Year = {2006}} + +@article{Wan04b, + Author = {Wang, J. and Wolf, R. M. and Caldwell, J. W. and Kollman, P. A. and Case, D. A.}, + Date-Added = {2013-02-25 09:08:07 +0000}, + Date-Modified = {2013-02-25 09:09:03 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1157-1174}, + Title = {Development and testing of a general amber force field}, + Volume = {25}, + Year = {1994}} + +@book{Ulr12b, + Address = {New York}, + Author = {Ullrich, C.}, + Date-Added = {2013-02-12 08:15:33 +0000}, + Date-Modified = {2014-01-27 19:47:07 +0000}, + Publisher = {Oxford University Press}, + Series = {Oxford Graduate Texts}, + Title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, + Year = {2012}} + +@article{Cha12, + Abstract = { The UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are computed at the density functional theory level and the time dependent density functional level of theory. The effects of the solvent, here water, have been taken into account, by polarizable continuum methods and by a hybrid quantum-mechanics/molecular-mechanics approach combined with molecular dynamics. The effects of the solvent have been decomposed in geometric, electrostatic, and polarization of the environment. The principal transitions have been analyzed by means of natural transition orbitals. }, + Author = {Chantzis, Agisilaos and Very, Thibaut and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-02-08 07:47:31 +0000}, + Date-Modified = {2013-02-08 07:47:41 +0000}, + Doi = {10.1021/ct300129c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300129c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {1536-1541}, + Title = {Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300129c}} + +@article{Fra11, + Author = {D. Frath and S. Azizi and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:38:12 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {3414--3417}, + Timestamp = {2013.01.16}, + Title = {Facile Synthesis of Highly Fluorescent Boranil Complexes}, + Volume = {13}, + Year = {2011}} + +@article{Fra12, + Author = {D. Frath and S. Azizi and G. Ulrich and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:42:47 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4774-4777}, + Timestamp = {2013.01.16}, + Title = {Chemistry on Boranils: An Entry to Functionalized Fluorescent Dyes}, + Volume = {14}, + Year = {2012}} + +@article{Mas12, + Author = {J. Massue and D. Frath and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:18 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {230-233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Luminescent 2-(20-Hydroxyphenyl)benzoxazole (HBO) Borate Complexes}, + Volume = {14}, + Year = {2012}} + +@article{Zho08c, + Author = {Y. Zhou and Y. Xiao and S. Chi and X. Qian}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:40 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {633-636}, + Timestamp = {2013.01.16}, + Title = {Isomeric Boron-Fluorine Complexes with Donor-Acceptor Architecture: Strong Solid/Liquid Fluorescence and Large Stokes Shift}, + Volume = {10}, + Year = {2008}} + +@article{Sin13, + Author = {R. S. Singh and M. Yadav and R. K. Gupta and R. Pandey and D. S. Pandey}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:45:57 +0000}, + Journal = {Dalton Trans.}, + Owner = {chibani-s}, + Pages = {1696-1707}, + Timestamp = {2013.01.16}, + Title = {Luminescent N,O-chelated chroman-BF2 complexes: structural variants of BODIPY}, + Volume = {42}, + Year = {2013}} + +@article{San12b, + Author = {M. Santra and H. Moon and M. Park and T. lee and Y. K. Kim and K. H. Ahn}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:57:22 +0000}, + Journal = {Chem. Eur. J.}, + Owner = {chibani-s}, + Pages = {9886-9893}, + Timestamp = {2013.01.16}, + Title = {Dramatic Substituent Effects on the Photoluminescence of Boron Complexes of 2-(Benzothiazol-2-yl)phenols}, + Volume = {18}, + Year = {2012}} + +@article{Yan11b, + Author = {X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:47:22 +0000}, + Journal = {Acta Cryst. E}, + Owner = {chibani-s}, + Pages = {o1049-}, + Timestamp = {2013.01.16}, + Title = {Difluoro[2-(quinolin-2-yl)phenolato]- borane}, + Volume = {67}, + Year = {2011}} + +@article{Ma12, + Author = {R. Ma and Q. Yao and X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:48:26 +0000}, + Journal = {J. Fluor. Chem.}, + Owner = {chibani-s}, + Pages = {93-98}, + Timestamp = {2013.01.16}, + Title = {Synthesis, characterization and photoluminescence properties of strong fluorescent BF2 complexes bearing (2-quinolin-2-yl)phenol ligands}, + Volume = {137}, + Year = {2012}} + +@article{Cui06, + Author = {Y. Cui and S. Wang}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:09 +0000}, + Journal = {J. Org. Chem.}, + Owner = {chibani-s}, + Pages = {6485-6496}, + Timestamp = {2013.01.16}, + Title = {Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence}, + Volume = {71}, + Year = {2006}} + +@article{Zho10b, + Author = {Y. Zhou and J. Kim and M. Kim and W. Son and S.Han and H. Kim and S. Han and Y. Kim and C. Lee and S. Kim and D. Kim and J. Kim and J. Yoon}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:51 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {1272-1275}, + Timestamp = {2013.01.16}, + Title = {Novel Bi-Nuclear Boron Complex with Pyrene Ligand: Red-Light Emitting as well as Electron Transporting Material in Organic Light-Emitting Diodes}, + Volume = {12}, + Year = {2010}} + +@article{Fen08, + Author = {J. Feng and B. Liang and D. Wang and L. Xue and X. Li}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:50:49 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4437-4440}, + Timestamp = {2013.01.16}, + Title = {Novel Fluorescent Dyes with Fused Perylene Tetracarboxlic Diimide and BODIPY Analogue Structures}, + Volume = {10}, + Year = {2008}} + +@article{Tok10, + Author = {Y. Tokoro and A. Nagai and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:53:37 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6229-6233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of ?-Conjugated Polymers Containing Organoboron Benzo[h]quinolate in the Main Chain}, + Volume = {43}, + Year = {2010}} + +@article{Nag08, + Author = {Y. Nagata and H. Otaka and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:03 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {737-740}, + Timestamp = {2013.01.16}, + Title = {Synthesis of New Main-Chain-Type Organoboron Quinolate Polymer Linked on Quinolate Ligand}, + Volume = {41}, + Year = {2008}} + +@article{Nag07, + Author = {Y. Nagata and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:25 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6-8}, + Timestamp = {2013.01.16}, + Title = {Main-Chain-Type Organoboron Quinolate Polymers: Synthesis and Photoluminescence Properties}, + Volume = {40}, + Year = {2007}} + +@article{Tok09, + Author = {Y. Tokoro and A. Nagai and K. Kokado and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:55 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {2988-2993}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the ?-Conjugated Polymer Main-Chain}, + Volume = {42}, + Year = {2009}} + +@article{Wan05b, + Author = {X. Wang and M. Weck}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:55:20 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {7219-7224}, + Timestamp = {2013.01.16}, + Title = {Poly(styrene)-Supported Alq3 and BPh2q}, + Volume = {38}, + Year = {2005}} + +@article{Qin06, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:01:45 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {9041-9048}, + Timestamp = {2013.01.16}, + Title = {Synthesis and Characterization of Organoboron Quinolate Polymers with Tunable Luminescence Properties}, + Volume = {39}, + Year = {2006}} + +@article{Kai08, + Author = {P. F. Kaiser and J. M. White and C. A. Hutton}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:08 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {chibani-s}, + Pages = {16450-16451}, + Timestamp = {2013.01.16}, + Title = {Enantioselective Preparation of a Stable Boronate Complex Stereogenic Only at Boron}, + Volume = {130}, + Year = {2008}} + +@article{Kap06, + Author = {S. Kappaun and S. Rentenberger and A. Pogantsch and E. Zojer and K. Mereiter and G. Trimmel and R. Saf and K. C. Moller and F. Stelzer and C. Slugovc}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:29 +0000}, + Journal = {Chem. Mater}, + Owner = {chibani-s}, + Pages = {3539-3547}, + Timestamp = {2013.01.16}, + Title = {Organoboron Quinolinolates with Extended Conjugated Chromophores: Synthesis, Structure, and Electronic and Electroluminescent Properties}, + Volume = {18}, + Year = {2006}} + +@article{Hew12, + Author = {P. Hewavitharanage and P. Nzeata and J. Wiggins}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:13 +0000}, + Journal = {Eur. J. Chem.}, + Owner = {chibani-s}, + Pages = {13-16}, + Timestamp = {2013.01.16}, + Title = {Synthesis of an EBODIPY based fluorescent Copolymer containing organoboron quinolate units}, + Volume = {3}, + Year = {2012}} + +@article{Qin06b, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:41 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {5227-5230}, + Timestamp = {2013.01.16}, + Title = {Luminescence Tuning of Organoboron Quinolates through Substituent Variation at the 5-Position of the Quinolato Moiety}, + Volume = {8}, + Year = {2006}} + +@article{Dal12, + Abstract = {This article describes a series of nine complexes of boron difluoride with 2′-hydroxychacone derivatives. These dyes were synthesized very simply and exhibited intense NIR emission in the solid state. Complexation with boron was shown to impart very strong donor--acceptor character into the excited state of these dyes, which further shifted their emission towards the NIR region (up to 855 nm for dye 5 b, which contained the strongly donating triphenylamine group). Strikingly, these optical features were obtained for crystalline solids, which are characterized by high molecular order and tight packing, two features that are conventionally believed to be detrimental to luminescence in organic crystals. Remarkably, the emission of light from the Ï€-stacked molecules did not occur at the expense of the emission quantum yield. Indeed, in the case of pyrene-containing dye 4, for example, a fluorescence quantum yield of about 15 % with a fluorescence emission maximum at 755 nm were obtained in the solid state. Moreover, dye 3 a and acetonaphthone-based compounds 1 b, 2 b, and 3 b showed no evidence of degradation as solutions in CH2Cl2 that contained EtOH. In particular, solutions of brightly fluorescent compound 3 a (brightness: ε×Φf=45 000 M--1 cm--1) could be stored for long periods without any detectable changes in its optical properties. All together, these new dyes possess a set of very interesting properties that make them promising solid-state NIR fluorophores for applications in materials science.}, + Author = {D'Al{\'e}o, Anthony and Gachet, David and Heresanu, Vasile and Giorgi, Michel and Fages, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-02-07 08:20:13 +0000}, + Date-Modified = {2016-05-27 09:34:46 +0000}, + Doi = {10.1002/chem.201201812}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chalcones, chromophores, dyes/pigments, near-infrared emission}, + Pages = {12764--12772}, + Publisher = {WILEY-VCH Verlag}, + Title = {Efficient NIR-Light Emission from Solid-State Complexes of Boron Difluoride with 2′-Hydroxychalcone Derivatives}, + Url = {http://dx.doi.org/10.1002/chem.201201812}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201201812}} + +@article{Mas13, + Author = {Massue, J. and Frath, D. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2013-01-29 14:02:49 +0000}, + Date-Modified = {2013-07-07 19:07:35 +0000}, + Journal = {Chem. Eur. J.}, + Number = {17}, + Pages = {5375--5386}, + Title = {Synthesis of Luminescent Ethynyl-Extended Regioisomers of Borate Complexes Based on 2-(2'-Hydroxyphenyl)Benzoxazole (HBO)}, + Volume = {19}, + Year = {2013}} + +@article{Con28, + Author = {Condon, E.}, + Date-Added = {2013-01-23 19:42:15 +0000}, + Date-Modified = {2013-01-23 19:42:23 +0000}, + Journal = {Phys. Rev.}, + Owner = {charaf-eddin-a}, + Pages = {858-872}, + Timestamp = {2013.01.23}, + Title = {Nuclear motions associated with electron transitions in diatomic molecules}, + Volume = {32}, + Year = {1928}} + +@article{Lou02, + Author = {Lou, Y. and Chang, J. and Jorgensen, J. and Lemal, D. M.}, + Date-Added = {2013-01-23 19:26:33 +0000}, + Date-Modified = {2013-01-23 19:27:13 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {charaf-eddin-a}, + Pages = {15302--15307}, + Timestamp = {2012.10.31}, + Volume = {124}, + Year = {2002}} + +@article{Avi12, + Author = {Avila Ferrer, F. J. and Santoro, F.}, + Date-Added = {2013-01-23 19:08:25 +0000}, + Date-Modified = {2013-01-23 19:09:02 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {39}, + Pages = {13549--13563}, + Title = {Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra}, + Volume = {14}, + Year = {2012}} + +@article{Spe, + Date-Added = {2013-01-23 09:38:08 +0000}, + Date-Modified = {2013-01-23 09:38:08 +0000}, + Owner = {charaf-eddin-a}, + Timestamp = {2012.10.31}, + Title = {Spectra available at http://omlc.ogi.edu/spectra/PhotochemCAD/ and at http://www.fluorophores.tugraz.at/}} + +@article{Neb12, + Author = {Ben Nebgen and Frank Lee Emmert and III and Lyudmila V. Slipchenko}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:41:08 +0000}, + Doi = {10.1063/1.4747336}, + Eid = {084112}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; sparse matrices; vibrational states; vibronic states}, + Number = {8}, + Numpages = {12}, + Pages = {084112}, + Publisher = {AIP}, + Title = {Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane}, + Url = {http://link.aip.org/link/?JCP/137/084112/1}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/137/084112/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747336}} + +@article{Rod11, + Author = {Jan Roden and Alexander Eisfeld and Matthieu Dvorak and Oliver Bunermann and Frank Stienkemeier}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:40:57 +0000}, + Doi = {10.1063/1.3526749}, + Eid = {054907}, + Journal = {J. Chem. Phys.}, + Keywords = {drops; excitons; helium; organic semiconductors; spectral line breadth; vibrational modes; vibrational states; vibronic states}, + Number = {5}, + Numpages = {12}, + Pages = {054907}, + Publisher = {AIP}, + Title = {Vibronic line shapes of PTCDA oligomers in helium nanodroplets}, + Url = {http://link.aip.org/link/?JCP/134/054907/1}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/134/054907/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3526749}} + +@article{Gut09, + Author = {Guthmuller, J and Zutterman, F. and Champagne, B.}, + Date-Added = {2013-01-22 15:38:30 +0000}, + Date-Modified = {2013-01-22 15:42:35 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154302}, + Title = {Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer}, + Volume = {131}, + Year = {2009}} + +@article{Pol08b, + Author = {Pollet, R. and Brenner, V.}, + Date-Added = {2013-01-19 05:51:18 +0000}, + Date-Modified = {2013-01-19 05:51:54 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {307--312}, + Title = {Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine}, + Volume = {121}, + Year = {2008}} + +@article{Zwi08, + Author = {Zwijnenburg, M. A. and Sousa, C. and Sokol, A. A. and Bromley, S. T.}, + Date-Added = {2013-01-19 05:44:16 +0000}, + Date-Modified = {2013-01-19 05:45:12 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {014706}, + Title = {Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods}, + Volume = {129}, + Year = {2008}} + +@article{Mac12, + Author = {Mach, P. and Budzak, S. and Medved', M. and Kysel, O.}, + Date-Added = {2013-01-19 05:10:55 +0000}, + Date-Modified = {2013-01-19 05:11:39 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1268--1271}, + Title = {Theoretical analysis of charge-transfer electronic spectra of methylated benzenes---TCNE complexes including solvent effects: approaching experiment}, + Volume = {131}, + Year = {2010}} + +@article{Kro12, + Author = {Kronik, L. and Stein, T. and Refaely-Ambrason, S. and Baer, R.}, + Date-Added = {2013-01-19 04:35:30 +0000}, + Date-Modified = {2013-01-19 04:36:24 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1515--1531}, + Title = {Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals}, + Volume = {8}, + Year = {2012}} + +@article{Ter08, + Author = {Terenziani, F. and Katan, Claudine and Badaeva, E. A. and Tretiak, S. and Blanchard-Desce, M.}, + Date-Added = {2013-01-19 04:32:12 +0000}, + Date-Modified = {2013-01-19 04:33:14 +0000}, + Journal = {Adv. Mater.}, + Pages = {4641--4678}, + Title = {Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments}, + Volume = {20}, + Year = {2008}} + +@article{Man12b, + Author = {Manzhos, S. and Segawa, H. and Yamashita, K.}, + Date-Added = {2013-01-19 04:26:17 +0000}, + Date-Modified = {2013-01-19 04:27:05 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {51--56}, + Title = {Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells}, + Volume = {527}, + Year = {2012}} + +@article{Reg12, + Author = {van Regemorter, T. and Guillaume, M. and Fuchs, A. and Lennartz, C. and Geskin, V. and Beljonne, D. and Cornil, J.}, + Date-Added = {2013-01-19 04:14:15 +0000}, + Date-Modified = {2013-01-19 04:15:17 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {174708}, + Title = {Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces}, + Volume = {137}, + Year = {2012}} + +@article{Nit12, + Author = {Nitta, H. and Kawata, I.}, + Date-Added = {2013-01-19 04:10:41 +0000}, + Date-Modified = {2013-01-19 04:11:33 +0000}, + Journal = {Chem. Phys.}, + Pages = {93--99}, + Title = {A close inspection of the charge-transfer excitation by TDDFT with various functionals: An application of orbital- and density-based analyses}, + Volume = {405}, + Year = {2012}} + +@article{Gri03b, + Author = {Grimme, S. and Parac, M.}, + Date-Added = {2013-01-19 02:54:35 +0000}, + Date-Modified = {2013-01-19 02:57:06 +0000}, + Journal = {ChemPhysChem}, + Pages = {292--295}, + Title = {Substantial Errors from TimeDependent Density Functional Theory for the Calculation of Excited States of Large Systems}, + Volume = {3}, + Year = {2003}} + +@article{Dre03, + Author = {Dreuw, A. and Weisman, J. L. and Head-Gordon, M.}, + Date-Added = {2013-01-19 02:32:41 +0000}, + Date-Modified = {2013-01-19 02:36:13 +0000}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2943--2946}, + Title = {Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange}, + Volume = {119}, + Year = {2003}} + +@article{Lia03, + Author = {Liao, M. S. and Lu, Y. and Scheiner, S.}, + Date-Added = {2013-01-19 02:26:49 +0000}, + Date-Modified = {2013-01-19 02:27:36 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {623--631}, + Title = {Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes}, + Volume = {24}, + Year = {2003}} + +@article{Liu11b, + Author = {Liu, W. and Settels, V. and Harbach, P. H. P. and Dreuw, A. and Fink, D. W. and Engels, B.}, + Date-Added = {2013-01-18 20:43:47 +0000}, + Date-Modified = {2013-01-18 20:45:03 +0000}, + Journal = {J. Comput. Chem.}, + Number = {9}, + Pages = {1971--1981}, + Title = {Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates}, + Volume = {32}, + Year = {2011}} + +@article{Kow10b, + Author = {Kowalczyk, T. and Yost, S. R. and Van Voorhis, T.}, + Date-Added = {2013-01-18 20:34:52 +0000}, + Date-Modified = {2013-01-18 20:35:41 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {054128}, + Title = {Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes}, + Volume = {134}, + Year = {2011}} + +@article{Li12b, + Author = {Li, Z. and Liu, W.}, + Date-Added = {2013-01-18 20:26:55 +0000}, + Date-Modified = {2013-01-18 20:27:25 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {024107}, + Title = {Theoretical and numerical assessments of spin-flip time-dependent density functional theory}, + Volume = {136}, + Year = {2012}} + +@article{Ber12, + Author = {Bernard, Y. A. and Shao, Y. and Krylov, A. I.}, + Date-Added = {2013-01-18 20:02:39 +0000}, + Date-Modified = {2013-01-18 20:03:15 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {204103}, + Title = {Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals}, + Volume = {136}, + Year = {2012}} + +@article{Lee12, + Author = {Lee, M. J. and Balanay, M. P. and Kim, D. H.}, + Date-Added = {2013-01-18 19:32:05 +0000}, + Date-Modified = {2013-01-18 19:33:02 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1269--1280}, + Title = {Molecular design of distorted push--pull porphyrins for dye-sensitized solar cells}, + Volume = {131}, + Year = {2012}} + +@article{Tay10, + Author = {Taylor, D. J. and Paterson, M. J.}, + Date-Added = {2013-01-18 19:23:30 +0000}, + Date-Modified = {2013-01-18 19:24:29 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {204302}, + Title = {Calculations of the low-lying excited states of the TiO2 molecule}, + Volume = {133}, + Year = {2010}} + +@article{Won10, + Author = {Wong, B. M. and Hsied, T. H.}, + Date-Added = {2013-01-18 19:19:53 +0000}, + Date-Modified = {2013-01-18 19:20:25 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3794--3712}, + Title = {Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory}, + Volume = {6}, + Year = {2010}} + +@article{Zie12, + Author = {Ziegler, T. and Krykunov, M. and Cullen, J.}, + Date-Added = {2013-01-18 14:52:51 +0000}, + Date-Modified = {2013-01-18 14:53:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {124107}, + Title = {The implementation of a self-consistent constricted variational density functional theory for the description of excited states}, + Volume = {136}, + Year = {2012}} + +@article{Fab08, + Author = {Fabian, J. and Hartmann, H.}, + Date-Added = {2013-01-18 09:21:37 +0000}, + Date-Modified = {2013-01-18 09:22:03 +0000}, + Journal = {Dyes Pigm.}, + Number = {2}, + Pages = {126--139}, + Title = {Chromophores of neutral and dicationic thiophene-based oligomers - A study by first-principle methods}, + Volume = {79}, + Year = {2008}} + +@article{Fab06b, + Author = {Fabian, J. and Komiha, N. and Linguerri, R. and Rosmus, P.}, + Date-Added = {2013-01-18 09:17:04 +0000}, + Date-Modified = {2013-01-18 09:17:53 +0000}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Number = {1-3}, + Pages = {63--69}, + Title = {The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory}, + Volume = {801}, + Year = {2006}} + +@article{Hue08, + Author = {Huenerbein, R. and Grimme, S.}, + Date-Added = {2013-01-17 21:55:06 +0000}, + Date-Modified = {2013-01-17 21:55:54 +0000}, + Journal = {Chem. Phys.}, + Pages = {362-371}, + Title = {Time-dependent density functional study of excimers and exciplexes of organic molecules}, + Volume = {343}, + Year = {2008}} + +@article{Nak06, + Author = {Nakata, A. and Imamura, A. and Otsuka, Y. and Nakai, H.}, + Date-Added = {2013-01-17 21:44:38 +0000}, + Date-Modified = {2013-01-17 21:45:21 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {094105}, + Title = {Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional}, + Volume = {124}, + Year = {2006}} + +@article{Toz99, + Author = {Tozer, D. J. and Handy, N. C.}, + Date-Added = {2013-01-17 21:25:05 +0000}, + Date-Modified = {2013-01-17 21:26:51 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {106--113}, + Title = {Excitation energies of benzene from Kohn-Sham theory}, + Volume = {20}, + Year = {1999}} + +@article{Mat01c, + Author = {Matsuzawa, N. N. and Ishitani, A. and Dixon, D. A. and Uda, T.}, + Date-Added = {2013-01-17 19:40:54 +0000}, + Date-Modified = {2013-01-17 19:41:57 +0000}, + Journal = {J. Phys. Chem. 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Quantum Chem.}, + Pages = {131--138}, + Title = {Excitation Energies of Molecules by Time-Dependent Density Functional Theory Based on Effective Exact Exchange Kohn--Sham Potentials}, + Volume = {91}, + Year = {2003}} + +@article{Sch00c, + Author = {Schipper, P. R. T. and Gritsenko, O. V. and van Gisbergen, S. J. A. and Baerends, E. J.}, + Date-Added = {2013-01-17 18:38:43 +0000}, + Date-Modified = {2013-01-17 18:41:03 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {1344--1352}, + Title = {Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials}, + Volume = {112}, + Year = {2000}} + +@article{Ise12, + Author = {Isegawa, Miho and Peverati, Roberto and Truhlar, Donald G.}, + Date-Added = {2013-01-17 15:50:18 +0000}, + Date-Modified = {2016-01-06 13:06:50 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244104}, + Title = {Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies}, + Volume = {137}, + Year = {2012}} + +@article{Yan11, + Author = {Yang, K. and Peverati, R. and Truhlar, D. G. and Valero, R.}, + Date-Added = {2013-01-17 14:58:38 +0000}, + Date-Modified = {2013-01-21 08:36:34 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {044118}, + Title = {Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time- dependent DFT}, + Volume = {135}, + Year = {2011}} + +@article{Liu11d, + Author = {Liu, J. and Liang, W. Z.}, + Date-Added = {2013-01-17 13:37:15 +0000}, + Date-Modified = {2018-01-16 10:20:45 +0000}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184111}, + Title = {Analytical Approach for the Excited-State Hessian in Time-Dependent Density Functional Theory: Formalism, Implementation, and Performance}, + Volume = {135}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Cha06c, + Author = {Champagne, B. and Guillaume, M. and Zutterman, F.}, + Date-Added = {2013-01-17 12:47:21 +0000}, + Date-Modified = {2013-01-17 12:48:00 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {1-3}, + Pages = {105--109}, + Title = {TDDFT investigation of the optical properties of cyanine dyes}, + Volume = {425}, + Year = {2006}} + +@article{Dad12, + Author = {Daday, C. and Smart, S. and Booth, G. H. and Alavi, A. and Filippi, C.}, + Date-Added = {2013-01-17 12:10:09 +0000}, + Date-Modified = {2013-01-17 12:10:48 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4441--4451}, + Title = {Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question}, + Volume = {8}, + Year = {2012}} + +@article{Lis11, + Author = {List, N. H. and Olsen, J. M. and Rocha-Rinza, T. and Christiansen, O. and Kongsted, J.}, + Date-Added = {2013-01-17 08:45:19 +0000}, + Date-Modified = {2013-01-17 08:46:11 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {789--800}, + Title = {Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models}, + Volume = {112}, + Year = {2011}} + +@article{Bok12, + Author = {Bokarev, S. I. and Bokareva, O. S. and Kuhn, O.}, + Date-Added = {2013-01-17 08:44:22 +0000}, + Date-Modified = {2013-01-17 08:45:11 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {214305}, + Title = {Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+}, + Volume = {136}, + Year = {2012}} + +@article{Val12, + Author = {Valieve, R. R. and Cherepanov, P. and Artyukhov, V. Y. and Sundholm, D.}, + Date-Added = {2013-01-17 08:41:55 +0000}, + Date-Modified = {2013-01-17 08:42:41 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {11508--11517}, + Title = {Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin}, + Volume = {14}, + Year = {2012}} + +@article{Liu10, + Author = {Liu, F. and Gan, Z. and Shao, Y. and Hsu, C. P. and Dreuw, A. and Head-Gordon, M. and Miller, B. T. and Brooks, B. R. and Yu, J. G. and Furlani, T. R. and Kong, J.}, + Date-Added = {2013-01-17 08:29:17 +0000}, + Date-Modified = {2017-04-26 13:07:04 +0000}, + Journal = {Mol. Phys.}, + Number = {19--20}, + Pages = {2791--2800}, + Title = {A Parallel Implementation of the Analytic Nuclear Gradient for Time-Dependent Density Functional Theory Within the Tamm--Dancoff Approximation}, + Volume = {108}, + Year = {2010}} + +@article{Shu10, + Author = {Shukla, M. K. and Leszczynski, J.}, + Date-Added = {2013-01-17 08:21:26 +0000}, + Date-Modified = {2013-01-17 08:22:04 +0000}, + Journal = {Mol. Phys.}, + Number = {21--23}, + Pages = {3131--3146}, + Title = {Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study}, + Volume = {108}, + Year = {20010}} + +@article{Tap09, + Author = {Tapavicza, E. and Tavernelli, I. and Rothlisberger, U.}, + Date-Added = {2013-01-17 08:11:00 +0000}, + Date-Modified = {2013-01-17 08:11:30 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9595--9602}, + Title = {Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor-Acceptor Molecule}, + Volume = {113}, + Year = {2009}} + +@article{Ang09, + Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.}, + Date-Added = {2013-01-17 08:08:43 +0000}, + Date-Modified = {2018-04-25 09:01:00 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {287--298}, + Title = {A Multireference $n$-electron Valence State Perturbation Theory Study of the Electronic Spectrum of $s$-tetrazine}, + Volume = {123}, + Year = {2009}} + +@article{Kin08, + Author = {King, R. A.}, + Date-Added = {2013-01-17 07:56:47 +0000}, + Date-Modified = {2013-01-17 07:57:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {5727--5733}, + Title = {On the Accuracy of Computed Excited-State Dipole Moments}, + Volume = {112}, + Year = {2008}} + +@article{Kur07, + Author = {Kurashige, Y. and Nakajima, T. and Kurashige, S. and Hirao, K. and Nishikitani, Y.}, + Date-Added = {2013-01-17 07:51:04 +0000}, + Date-Modified = {2013-01-17 07:51:55 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {5544--5548}, + Title = {Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells}, + Volume = {111}, + Year = {2007}} + +@article{Aqu06, + Author = {Aquino, A. J. A. and Barbatti, M. and Lischka, H.}, + Date-Added = {2013-01-17 07:48:59 +0000}, + Date-Modified = {2013-01-17 07:49:33 +0000}, + Journal = {ChemPhysChem}, + Pages = {2089--2096}, + Title = {Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study}, + Volume = {7}, + Year = {2006}} + +@article{Ima06, + Author = {Imamura, A. and Nakai, H.}, + Date-Added = {2013-01-16 19:49:00 +0000}, + Date-Modified = {2013-01-16 19:49:50 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {297--303}, + Volume = {419}, + Year = {2006}} + +@article{Zha98, + Author = {Zhang, Y. and Yang, W.}, + Date-Added = {2013-01-16 19:46:42 +0000}, + Date-Modified = {2013-01-16 19:47:14 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {890--890}, + Title = {Comment on ``Generalized Gradient Approximation Made Simple''}, + Volume = {80}, + Year = {1998}} + +@article{Men05, + Author = {Menconi, G. and Kaltsoyannis, N.}, + Date-Added = {2013-01-16 19:44:19 +0000}, + Date-Modified = {2013-01-16 19:44:58 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {64--68}, + Title = {Time dependent DFT study of the electronic transition energies of RuO(4)and OsO4}, + Volume = {415}, + Year = {2005}} + +@article{Wan12, + Author = {Wanko, M. and Garcia-Risueno, P. and Rubio, A.}, + Date-Added = {2013-01-16 19:28:22 +0000}, + Date-Modified = {2013-01-16 19:29:25 +0000}, + Journal = {Phys. Status Solidi B}, + Number = {2}, + Pages = {392--400}, + Title = {Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods}, + Volume = {249}, + Year = {2012}} + +@article{Sza12b, + Author = {Szalay, P. G. and Watson, T. and Perera, A. and Lotrich, V. F. and Fogarasi, G. and Bartlett, R. J.}, + Date-Added = {2013-01-16 19:07:38 +0000}, + Date-Modified = {2013-01-16 19:08:41 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {35}, + Pages = {8851--8860}, + Title = {Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases}, + Volume = {116}, + Year = {2012}} + +@article{Leu94, + Author = {van Leeuwen, R. and Baerends, E. J.}, + Date-Added = {2013-01-16 19:00:04 +0000}, + Date-Modified = {2013-01-16 19:03:04 +0000}, + Journal = {Phys. Rev. A}, + Pages = {2421--2431}, + Volume = {49}, + Year = {1194}} + +@article{Cas98, + Author = {Casida, M. E. and Jamorski, C. and Casida, K. C. and Salahub, D. R.}, + Date-Added = {2013-01-16 18:58:57 +0000}, + Date-Modified = {2013-01-16 19:02:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4439--4449}, + Title = {Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold}, + Volume = {108}, + Year = {1998}} + +@article{Guo12, + Author = {Guo, H. B. and He, F. and Gu, B. and Liang, L. and Smith, J.C.}, + Date-Added = {2013-01-16 18:29:54 +0000}, + Date-Modified = {2013-01-16 18:30:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {11870--11879}, + Title = {Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives}, + Volume = {116}, + Year = {2012}} + +@article{Dev12, + Author = {Dev, P. and Agrawal, S. and English, N. J.}, + Date-Added = {2013-01-16 16:40:41 +0000}, + Date-Modified = {2013-01-16 16:41:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224301}, + Title = {Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes}, + Volume = {136}, + Year = {2012}} + +@article{Pea12, + Author = {Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2013-01-16 15:54:08 +0000}, + Date-Modified = {2013-01-16 15:54:41 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {9783---9789}, + Title = {Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT}, + Volume = {116}, + Year = {2012}} + +@article{Sau11, + Author = {Sauri, V. and Serrano-Andr\`es, L. and Moughal Shahi, A. R. and Gagliardi, L. and Vancoillie, S. and Pierloot, K.}, + Date-Added = {2013-01-16 12:31:29 +0000}, + Date-Modified = {2013-01-16 12:32:43 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {153--168}, + Title = {Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study}, + Volume = {7}, + Year = {2011}} + +@article{Ngu11, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-16 12:06:55 +0000}, + Date-Modified = {2013-01-16 12:07:36 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {074109}, + Title = {The performance and relationship among range-separated schemes for density functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Gon12, + Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.}, + Date-Added = {2013-01-16 10:10:59 +0000}, + Date-Modified = {2013-01-16 10:11:32 +0000}, + Journal = {ChemPhysChem}, + Pages = {28--51}, + Title = {Progress and Challenges in the Calculation of Electronic Excited States}, + Volume = {13}, + Year = {2012}} + +@article{Kup13, + Abstract = { The excitation energies and gradients in the ground and the first excited state of a novel donor--(Ï€-bridge)--acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with an increased amount of exact exchange provide the best estimation of the ground and excited state properties. While B3LYP fails to predict the excitation energies due to its intrinsic problems in describing charge transfer (CT) states, the long-range corrected CAM-B3LYP and M06-2X functionals deliver good agreement with the experimental UV/vis absorption spectrum. The calculation of resonance Raman intensity patterns is used to discern which ground and excited state gradients are best. The results clearly evidence that both CAM-B3LYP and RASSCF excited state gradients and energies in combination with CAM-B3LYP ground state gradients are appropriate to describe the CT state of this push--pull chromophore. }, + Author = {Kupfer, Stephan and Guthmuller, Julien and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-01-16 10:01:44 +0000}, + Date-Modified = {2013-01-16 10:01:58 +0000}, + Doi = {10.1021/ct3009057}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct3009057}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {543-554}, + Title = {An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor--Acceptor Dye Assisted by Resonance Raman Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct3009057}} + +@article{Ngu10, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-15 21:17:29 +0000}, + Date-Modified = {2013-01-15 21:18:18 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2247--2255}, + Title = {Analytical Energy Gradients of Coulomb- Attenuated Time-Dependent Density Functional Methods for Excited States}, + Volume = {110}, + Year = {2010}} + +@article{Cra08, + Author = {Crawford, T. D. and Stephens, P. J.}, + Date-Added = {2013-01-15 21:02:15 +0000}, + Date-Modified = {2013-01-15 21:02:53 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1339--1345}, + Title = {Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules}, + Volume = {112}, + Year = {2008}} + +@article{Bat12, + Author = {Bates, J. E. E. and Furche, F.}, + Date-Added = {2013-01-15 20:46:04 +0000}, + Date-Modified = {2013-01-15 20:46:44 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Title = {Harnessing the meta-generalized gradient approximation for time-dependent density functional theory}, + Volume = {137}, + Year = {2012}} + +@article{Tao08, + Author = {Tao, J. and Tretiak, S. and Zhu, J. X.}, + Date-Added = {2013-01-15 19:55:38 +0000}, + Date-Modified = {2013-01-15 19:56:41 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084110}, + Title = {Performance of a nonempirical meta--generalized gradient approximation density functional for excitation energies}, + Volume = {128}, + Year = {2008}} + +@article{Zha07b, + Author = {Zhang, G. and Musgrave, C. B.}, + Date-Added = {2013-01-15 19:48:17 +0000}, + Date-Modified = {2013-01-15 19:49:00 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {1554--1561}, + Title = {Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations}, + Volume = {111}, + Year = {2007}} + +@article{Ste12, + Author = {Stendardo, E. and Ferrer, F. A. and Santoro, F. and Improta, R.}, + Date-Added = {2013-01-15 15:22:47 +0000}, + Date-Modified = {2013-01-15 15:23:31 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4483--4493}, + Title = {Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations}, + Volume = {8}, + Year = {2012}} + +@article{Kit12, + Author = {Kityk, A. V.}, + Date-Added = {2013-01-15 15:08:22 +0000}, + Date-Modified = {2013-01-15 15:09:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {3048--3055}, + Title = {Absorption and Fluorescence Spectra of Heterocyclic Isomers from Long-Range-Corrected Density Functional Theory in Polarizable Continuum Approach}, + Volume = {116}, + Year = {2012}} + +@article{Sza12, + Author = {Szalay, P. G. and Watson, T. and Perera, A. and Lotrich, V. F. and Bartlett, R. J.}, + Date-Added = {2013-01-15 14:53:58 +0000}, + Date-Modified = {2013-01-15 14:55:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {6702--6710}, + Title = {Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck--Condon Region}, + Volume = {116}, + Year = {2012}} + +@article{Tim08, + Author = {Timerghazin, Q. K. and Carlson, H. J. and Liang, C. and Campbell, R. E. and Brown, A.}, + Date-Added = {2013-01-15 14:45:36 +0000}, + Date-Modified = {2013-01-15 14:46:36 +0000}, + Journal = {J. Phys. Chem. B}, + Pages = {2533--2541}, + Title = {Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores}, + Volume = {112}, + Year = {2008}} + +@article{Hel08, + Author = {Hellweg, A. and Gr\"un, S. A. and H\"attig, C.}, + Date-Added = {2013-01-15 14:29:02 +0000}, + Date-Modified = {2017-04-26 13:09:34 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4119--4127}, + Title = {Benchmarking the Performance of Spin-Component Scaled CC2 in Ground and Electronically Excited States}, + Volume = {10}, + Year = {2008}} + +@article{Ino08, + Abstract = {Subporphyrin is a ring-contracted porphyrin congener consisting of three pyrrolic subunits domed in a C3 symmetric bowl arrangement. Subporphyrin had long been elusive until the first synthesis of tribenzosubporphine in 2006. Shortly after{,} synthetic protocols of subpyriporphyrin{,} meso-aryl-substituted subporphyrins{,} and meso-aryl substituted subchlorins were developed. Subporphyrins display interesting properties including distinct aromaticity arising from 14[small pi]-electronic conjugation{,} green fluorescence{,} and strong influences of meso-aryl substituents on the electronic network of the macrocycle. Besides the rational synthetic routes{,} an unexpected route to a specific subporphyrin from a [32]heptaphyrin(1.1.1.1.1.1.1) was discovered via a thermal extrusion reaction upon Cu(ii)-B(iii) cooperative metallation. In this Perspective{,} we review recent progress on subporphyrin chemistry and unprecedented ring-splitting reactions of medium size expanded porphyrins that are triggered upon metallation.}, + Author = {Inokuma, Yasuhide and Osuka, Atsuhiro}, + Date-Added = {2013-01-11 12:11:26 +0000}, + Date-Modified = {2013-01-11 12:11:29 +0000}, + Doi = {10.1039/B719808F}, + Issue = {19}, + Journal = {Dalton Trans.}, + Pages = {2517-2526}, + Publisher = {The Royal Society of Chemistry}, + Title = {Subporphyrins: emerging contracted porphyrins with aromatic 14[small pi]-electronic systems and bowl-shaped structures: rational and unexpected synthetic routes}, + Url = {http://dx.doi.org/10.1039/B719808F}, + Volume = {0}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B719808F}} + +@article{Par12, + Abstract = { Porphyrins are tetrapyrrolic 18 Ï€ electron conjugated macrocycles with wide applications that range from materials to medicine. Expanded porphyrins, synthetic analogues of porphyrins that contain more than 18 Ï€ electrons in the conjugated pathway, have an increased number of pyrroles or other heterocyles or multiple meso-carbon bridges. The expanded porphyrins have attracted tremendous attention because of unique features such as anion binding or transport that are not present in porphyrins. Expanded porphyrins exhibit wide applications that include their use in the coordination of large metal ions, as contrasting agents in magnetic resonance imaging (MRI), as sensitizers for photodynamic therapy (PDT) and as materials for nonlinear optical (NLO) studies. Pentaphyrin 1, sapphyrin 2, and smaragdyrin 3 are expanded porphyrins that include five pyrroles or heterocyclic rings. They differ from each other in the number of bridging carbons and direct bonds that connect the five heterocyclic rings. Sapphyrins were the first stable expanded porphyrins reported in the literature and remain one of the most extensively studied macrocycles. The strategies used to synthesize sapphyrins are well established, and these macrocycles are versatile anion binding agents. They possess rich porphyrin-like coordination chemistry and have been used in diverse applications. This Account reviews developments in smaragdyrin chemistry. Although smaragdyrins were discovered at the same time as sapphyrins, the chemistry of smaragdyrins remained underdeveloped because of synthetic difficulties and their comparative instability. Earlier efforts resulted in the isolation of stable β-substituted smaragdyrins and meso-aryl isosmaragdyrins. Recently, researchers have synthesized stable meso-aryl smaragdyrins by [3 + 2] oxidative coupling reactions. These results have stimulated renewed research interest in the exploration of these compounds for anion and cation binding, energy transfer, fluorescent sensors, and their NLO properties. Recently reported results on smaragdyrin macrocycles have set the stage for further synthetic studies to produce stable meso-aryl smaragdyrins with different inner cores to study their properties and potential for various applications. }, + Author = {Pareek, Yogita and Ravikanth, M. and Chandrashekar, T. K.}, + Date-Added = {2013-01-11 12:04:27 +0000}, + Date-Modified = {2013-11-25 11:25:21 +0000}, + Doi = {10.1021/ar300136s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar300136s}, + Journal = {Acc. Chem. Res.}, + Number = {10}, + Pages = {1801-1816}, + Title = {Smaragdyrins: Emeralds of Expanded Porphyrin Family}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar300136s}} + +@article{Roz13, + Author = {Roznyatovskiy, V. V. and Lee, C. H. and Sessler, J. L.}, + Date-Added = {2013-01-11 12:01:06 +0000}, + Date-Modified = {2013-01-11 12:01:53 +0000}, + Journal = {Chem. Soc. Rev.}, + Pages = {10.1039/C2CS35418G}, + Title = {Ï€-Extended isomeric and expanded porphyrins}, + Year = {2013}} + +@article{Esn13, + Author = {Esnal, I. and Banuelos, J. and Lopez Arbeloa, I. and Costela, A. and Garcia-Moreno, I. and Garzon, M. and Agarrabeitia, A. R. and Ortis, M. J.}, + Date-Added = {2013-01-04 18:20:01 +0000}, + Date-Modified = {2013-01-04 18:21:41 +0000}, + Journal = {RSC Adv.}, + Pages = {1547--1556}, + Title = {Nitro and amino BODIPYS: crucial substituents to modulate their photonic behavior}, + Volume = {3}, + Year = {2013}} + +@article{Wan13, + Author = {Wang, B. and Li, P. and Yu, F. and Song, P. and Sun, X. and Yang, S. and Lou, Z. and Han, K.}, + Date-Added = {2013-01-04 18:17:36 +0000}, + Date-Modified = {2013-01-04 18:18:25 +0000}, + Journal = {Chem. Commun.}, + Pages = {1014--1016}, + Title = {A reversible fluorescence probe based on Se--BODIPY for the redox cycle between HClO oxidative stress and H2S repair in living cells}, + Volume = {49}, + Year = {2013}} + +@article{Swa13, + Author = {Swamy P, C. A. and Mukherjee, P. and Thilafae, P.}, + Date-Added = {2013-01-04 18:14:52 +0000}, + Date-Modified = {2013-02-11 20:22:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {993--995}, + Title = {Dual emissive borane--BODIPY dyads: molecular conformation control over electronic properties and fluorescence response towards fluoride ions}, + Volume = {49}, + Year = {2013}} + +@article{Ni13, + Author = {Ni, Y. and Zeng, W. and Huang, K. W. and Wu, J.}, + Date-Added = {2013-01-04 18:13:01 +0000}, + Date-Modified = {2013-02-11 15:31:38 +0000}, + Journal = {Chem. Commun.}, + Pages = {1217--1219}, + Title = {Benzene-fused BODIPYs: synthesis and the impact of fusion mode}, + Volume = {49}, + Year = {2013}} + +@article{Wak13, + Author = {Wakamiya, A. and Murakami, T. and Yamaguchi, S.}, + Date-Added = {2012-12-17 14:38:40 +0000}, + Date-Modified = {2013-02-07 19:14:20 +0000}, + Journal = {Chem. Sci.}, + Pages = {1002--1007}, + Title = {Benzene-fused BODIPY and fully-fused BODIPY dimer: impacts of the ring-fusing at the b bond in the BODIPY skeleton}, + Volume = {4}, + Year = {2013}} + +@article{Jia12b, + Author = {Jiang, X. D. and Zhang, H. and Zhang, Y. and Zhao, W.}, + Date-Added = {2012-12-17 09:19:00 +0000}, + Date-Modified = {2012-12-17 09:19:42 +0000}, + Journal = {Tetrahedron}, + Pages = {9795--9801}, + Title = {Development of non-symmetric thiophene-fused BODIPYs}, + Volume = {68}, + Year = {2012}} + +@article{Pam12, + Author = {Pamuk, M. and Algi, F.}, + Date-Added = {2012-12-17 09:10:44 +0000}, + Date-Modified = {2012-12-17 09:11:08 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {7010--7012}, + Title = {Synthesis of a novel on/off fluorescent cadmium(II) probe}, + Volume = {53}, + Year = {2012}} + +@article{Mad13, + Author = {Madhu, S. and Kumar Basu, S. and Jadhav, S. and Ravikanth, M.}, + Date-Added = {2012-12-17 09:08:13 +0000}, + Date-Modified = {2012-12-17 09:09:06 +0000}, + Journal = {Analyst}, + Pages = {299--306}, + Title = {3,5-Diformyl-borondipyrromethene for selective detection of cyanide anion}, + Volume = {138}, + Year = {2013}} + +@article{Poi12b, + Author = {Poirel, A. and De Nicola, A. and Ziessel, R.}, + Date-Added = {2012-12-17 08:56:25 +0000}, + Date-Modified = {2012-12-17 08:57:08 +0000}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {5696--5699}, + Title = {Oligothienyl-BODIPYs: Red and Near-Infrared Emitters}, + Volume = {14}, + Year = {2012}} + +@misc{zzz-BO-4, + Date-Added = {2012-12-16 10:36:45 +0000}, + Date-Modified = {2012-12-16 10:38:42 +0000}, + Note = {The state-specific calculation with the copper structure did not converged to physically meaningful results, showing the limits of our approach in the present case.}} + +@article{Sha13, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Kovtun, Y. P.}, + Date-Added = {2012-12-13 10:36:09 +0000}, + Date-Modified = {2013-02-11 15:32:14 +0000}, + Journal = {Org. Biomol. Chem.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {835--841}, + Title = {3,5-Bis(acetaldehyde) substituted BODIPY}, + Volume = {11}, + Year = {2013}} + +@misc{zzz-BO-2, + Date-Added = {2012-12-11 07:59:47 +0000}, + Date-Modified = {2012-12-11 07:59:47 +0000}, + Note = {Determined from vertical absorption calculations at the PCM(SS,neq) level. The anionic form does not significantly emit experimentally so that one cannot determine a neaningful experimental AFCP reference.}} + +@article{zzz, + Date-Added = {2012-12-11 07:59:36 +0000}, + Date-Modified = {2012-12-11 07:59:40 +0000}} + +@article{Cos04, + Author = {Coskun, A. and Akkaya, E. U.}, + Date-Added = {2012-12-11 07:40:53 +0000}, + Date-Modified = {2012-12-13 16:25:56 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {4947--4949}, + Title = {Difluorobora-s-diazaindacene dyes as highly selective dosimetric reagents for fluoride anions}, + Volume = {45}, + Year = {2004}} + +@article{Gul12, + Author = {R. Guliyev and S. Ozturk and E. Sahin and E. U. Akkaya}, + Date-Added = {2012-12-11 07:39:24 +0000}, + Date-Modified = {2012-12-11 07:39:32 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {6}, + Pages = {1528--1531}, + Title = {Expanded Bodipy Dyes: Anion Sensing Using a Bodipy Analog with an Additinal Difluoroboron Bridge}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAUQXJjaGl2ZS9Cb2RpcHktOS5wZGZPEQFKAAAAAAFKAAIAAAhVU0IgRElTSwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQkQAAf////8MQm9kaXB5LTkucGRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA/////wAAAABQREYgQ0FSTwABAAMAAAoCSVMAAAAAAAAAAAAAAAAAB0FyY2hpdmUAAAIAMi86Vm9sdW1lczpVU0IgRElTSzpCaWIgQk9ESVBZOkFyY2hpdmU6Qm9kaXB5LTkucGRmAA4AGgAMAEIAbwBkAGkAcAB5AC0AOQAuAHAAZABmAA8AEgAIAFUAUwBCACAARABJAFMASwASACAvQmliIEJPRElQWS9BcmNoaXZlL0JvZGlweS05LnBkZgATABEvVm9sdW1lcy9VU0IgRElTSwD//wAAAAgADQAaACQAOwAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAGJ}, + Bdsk-File-2 = {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}} + +@article{Web12, + Abstract = {Four linear {\oe}{\"A}-conjugated systems with 1,3-diethyl-1,3,2-benzodiazaborolyl [C6H4(NEt)2B] as a {\oe}{\"A}-donor at one end and dimesitylboryl (BMes2) as a {\oe}{\"A}-acceptor at the other end were synthesized. These unusual push‚{\"A}{\`\i}pull systems contain phenylene ({\^O}£{\o}1,4-C6H4{\^O}£{\o}; 1), biphenylene ({\^O}£{\o}4,4‚{\"A}≤-(1,1‚{\"A}≤-C6H4)2{\^O}£{\o}; 2), thiophene ({\^O}£{\o}2,5-C4H2S{\^O}£{\o}; 3), and dithiophene ({\^O}£{\o}5,5‚{\"A}≤-(2,2‚{\"A}≤-C4H2S)2{\^O}£{\o}; 4) as {\oe}{\"A}-conjugated bridges and different types of three-coordinate boron moieties serving as both {\oe}{\"A}-donor and {\oe}{\"A}-acceptor. Molecular structures of 2, 3, and 4 were determined by single-crystal X-ray diffraction. Photophysical studies on these systems reveal blue-green fluorescence in all compounds. The Stokes shifts for 1, 2, and 3 are notably large at 7820‚{\"A}{\`\i}9760‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 5430‚{\"A}{\`\i}6210‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane, whereas the Stokes shift for 4 is significantly smaller at 5510‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 2450‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane. Calculations on model systems 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤ show the HOMO to be mainly diazaborolyl in character and the LUMO to be dominated by the empty p orbital at the boron atom of the BMes2 group. However, there are considerable dithiophene bridge contributions to both orbitals in 4‚{\"A}≤. From the experimental data and MO calculations, the {\oe}{\"A}-electron-donating strength of the 1,3-diethyl-1,3,2-benzodiazaborolyl group was found to lie between that of methoxy and dimethylamino groups. TD-DFT calculations on 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤, using B3LYP and CAM-B3LYP functionals, provide insight into the absorption and emission processes. B3LYP predicts that both the absorption and emission processes have strong charge-transfer character. CAM-B3LYP which, unlike B3LYP, contains the physics necessary to describe charge-transfer excitations, predicts only a limited amount of charge transfer upon absorption, but somewhat more upon emission. The excited-state (S1) geometries show the borolyl group to be significantly altered compared to the ground-state (S0) geometries. This borolyl group reorganization in the excited state is believed to be responsible for the large Stokes shifts in organic systems containing benzodiazaborolyl groups in these and related compounds.}, + Author = {Weber, Lothar and Eickhoff, Daniel and Marder, Todd B. and Fox, Mark A. and Low, Paul J. and Dwyer, Austin D. and Tozer, David J. and Schwedler, Stefanie and Brockhinke, Andreas and Stammler, Hans-Georg and Neumann, Beate}, + Date-Added = {2012-12-04 14:43:20 +0000}, + Date-Modified = {2012-12-04 14:43:32 +0000}, + Doi = {10.1002/chem.201102059}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {charge transfer, density functional calculations, diazaborole, donor‚{\"A}{\`\i}acceptor systems, luminescence}, + Number = {5}, + Pages = {1369--1382}, + Publisher = {WILEY-VCH Verlag}, + Title = {Experimental and Theoretical Studies on Organic D-{\oe}{\"A}-A Systems Containing Three-Coordinate Boron Moieties as both {\oe}{\"A}-Donor and {\oe}{\"A}-Acceptor}, + Url = {http://dx.doi.org/10.1002/chem.201102059}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201102059}} + +@article{Zho12, + Author = {Zhou, P. and Liu, J. and Yang, S. and Chen, J. and Han, K. and He, G.}, + Date-Added = {2012-12-04 14:37:47 +0000}, + Date-Modified = {2012-12-04 14:40:39 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15191--15198}, + Title = {The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives}, + Volume = {14}, + Year = {2012}} + +@article{Yoo08, + Author = {Yoo, S. and Zahariev, F. and Sok, S. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JCP, + Pages = {144112}, + Title = {Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach}, + Volume = {129}, + Year = {2008}} + +@article{DeF11, + Author = {DeFusco, A. and Minezawa, N. and Slipchenko, L.V. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:21:24 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2184--2192}, + Title = {Modeling solvent effects on electronic excited states}, + Volume = {2}, + Year = {2011}} + +@article{Sok11, + Author = {Sok, S. and Willow, S.Y. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JPCA, + Number = {35}, + Pages = {9801--9809}, + Title = {Solvent-Induced Shift of the Lowest Singlet $\pi$→ $\pi$* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method}, + Volume = {115}, + Year = {2011}} + +@article{Van10, + Author = {Vanommeslaeghe, K. and Hatcher, E. and Acharya, C. and Kundu, S. and Zhong, S. and Shim, J. and Darian, E. and Guvench, O. and Lopes, P. and Vorobyov, I. and others}, + Date-Added = {2012-12-04 13:04:46 +0000}, + Date-Modified = {2012-12-04 13:04:54 +0000}, + Journal = JCC, + Number = {4}, + Pages = {671--690}, + Title = {CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields}, + Volume = {31}, + Year = {2010}} + +@article{Lop12, + Abstract = { The sensitivity of vibronic calculations to electronic structure methods and basis sets is explored and compared to accurate relative intensities of the vibrational bands of phenylacetylene in the S1(A1B2) ↠S0(X1A1) transition. To provide a better measure of vibrational band intensities, the spectrum was recorded by cavity ringdown absorption spectroscopy up to energies of 2000 cm--1 above the band origin in a slit jet sample. The sample rotational temperature was estimated to be about 30 K, but the vibrational temperature was higher, permitting the assignment of many vibrational hot bands. The vibronic structure of the electronic transition was simulated using a combination of time-dependent density functional theory (TD-DFT) electronic structure codes, Franck--Condon integral calculations, and a second-order vibronic model developed previously [Johnson, P. M.; Xu, H. F.; Sears, T. J. J. Chem. Phys.2006, 125, 164331]. The density functional theory (DFT) functionals B3LYP, CAM-B3LYP, and LC-BLYP were explored. The long-range-corrected functionals, CAM-B3LYP and LC-BLYP, produced better values for the equilibrium geometry transition moment, but overemphasized the vibronic coupling for some normal modes, while B3LYP provided better-balanced vibronic coupling but a poor equilibrium transition moment. Enlarging the basis set made very little difference. The cavity ringdown measurements show that earlier intensities derived from resonance-enhanced multiphoton ionization (REMPI) spectra have relative intensity errors. }, + Author = {Lopez, Gary V. and Chang, Chih-Hsuan and Johnson, Philip M. and Hall, Gregory E. and Sears, Trevor J. and Markiewicz, Beatrice and Milan, Mariana and Teslja, Alexey}, + Date-Added = {2012-12-04 12:53:42 +0000}, + Date-Modified = {2012-12-04 12:54:05 +0000}, + Doi = {10.1021/jp302936h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp302936h}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {6750-6758}, + Title = {What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1--S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp302936h}} + +@article{Die03, + Author = {Dierdrich, C. and Grimme, S.}, + Date-Added = {2012-12-04 12:22:24 +0000}, + Date-Modified = {2013-01-17 07:37:39 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {2524--2539}, + Title = {Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra}, + Volume = {107}, + Year = {2003}} + +@article{Ozl09, + Author = {Ozlem, S. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:30 +0000}, + Date-Modified = {2012-12-04 06:59:30 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/ozlem_2009a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Photodynamic therapy}, + Owner = {bleguenn}, + Pages = {48-49}, + Timestamp = {2012.12.03}, + Title = {Thinking Outside the Silicon Box: Molecular AND Logic As an Additional Layer of Selectivity in Singlet Oxygen Generation for Photodynamic Therapy}, + Volume = {131}, + Year = {2009}} + +@article{Bur11d, + Author = {Bura, T. and Ziessel, R.}, + Comment = {P}, + Date-Added = {2012-12-04 06:59:23 +0000}, + Date-Modified = {2012-12-04 06:59:23 +0000}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bura_2011a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Dyes}, + Owner = {bleguenn}, + Pages = {3072-3075}, + Timestamp = {2011.07.18}, + Title = {Water-Soluble Phosphonate-Substituted BODIPY Derivatives with Tunable Emission Channels}, + Volume = {13}, + Year = {2011}} + +@article{Tah07, + Author = {Tahtaoui, C. and Thomas, C. and Rohmer, F. and Klotz, P. and Duportail, G. and M{\'e}ly, Y. and Bonnet, D. and Hibert, M.}, + Date-Added = {2012-12-04 06:59:18 +0000}, + Date-Modified = {2012-12-04 06:59:18 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/tahtaoui_2007a.pdf:PDF}, + Journal = {J. Org. Chem.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {269-272}, + Timestamp = {2012.12.03}, + Title = {Convenient Method To Access New 4,4-Dialkoxyand 4,4-Diaryloxy-diaza-s-indacene Dyes: Synthesis and Spectroscopic Evaluation}, + Volume = {72}, + Year = {2007}} + +@article{Oli10, + Author = {Olivier, J.-H. and Haefele, A. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2012-12-04 06:59:12 +0000}, + Date-Modified = {2012-12-04 06:59:12 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/olivier_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {408-411}, + Timestamp = {2012.12.03}, + Title = {Borondipyrromethene Dyes with Pentane-2,4-dione Anchors}, + Volume = {12}, + Year = {2010}} + +@article{Erb09, + Author = {Erbas, S. and Gorgulu, A. and Kocakusakogullari, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:04 +0000}, + Date-Modified = {2012-12-04 06:59:04 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/erbas_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Owner = {bleguenn}, + Pages = {4956-4958}, + Timestamp = {2012.12.03}, + Title = {Non-covalent functionalized SWNTs as delivery agents for novel Bodipy-based potential PDT sensitizers}, + Year = {2009}} + +@article{Flo12, + Author = {Florian, A. and Mayoral, M. J. and Stepanenko, V. and Fernandez, G.}, + Date-Added = {2012-12-04 06:58:57 +0000}, + Date-Modified = {2012-12-04 06:58:57 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/florian_2012a.pdf:PDF}, + Journal = {Chem. Eur. J.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {14957-14961}, + Timestamp = {2012.12.03}, + Title = {Alternated Stacks of Nonpolar Oligo(p-phenyleneethynylene)-BODIPY** Systems}, + Volume = {18}, + Year = {2012}} + +@article{Bur12, + Author = {Bura, T. and Leclerc, N. and Fall, S. and Leveque, P. and Heiser, T. and Retailleau, P. and Rihn, S. and Mirloup, A. and Ziessel, R.}, + Date-Added = {2012-12-04 06:58:52 +0000}, + Date-Modified = {2012-12-04 07:00:51 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/bura_2012a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {17404-17407}, + Timestamp = {2012.11.28}, + Title = {High-Performance Solution-Processed Solar Cells and Ambipolar Behavior in Organic Field-Effect Transistors with Thienyl-BODIPY Scaffoldings}, + Volume = {134}, + Year = {2012}} + +@article{Lee10, + Author = {Lee, C. Y. and Hupp, J. T.}, + Date-Added = {2012-12-04 06:58:44 +0000}, + Date-Modified = {2012-12-04 06:58:44 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/lee_2010a.pdf:PDF}, + Journal = {Langmuir}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3760-3765}, + Timestamp = {2012.12.03}, + Title = {Dye Sensitized Solar Cells: TiO2 Sensitization with a Bodipy-Porphyrin Antenna System}, + Volume = {26}, + Year = {2010}} + +@article{Kol10, + Author = {Kolemen, S. and Cakmak, Y. and Erten-Ela, S. and Altay, Y. and Brendel, J. and Thelakkat, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:58:38 +0000}, + Date-Modified = {2012-12-04 06:58:38 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/kolemen_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3812-3815}, + Timestamp = {2012.12.03}, + Title = {Solid-State Dye-Sensitized Solar Cells Using Red and Near-IR Absorbing Bodipy Sensitizers}, + Volume = {12}, + Year = {2010}} + +@article{Rou09b, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-12-04 06:58:33 +0000}, + Date-Modified = {2012-12-04 06:58:33 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/rousseau_2009b.pdf:PDF}, + Journal = {J. Mater. Chem.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {2298-2300}, + Timestamp = {2012.12.03}, + Title = {Multi-donor molecular bulk heterojunction solar cells: improving conversion efficiency by synergistic dye combinations}, + Volume = {19}, + Year = {2009}} + +@article{For09, + Author = {Forgie, J. C. and Skabara, P. J. and Stibor, I. and Vilela, F. and Vobecka, Z.}, + Date-Added = {2012-12-04 06:58:26 +0000}, + Date-Modified = {2012-12-04 06:58:26 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/forgie_2009a.pdf:PDF}, + Journal = {Chem. Mater.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {1784-1786}, + Timestamp = {2012.12.03}, + Title = {New Redox Stable Low Band Gap Conjugated Polymer Based on an EDOT-BODIPY-EDOT Repeat Unit}, + Volume = {21}, + Year = {2009}} + +@article{Hat05, + Author = {Hattori, S. and Ohkubo, K. and Urano, Y. and Sunahara, H. and Nagano, T. and Wada, Y. and Tkachenko, N. V. and Lemmetyinen, H. and Fukuzumi, S.}, + Date-Added = {2012-12-04 06:58:14 +0000}, + Date-Modified = {2012-12-04 06:58:14 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/hattori_2006a.pdf:PDF}, + Journal = {J. Phys. Chem. B}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {15368-15375}, + Timestamp = {2012.12.03}, + Title = {Charge Separation in a Nonfluorescent Donor-Acceptor Dyad Derived from Boron Dipyrromethene Dye, Leading to Photocurrent Generation}, + Volume = {109}, + Year = {2005}} + +@article{Car10d, + Author = {Caricato, M. and Trucks, G.W. and Frisch, M.J. and Wiberg, K.B.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:59 +0000}, + Journal = JCTC, + Number = {2}, + Pages = {456--466}, + Publisher = {ACS Publications}, + Title = {Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?}, + Volume = {7}, + Year = {2010}} + +@article{Car10c, + Author = {Caricato, M. and Vreven, T. and Trucks, G.W. and Frisch, M.J.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:49 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {180--187}, + Title = {Oscillator strengths in ONIOM excited state calculations}, + Volume = {7}, + Year = {2010}} + +@article{And07, + Author = {Andrade, X. and Botti, S. and Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-12-03 18:37:06 +0000}, + Date-Modified = {2012-12-03 18:38:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184106}, + Title = {A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities}, + Volume = {126}, + Year = {2007}} + +@article{Goe09a, + Abstract = { Time-dependent double-hybrid density functional theory is applied to the calculation of the electronic circular dichroism (CD) spectra of molecules. The TD-B2PLYP method is based on vertical excitation energies obtained from its hybrid-GGA part B2LYP in a conventional TD-DFT linear response treatment and a CIS(D) type perturbation correction for these excited states. A new benchmark set of six representative organic molecules with a wide variety of different electronic character is introduced for this investigation. The simulated TD-B2PLYP spectra are compared to experiment and those computed with the TD-B2LYP (i.e., no CIS(D) correction) and TD-B3LYP methods. Vertical excitation energies at the perturbatively corrected level are, in the majority of cases, more accurate than, e.g., with TD-B3LYP. Relative band positions are also reproduced better. In one example, the high-energy CD bands are not computed with sufficient accuracy, which is attributed to an instability of the perturbation correction. Due to the inclusion of a large portion of ``exact'' exchange (53%) in B2PLYP, the spectra feature less artificially created excited states and CD bands than with TD-B3LYP. In all six examined cases, TD-B2PLYP gives qualitatively correct spectra, whereas the hybrid functionals sometimes show a more erratic behavior. Therefore, we can recommend the use of the new double-hybrid approach for the computation of CD and the prediction of absolute configurations of chiral molecules. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-12-03 18:25:09 +0000}, + Date-Modified = {2012-12-03 18:25:28 +0000}, + Doi = {10.1021/jp807366r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp807366r}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {767--776}, + Title = {Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807366r}} + +@article{Rud11, + Abstract = { A number of density functionals, including `pure' (nonhybrid) functionals, global hybrids, and range-separated hybrids, were used to calculate the electronic circular dichroism (CD) spectra of 10 tris-bidentate transition metal complexes. The results are compared to one another and to experimental CD spectra, in an effort to illustrate the shortcomings of particular approximations in time-dependent density functional theory (TDDFT). The use of an origin invariant formalism to calculate magnetic transition dipole moments with the help of gauge-including atomic orbitals (GIAOs) is also investigated. With valence basis sets of moderate flexibility, good agreement between GIAO results and rotatory strengths calculated from the dipole--velocity representation is obtained for selected test cases. Empirically broadened vertical CD spectra calculated with the global hybrid functionals B3LYP and PBE0 are found to agree overall the best with experimental CD spectra. }, + Author = {Rudolph, Mark and Autschbach, Jochen}, + Date-Added = {2012-12-03 18:08:47 +0000}, + Date-Modified = {2012-12-03 18:09:00 +0000}, + Doi = {10.1021/jp2093725}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2093725}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {14677-14686}, + Title = {Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2093725}} + +@article{Fri12a, + Abstract = {An implementation of two-photon absorption matrix elements using the approximate second-order coupled-cluster singles and doubles model CC2 is presented. In this implementation we use the resolution-of-the-identity approximation for the two-electron repulsion integrals to reduce the computational cost. To avoid storage of large arrays we introduce in addition a numerical Laplace transformation of orbital energy denominators for the response of the doubles amplitudes. The error due to the numerical Laplace transformation is found to be negligible. Using this new implementation{,} we performed a series of benchmark calculations on substituted benzene and azobenzene derivatives to get reference values for TD-DFT results. We show that results obtained with the Coulomb-attenuated B3LYP functional are in reasonable agreement with the coupled-cluster results{,} whereas other density functionals which do not have a long-range correction give considerably less accurate results. Applications to the AF240 dye molecule and a weakly bound molecular tweezer complex demonstrate that this new RI-CC2 implementation allows for the first time to compute two-photon absorption cross sections with a correlated wave function method for molecules with more than 70 atoms and to apply this method for benchmarking TD-DFT calculations on molecules which are of particular relevance for experimental studies of two-photon absorption.}, + Author = {Friese, Daniel H. and Hattig, Christof and Ruud, Kenneth}, + Date-Added = {2012-12-03 17:32:49 +0000}, + Date-Modified = {2012-12-03 17:32:53 +0000}, + Doi = {10.1039/C1CP23045J}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1175-1184}, + Publisher = {The Royal Society of Chemistry}, + Title = {Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation}, + Url = {http://dx.doi.org/10.1039/C1CP23045J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP23045J}} + +@article{Kni12, + Author = {S. Knippenberg and D. R. Rehn and M. Wormit and J. H. Starcke and I. L. Rusakova and A. B. Trofimov and A. Dreuw}, + Date-Added = {2012-12-03 17:31:04 +0000}, + Date-Modified = {2012-12-03 17:31:18 +0000}, + Doi = {10.1063/1.3682324}, + Eid = {064107}, + Journal = {J. Chem. Phys.}, + Keywords = {excited states; hydrogen compounds; molecule-photon collisions; organic compounds; photoexcitation; two-photon spectra; water}, + Number = {6}, + Numpages = {15}, + Pages = {064107}, + Publisher = {AIP}, + Title = {Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra}, + Url = {http://link.aip.org/link/?JCP/136/064107/1}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/136/064107/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3682324}} + +@article{Sre12, + Abstract = { For range-separated hybrid density functionals, the consequences of using system-specific range-separation parameters (γ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn--Sham density functional calculations satisfy the condition --εHOMO(N) = IP. For β-pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the γ ``tuning'' leads to improved results for β-pinene and the helicenes and does not do too much harm in other cases. }, + Author = {Srebro, Monika and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:16:10 +0000}, + Date-Modified = {2012-12-03 17:16:23 +0000}, + Doi = {10.1021/ct200764g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200764g}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {245-256}, + Title = {Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200764g}} + +@article{Sre11, + Abstract = { Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 104 deg cm2 dmol--1. The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation. }, + Author = {Srebro, Monika and Govind, Niranjan and de Jong, Wibe A. and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:11:49 +0000}, + Date-Modified = {2012-12-03 17:12:01 +0000}, + Doi = {10.1021/jp2055409}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2055409}, + Journal = {J. Phys. Chem. A}, + Number = {40}, + Pages = {10930-10949}, + Title = {Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2055409}} + +@article{Dup12, + Abstract = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Annote = {doi: 10.1021/jp211875r}, + Annote1 = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Author = {Dupont, C{\'e}line and Dumont, {\'E}lise and Jacquemin, Denis}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {2012/03/29}, + Date = {2012/02/29}, + Date-Added = {2012-12-03 17:10:16 +0000}, + Date-Modified = {2012-12-03 17:10:28 +0000}, + Doi = {10.1021/jp211875r}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp211875r}, + Month = {2012/12/03}, + Number = {12}, + Pages = {3237--3246}, + Publisher = {American Chemical Society}, + Title = {Superior Performance of Range-Separated Hybrid Functionals for Describing σ* â†ÏƒUV--Vis Signatures of Three-Electron Two-Center Anions}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1021/jp211875r}, + Volume = {116}, + Year = {2012}, + Year1 = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp211875r}} + +@article{Zha13a, + Author = {Zhao, C. and Wang, X. and Cao, J. and Feng, P. and Zhang, J. and Zhang, Y. and Yang, Y. and Yang, Z.}, + Date-Added = {2012-12-02 11:06:47 +0000}, + Date-Modified = {2012-12-02 11:07:44 +0000}, + Journal = {Dyes Pigm.}, + Pages = {328--332}, + Title = {BODIPY-based sulfoxide: Synthesis, photophysical characterization and response to benzenethiols}, + Volume = {96}, + Year = {2013}} + +@article{Mar01, + Author = {Marques, M. A. L. and Castro, A. and Rubio, A.}, + Date-Added = {2012-11-27 20:36:22 +0000}, + Date-Modified = {2012-12-03 17:31:49 +0000}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3006--3014}, + Title = {Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory}, + Volume = {115}, + Year = {2001}} + +@article{Kor11, + Author = {Kornobis, K. and Kumar, N. and Wong, B. M. and Lodowski, P. and Jaworska, M. and Andruniow, T. and Ruud, K. and Kozlowski, P. M.}, + Date-Added = {2012-11-27 20:30:34 +0000}, + Date-Modified = {2012-11-27 20:31:39 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1280--1292}, + Title = {Electronically Excited States of Vitamin B-12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods}, + Volume = {115}, + Year = {2011}} + +@article{Gut11, + Author = {Guthmuller, J}, + Date-Added = {2012-11-27 20:29:16 +0000}, + Date-Modified = {2012-11-27 20:29:48 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1082--1089}, + Title = {Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol}, + Volume = {7}, + Year = {2011}} + +@article{Aqu11, + Author = {Aquino, A. J. A. and Nachtigallova, D. and Hobza, P. and Truhlar, D. G. and Hattig, C. and Lischka, H.}, + Date-Added = {2012-11-27 20:27:39 +0000}, + Date-Modified = {2013-03-26 07:41:02 +0000}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1217--1227}, + Title = {The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study}, + Volume = {32}, + Year = {2011}} + +@article{Sen11c, + Author = {Send, R. and Kaila, V. R. I. and Sundholm, D.}, + Date-Added = {2012-11-27 20:25:33 +0000}, + Date-Modified = {2012-11-27 20:26:22 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2473--2484}, + Title = {Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores}, + Volume = {7}, + Year = {2011}} + +@article{Ref11, + Author = {Refaely-Ambrason, S. and Baer, R. and Kronik, L.}, + Date-Added = {2012-11-27 20:23:54 +0000}, + Date-Modified = {2012-11-27 20:24:36 +0000}, + Journal = {Phys. Rev. B}, + Number = {7}, + Pages = {075144}, + Title = {Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional}, + Volume = {84}, + Year = {2011}} + +@article{Gee12, + Author = {Geethalakshmi, K. R. and Ruiperez, F. and Knecht, S. and Ulgade, J. M. and Morese, M. D. and Infante, I.}, + Date-Added = {2012-11-27 20:14:42 +0000}, + Date-Modified = {2012-11-27 20:15:55 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {24}, + Pages = {8732--8741}, + Title = {An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools}, + Volume = {14}, + Year = {2012}} + +@article{Syz12, + Author = {Syzgantseva, O. A. and Tognetti, V. and Joubert, L. and Boulange, A. and Peixoto, P. A. and Leleu, S. and Franck, X.}, + Date-Added = {2012-11-27 20:09:05 +0000}, + Date-Modified = {2012-11-27 20:10:11 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8634--8643}, + Title = {Electronic Excitations in Epicocconone Analogues: TDDFT Methodological Assessment Guided by Experiment}, + Volume = {116}, + Year = {2012}} + +@article{Bar12, + Author = {Barboza, C. A. and Muniz Vazquez, P. A. and Carey, D. M. and Arratia-Perez, R.}, + Date-Added = {2012-11-27 20:06:54 +0000}, + Date-Modified = {2012-11-27 20:08:16 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {20}, + Pages = {3434--3438}, + Title = {A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene}, + Volume = {112}, + Year = {2012}} + +@article{Miu07, + Author = {Miura, M. and Aoki, Y. and Champagne, B.}, + Date-Added = {2012-11-27 15:02:16 +0000}, + Date-Modified = {2012-11-27 15:02:45 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084103}, + Title = {Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene}, + Volume = {127}, + Year = {2007}} + +@article{NAMD, + Author = {Phillips, J. C. and Braun, R. and Wang, W. and Gumbart, J. and Tajkhorshid, E. and Villa, E. and Chipot, C. and Skeel, R.D. and Kal\'e, L. and Schulten, K.}, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Journal = JCC, + Pages = {1781--1802}, + Title = {Scalable molecular dynamics with NAMD}, + Volume = {26}, + Year = {2005}} + +@misc{ParaChem, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Note = {https://www.paramchem.org}} + +@article{Man12, + Author = {Mangiatordi, G.F. and Bremond, E. and Adamo, C.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:37 +0000}, + Issue = {9}, + Journal = JCTC, + Pages = {3082--3088}, + Title = {DFT and proton transfer reactions: a benchmark study on structure and kinetics}, + Volume = {8}, + Year = {2012}} + +@article{Nac12, + Author = {Nachimuthu, S. and Gao, J. and Truhlar, D.G.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:32 +0000}, + Issue = {9}, + Journal = CP, + Pages = {3082--3088}, + Title = {A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries}, + Volume = {8}, + Year = {2012}} + +@article{Jur06, + Author = {Jure{\v{c}}ka, P. and {\v{S}}poner, J. and {\v{C}}ern{\`y}, J. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:53 +0000}, + Journal = PCCP, + Number = {17}, + Pages = {1985--1993}, + Title = {Benchmark database of accurate (MP2 and CCSD (T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs}, + Volume = {8}, + Year = {2006}} + +@article{Pod10, + Author = {Podeszwa, R. and Patkowski, K. and Szalewicz, K.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:48 +0000}, + Journal = PCCP, + Number = {23}, + Pages = {5974--5979}, + Title = {Improved interaction energy benchmarks for dimers of biological relevance}, + Volume = {12}, + Year = {2010}} + +@article{Rez11, + Author = {Rezac, J. and Riley, K.E. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:43 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2427--2438}, + Title = {S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures}, + Volume = {7}, + Year = {2011}} + +@article{Tak10, + Author = {Takatani, T. and Hohenstein, E.G. and Malagoli, M. and Marshall, M.S. and Sherrill, C.D.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:39 +0000}, + Journal = JCP, + Pages = {144104}, + Title = {Basis set consistent revision of the S22 test set of noncovalent interaction energies}, + Volume = {132}, + Year = {2010}} + +@article{Cur00, + Author = {Curtiss, L.A. and Raghavachari, K. and Redfern, P.C. and Pople, J.A.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:58 +0000}, + Journal = JCP, + Pages = {7374--7383}, + Title = {Assessment of Gaussian-3 and density functional theories for a larger experimental test set}, + Volume = {112}, + Year = {2000}} + +@article{Cur05b, + Author = {Curtiss, L.A. and Redfern, P.C. and Raghavachari, K.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:49 +0000}, + Journal = JCP, + Pages = {124107}, + Title = {Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies}, + Volume = {123}, + Year = {2005}} + +@article{Zha11c, + Author = {Zhang, I.Y. and Xu, X. and Jung, Y. and Goddard III, W.A.}, + Date-Added = {2012-11-22 13:59:41 +0000}, + Date-Modified = {2012-11-22 13:59:52 +0000}, + Journal = PNAS, + Number = {50}, + Pages = {19896--19900}, + Title = {A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz}, + Volume = {108}, + Year = {2011}} + +@article{Bec05a, + Author = {Becke, A.D. and Johnson, E.R.}, + Date-Added = {2012-11-22 13:58:17 +0000}, + Date-Modified = {2012-11-22 13:58:46 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {Exchange-hole dipole moment and the dispersion interaction}, + Volume = {122}, + Year = {2005}} + +@article{Pro12a, + Author = {Proynov, E. and Liu, F. and Shao, Y. and Kong, J.}, + Date-Added = {2012-11-22 13:57:50 +0000}, + Date-Modified = {2012-11-22 14:45:15 +0000}, + Journal = JCP, + Pages = {034102}, + Title = {Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation}, + Volume = {136}, + Year = {2012}} + +@article{Pev11a, + Author = {Peverati, R. and Zhao, Y. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:29 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {1991--1997}, + Title = {Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance}, + Volume = {2}, + Year = {2011}} + +@article{Pev11b, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2018-03-20 12:29:04 +0000}, + Journal = JCP, + Number = {19}, + Pages = {191102}, + Title = {A Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry}, + Volume = {135}, + Year = {2011}} + +@article{Pev11c, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:39 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {21}, + Pages = {2810--2817}, + Title = {Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation}, + Volume = {2}, + Year = {2011}} + +@article{Pev11d, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:34 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--}, + Volume = {3}, + Year = {2012}} + +@article{Nep12, + Author = {Nepomnyashchii, A. B. and Bard, A. J.}, + Date-Added = {2012-11-22 07:58:19 +0000}, + Date-Modified = {2012-11-22 07:59:32 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1844--1853}, + Title = {Eletrochrmistry and Electrogenerated Chemiluminescence of BODIPY Dyes}, + Volume = {45}, + Year = {2012}} + +@article{Moh12, + Author = {Mohajeri, A. and Alipour, M.}, + Date-Added = {2012-11-21 14:43:42 +0000}, + Date-Modified = {2012-11-21 14:44:26 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1149--1157}, + Title = {Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set}, + Volume = {131}, + Year = {2012}} + +@article{Upp12b, + Author = {Uppsten, M. and Durbeej, B.}, + Date-Added = {2012-11-19 19:06:21 +0000}, + Date-Modified = {2019-05-08 07:23:45 +0200}, + Journal = {J. Comput. Chem.}, + Pages = {1892--1901}, + Title = {Quantum Chemical Comparison of Vertical, Adiabatic, and 0-0 Excitation Energies The PYP and GFP Chromophores}, + Volume = {33}, + Year = {2012}} + +@article{Hen08, + Author = {Henderson, T. M. and Izmaylov, A. F and Scuseria, G. E. and Savin, A.}, + Date-Added = {2012-11-19 14:31:39 +0000}, + Date-Modified = {2012-11-19 14:32:38 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1254--1262}, + Title = {Assessment of a Middle-Range Hybrid Functional}, + Volume = {4}, + Year = {2008}} + +@article{Ada13a, + Author = {Adamo, C. and Jacquemin, D.}, + Date-Added = {2012-11-19 13:54:01 +0000}, + Date-Modified = {2019-07-09 16:03:32 +0200}, + Journal = {Chem. Soc. Rev.}, + Pages = {845--856}, + Title = {The calculations of Excited-State Properties with Time-Dependent Density Functional Theory}, + Volume = {42}, + Year = {2013}} + +@article{Niu09b, + Author = {S. L. Niu and G. Ulrich and R. Ziessel and A. Kiss and P. Renard and A. Romieu}, + Date-Added = {2012-11-14 12:57:35 +0000}, + Date-Modified = {2012-11-14 12:57:46 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {10}, + Pages = {2049--2052}, + Title = {Water-Soluble BODIPY Derivatives}, + Volume = {11}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae10, + Author = {A. Haefele and C. Zedde and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:56:52 +0000}, + Date-Modified = {2012-11-14 12:57:03 +0000}, + Journal = {Org. 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A}, + Keywords = {BODIPY}, + Pages = {7994--8002}, + Title = {Electron Transfer in Self-Assembled Orthogonal Structures}, + Volume = {110}, + Year = {2006}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxA2Li4vLi4vLi4vLi4vLi4vVm9sdW1lcy9VU0IgRElTSy9iaWJpYmliaS9qcDA1NDk5MmMucGRmTxEBPAAAAAABPAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DWpwMDU0OTkyYy5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAAAAAAAAAAAD/////AAAKAklTAAAAAAAAAAAAAAAAAAhiaWJpYmliaQACACkvOlZvbHVtZXM6VVNCIERJU0s6YmliaWJpYmk6anAwNTQ5OTJjLnBkZgAADgAcAA0AagBwADAANQA0ADkAOQAyAGMALgBwAGQAZgAPABIACABVAFMAQgAgAEQASQBTAEsAEgAXL2JpYmliaWJpL2pwMDU0OTkyYy5wZGYAABMAES9Wb2x1bWVzL1VTQiBESVNLAP//AAAACAANABoAJABdAAAAAAAAAgEAAAAAAAAABQAAAAAAAAAAAAAAAAAAAZ0=}} + +@article{Ulr04, + Author = {G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:54:22 +0000}, + Date-Modified = {2012-11-14 12:55:08 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2070--2083}, + Title = {Convenient and Efficient Synthesis of Functionalized Oligopyridine Ligands Bearing Accessory Pyrromethene-BF2 Fluorophores}, + Volume = {69}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Har09, + Author = {A. Harriman and L. J. Mallon and K. J. Elliot and A. Haefele and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:53:03 +0000}, + Date-Modified = {2012-11-14 12:53:14 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {13375-13386}, + Title = {Length Dependence for Intramolecular Energy Transfer in Three- and Four-Color Donor-Spacer-Acceptor Arrays}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxA2Li4vLi4vLi4vLi4vLi4vVm9sdW1lcy9VU0IgRElTSy9iaWJpYmliaS9qYTkwMzg4NTYucGRmTxEBPAAAAAABPAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DWphOTAzODg1Ni5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAAAAAAAAAAAD/////AAAKAklTAAAAAAAAAAAAAAAAAAhiaWJpYmliaQACACkvOlZvbHVtZXM6VVNCIERJU0s6YmliaWJpYmk6amE5MDM4ODU2LnBkZgAADgAcAA0AagBhADkAMAAzADgAOAA1ADYALgBwAGQAZgAPABIACABVAFMAQgAgAEQASQBTAEsAEgAXL2JpYmliaWJpL2phOTAzODg1Ni5wZGYAABMAES9Wb2x1bWVzL1VTQiBESVNLAP//AAAACAANABoAJABdAAAAAAAAAgEAAAAAAAAABQAAAAAAAAAAAAAAAAAAAZ0=}} + +@article{Goz06, + Author = {C. Goze and G. Ulrich and L. J. Mallon and B. D. Allen and A. Harriman and R. Ziessel}, + Date-Added = {2012-11-14 12:52:16 +0000}, + Date-Modified = {2012-11-14 12:52:31 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Number = {31}, + Pages = {10231--10239}, + Title = {Synthesis and Photophysical Properties of Borondipyrromethene Dyes Bearing Aryl Substituents at the Boron Center}, + Volume = {128}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@article{Gal05, + Author = {M. Galletta and S. Campagna and M. Quesada and G. Ulrichb and R. Ziessel}, + Date-Added = {2012-11-14 12:50:56 +0000}, + Date-Modified = {2012-11-14 12:51:01 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {4222-4224}, + Title = {The elusive phosphorescence of pyrromethene--BF2 dyes revealed in new multicomponent species containing Ru(II)--terpyridine subunits}, + Year = {2005}, + Bdsk-File-1 = {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}} + +@article{Niu09, + Author = {S. Niu and G. Ulrich and P. Retailleau and J. Harrowfield and R. Ziessel}, + Date-Added = {2012-11-14 12:40:34 +0000}, + Date-Modified = {2012-12-13 16:25:39 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3840--3844}, + Title = {New insights into the solubilization of Bodipy dyes}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae08, + Author = {A. Haefele and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-14 12:38:31 +0000}, + Date-Modified = {2012-12-13 16:25:24 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3716--3721}, + Title = {Synthesis of multi-branched dipyrromethene dyes with soluble diethynylphenyl links}, + Volume = {49}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Buy09, + Author = {Buyukcakir, O. and Bozdemir, O. A. and Kolemen, S. and Erbas, S. and Akkaya, E. U.}, + Date-Added = {2012-11-12 14:06:27 +0000}, + Date-Modified = {2012-11-12 14:07:45 +0000}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {4644--4647}, + Title = {TretrastytiBodipy Dyes: Convenient Synthesis and Characterization of Elusive Near Ir Fluorophores}, + Volume = {11}, + Year = {2009}} + +@article{Shi12b, + Author = {W. Shi and P. Lo A. Singh and I. Ledoux-Rak and Dennis K.P. Ng}, + Date-Added = {2012-11-12 14:03:56 +0000}, + Date-Modified = {2012-11-12 14:04:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {BODIPY}, + Pages = {8712--8718}, + Title = {Synthesis and second-order nonlinear optical properties of push-pull BODIPY derivatives}, + Volume = {68}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Ara11b, + Author = {J. F. Araneda and W. E. Piers and B. Heyne and M. Parvez and R. Mcdonald}, + Date-Added = {2012-11-12 14:01:45 +0000}, + Date-Modified = {2012-11-12 14:01:56 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {12214--12217}, + Title = {High stokes Shift anilido-Pyridine Boron Difluoride Dyes}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Ike09, + Author = {C. Ikeda and T. Maruyama and T. Nabeshima}, + Date-Added = {2012-11-12 14:00:39 +0000}, + Date-Modified = {2012-12-13 16:25:28 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3349--3351}, + Title = {Convenient and highly efficient synthesis of boron-dipyrrins bearing an arylboronate center}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Yak10, + Author = {V. P. Yakubovskyi and M. P. Shandura and Y. P. Kovtun}, + Date-Added = {2012-11-12 13:59:53 +0000}, + Date-Modified = {2012-12-13 16:30:42 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {17-21}, + Title = {Boradipyrromethenecyanines Derived From Conformationally Restricted Nuclei}, + Volume = {87}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Wu08, + Author = {Wu, L. and Burgess, K.}, + Date-Added = {2012-11-12 13:54:01 +0000}, + Date-Modified = {2012-12-13 16:29:45 +0000}, + Journal = {Chem. Commun.}, + Pages = {4933--4935}, + Title = {A new synthesis of symmetric boraindacene (BODIPY) dyes}, + Year = {2008}} + +@article{Ulr12, + Author = {Ulrich, G. and Ziessel, R. and Haefele, A.}, + Date-Added = {2012-11-12 11:51:37 +0000}, + Date-Modified = {2012-11-12 11:52:33 +0000}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {4298--4311}, + Title = {A General Synthetic Route to 3,5-Substituted Boron Dipyrromethenes: Applications and Properties}, + Volume = {77}, + Year = {2012}} + +@article{Jia12, + Author = {Jiang, X. D. and Gao, R. and Yue, Y. and Sun, G. T. and Zhao, W.}, + Date-Added = {2012-11-12 09:30:57 +0000}, + Date-Modified = {2012-12-13 16:28:12 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {6861--6865}, + Title = {A NIR BODIPY dye bearing 3,4,4a-trihydroxanthene moieties}, + Volume = {10}, + Year = {2012}} + +@article{Wu12, + Abstract = { We investigate the excited-state decay processes for the 3-(2-cyano-2- phenylethenyl-Z)-NH-indole (CPEI) in the solid phase through combined quantum mechanics and molecular mechanics (QM/MM) and vibration correlation formalisms for radiative and nonradiative decay rates, coupled with time-dependent density functional theory (TDDFT). By comparing the isolated CPEI molecule and the molecule-in-cluster, we show that the molecular packing through intermolecular hydrogen-bonding interactions can hinder the excited-state nonradiative decay and thus enhance the fluorescence efficiency in the solid phase. Aggregation effect is shown to block the nonradiative decay process through hindering the low-frequency vibration motions. The fluorescence quantum yields for both isolated molecule and aggregation are predicted to be insensitive to temperature due to the hydrogen-bonding nature, and their values at room temperature are consistent with the experiment. }, + Author = {Wu, Qunyan and Peng, Qian and Niu, Yingli and Gao, Xing and Shuai, Zhigang}, + Date-Added = {2012-11-11 11:17:33 +0000}, + Date-Modified = {2012-11-11 11:17:33 +0000}, + Doi = {10.1021/jp3002367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3002367}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3881-3888}, + Title = {Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3002367}} + +@article{San10, + Author = {Roel S. Sanchez-Carrera and M. Carmen Ruiz Delgado and Cristina Capel Ferron and Reyes Malave Osuna and Victor Hernandez and Juan T. Lopez Navarrete and Alan Aspuru-Guzik}, + Date-Added = {2012-11-11 11:12:41 +0000}, + Date-Modified = {2012-11-11 11:14:50 +0000}, + Journal = {Org. Elec.}, + Number = {10}, + Pages = {1701--1712}, + Title = {Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study}, + Volume = {11}, + Year = {2010}} + +@article{And08b, + Author = {Andrzejak, M. and Pawlikowski, M. T.}, + Date-Added = {2012-11-11 11:08:12 +0000}, + Date-Modified = {2012-11-11 11:09:27 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13737-13744}, + Title = {Vibronic effects in the 1(1)B(u)(1(1)B(2)) excited singlet states of oligothiophenes. fluorescence study of the 1(1)A(g)(1(1)A(1)) <-- 1(1)B(u)(1(1)B(2)) transition in terms of DFT, TDDFT, and CASSCF methods.}, + Volume = {112}, + Year = {2008}} + +@article{Ekm08, + Author = {Ekmekci, Z. and Yilmaz, M. Deniz and Akkaya, Engin U.}, + Date-Added = {2012-11-09 07:27:06 +0000}, + Date-Modified = {2012-11-09 07:28:17 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {461--464}, + Title = {A Monostryryl-boradiazaindacene (BODIPY) Derivative as Colorimetric and Fluorescence Probe for Cyanide Ions}, + Volume = {10}, + Year = {2008}} + +@article{Yin12b, + Author = {Z. Yin and A. Y. Tam and K. Wong and C. Tao and B. Li and C. Poon and L. Wua and V. Yam}, + Date-Added = {2012-11-06 08:45:52 +0000}, + Date-Modified = {2012-12-04 07:03:53 +0000}, + Journal = {Dalton Trans.}, + Keywords = {BODIPY}, + Pages = {11340--11350}, + Title = {Functionalized BODIPY with various sensory units - a versatile colorimetric and luminescent probe for pH and ions}, + Volume = {41}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Boe11, + Author = {N. Boens and W. Qin and M. Baruah and W. M. De Borggraeve and A. Filarowski and N. Smisdom and M. Ameloot and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-11-06 08:10:56 +0000}, + Date-Modified = {2016-10-08 17:30:34 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {10924--10934}, + Title = {Rational Design, Synthesis, and Spectroscopic and Photophysical Properties of a Visible-Light-Excitable, Ratiometric, Fluorescent Near-Neutral pH Indicator Based on BODIPY}, + Volume = {17}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Ben12, + Author = {A. C. Benniston and S. Clift and J. Hagon and H. Lemmetyinen and N. V. Tkachenko and W. Clegg and R. W. Harrington}, + Date-Added = {2012-11-05 19:46:15 +0000}, + Date-Modified = {2012-11-05 19:46:28 +0000}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {3672--3681}, + Title = {Effect on Charge Transfer and Charge Recombination by Insertion of a Naphthalene-Based Bridge in Molecular Dyads Based on Borondipyrromethene (Bodipy)}, + Volume = {13}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Niu11b, + Author = {S. Niu and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-05 14:49:50 +0000}, + Date-Modified = {2012-12-13 16:29:26 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {19}, + Pages = {4996-4999}, + Title = {Regioselective Synthesis of 5-Monostyryl and 2-Teracyanobutadiene BODOPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@misc{zzz-BO-3, + Date-Added = {2012-10-31 15:23:00 +0100}, + Date-Modified = {2012-12-11 08:02:06 +0000}, + Note = {To reduce the computational load, we use NH$_4^+$ instead of tetrabutylammonium as in the experiment.}} + +@article{Den08, + Author = {Deniz, E. and Isbasar, G. C. and Bozdemir, O. A. and Yildirim, L. T. and Siemiarczuck, A. and Akkaya, E. U.}, + Date-Added = {2012-10-23 13:47:38 +0200}, + Date-Modified = {2012-10-23 13:49:03 +0200}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3401--3403}, + Title = {Bidorection Switching of Near IR emitting Boradiazaindacene Fluorophores}, + Volume = {10}, + Year = {2008}} + +@article{Cos05, + Author = {A. Coskun and E. Deniz and E. U. Akkaya}, + Date-Added = {2012-10-23 13:46:46 +0200}, + Date-Modified = {2012-10-24 09:22:12 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {23}, + Pages = {5187--5189}, + Title = {Effective PET and ICT Switching of Boradiazaindacene Emission: A Unimolecular, Emission-Mode, Molecular Half-Subtractor with Reconfigurable Logic Gates}, + Volume = {7}, + Year = {2005}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@article{Kow10, + Author = {T. Kowada and S. Yamaguchi and K. Ohe}, + Date-Added = {2012-10-23 13:18:46 +0200}, + Date-Modified = {2012-10-23 13:18:54 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Number = {2}, + Pages = {296-299}, + Read = {0}, + Title = {Highly fluorescent BODIPY dyes modulated with spirofluorene moieties}, + Volume = {12}, + Year = {2010}} + +@article{Arr11, + Author = {I. J. Arroyo and R. Hu and B. Z. Tang and F. I. Lopez and E. Pena-Cabrera}, + Date-Added = {2012-10-23 13:13:59 +0200}, + Date-Modified = {2012-11-05 21:01:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {experimental}, + Pages = {7244-7250}, + Read = {1}, + Title = {8-Alkenylborondipyrromethene dyes. General synthesis, optical properties, and preliminary study of their reactivity}, + Volume = {67}, + Year = {2011}} + +@article{Hay12, + Author = {Y. Hayashi and N. Obata and M. Tamaru and S. Yamaguchi and Y. Matsuo and A. Saeki and S. Seki and Y. Kureishi and S. Saito and S. Yamaguchi and H. Shinokubo}, + Date-Added = {2012-10-22 16:14:50 +0200}, + Date-Modified = {2012-10-22 16:14:50 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {3}, + Pages = {866--869}, + Title = {Facile Synthesis of Biphenyl-Fused BODIPY and Its Property}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Pop12, + Author = {Popere, B. C. and Della Pelle, A. M. and Poe, A. and Balaji, G. and Thayumanavan, S.}, + Date-Added = {2012-10-17 09:11:36 +0200}, + Date-Modified = {2012-10-17 09:12:23 +0200}, + Journal = {Chem. Sci.}, + Pages = {3093--3102}, + Title = {Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers}, + Volume = {3}, + Year = {2012}} + +@article{Zha12c, + Author = {X. Zhang and Y. Xu and P. Guo and X. Qian}, + Date-Added = {2012-10-17 08:27:32 +0200}, + Date-Modified = {2012-10-17 08:27:44 +0200}, + Journal = {New J. Chem.}, + Keywords = {BODIPY}, + Pages = {1621-1625}, + Title = {A dual channel chemodosimeter for Hg2+ and Ag+ using a 1, 3-dithiane modified BODIPY}, + Volume = {36}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Oso12, + Author = {C. A.Osorio-Mart{\'\i}nez and A. Ur{\'\i}as-Benavides and C.F.A. Go{\'m}ez-Dura{\'n} and J. Ba{\~n}uelos and I. Esnal and I.L. Arbeloa and E.Pe{\~n}a-Cabrera}, + Date-Added = {2012-10-17 08:19:19 +0200}, + Date-Modified = {2012-10-17 08:19:25 +0200}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {12}, + Pages = {5434--5438}, + Title = {8-AminoBODIPYs: Cyanines or Hemicyanines? The Effect of the Coplanarity of the Amino Group on Their Optical Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Sev12, + Abstract = {Quantum chemistry has become an invaluable tool for studying the electronic excitation phenomena underlying many important chemical{,} biological{,} and technological processes. Here{,} we review quantum-chemical approaches for modeling such phenomena. In particular{,} embedding methods can be particularly useful for treating localized excitations in complex chemical systems. These split the total system into a number of interacting subsystems. The electronic excitations processes occurring in the subsystem of interest are then treated with high accuracy{,} while its environment is taken into account in a more approximate way. In this review{,} we use a formulation based on the formally exact frozen-density embedding theory as our starting point. This provides a common framework for discussing the different embedding approaches that are currently available. Moreover{,} it also forms the basis of emerging methods that allow for a seamless coupling of density-functional theory and wavefunction based approaches{,} both for ground and excited states. These provide new possibilities for studying electronic excitations in large systems with predictive quantum-chemical methods.}, + Author = {Severo Pereira Gomes, Andre and Jacob, Christoph R.}, + Date-Added = {2012-10-16 08:51:41 +0200}, + Date-Modified = {2012-10-16 08:51:57 +0200}, + Doi = {10.1039/C2PC90007F}, + Issue = {0}, + Journal = {Annu. Rep. Prog. Chem.{,} Sect. C: Phys. Chem.}, + Pages = {222-277}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems}, + Url = {http://dx.doi.org/10.1039/C2PC90007F}, + Volume = {108}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2PC90007F}} + +@article{Ros04, + Author = {Rosa, A. and Riccardi, D. and Gritsenko, O. V. and Baerends, E. J.}, + Date-Added = {2012-10-16 08:45:28 +0200}, + Date-Modified = {2012-10-16 08:46:00 +0200}, + Journal = {Struct. Bonding}, + Pages = {49--116}, + Volume = {112}, + Year = {2004}} + +@article{Won09b, + Author = {Wong, B. M. and Piacenza, M. and Della Sala, F.}, + Date-Added = {2012-10-16 08:30:25 +0200}, + Date-Modified = {2012-11-27 09:32:05 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4498--4508}, + Title = {Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected Absorption and fluorescence properties of oligothiophene biomarkersfrom long-range-corrected time-dependent density functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Ste09b, + Author = {Stein, T. and Kronik, L. and Baer, R.}, + Date-Added = {2012-10-16 08:27:33 +0200}, + Date-Modified = {2013-11-25 12:34:20 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244119}, + Title = {Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles}, + Volume = {131}, + Year = {2009}} + +@article{Yu12b, + Author = {C. Yu and Y. Xu and L. Jiao and J. Zhou and Z. Wang and E. Hao}, + Date-Added = {2012-10-11 16:21:39 +0200}, + Date-Modified = {2016-10-08 17:30:24 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {6437--6442}, + Title = {Isoindole-BODIPY dyes as red to Near-Infrared Fluorophores}, + Volume = {18}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Lee11b, + Author = {V. Leen and T. Leemans and N.Boens and W. Dehaen}, + Date-Added = {2012-10-11 16:10:46 +0200}, + Date-Modified = {2012-10-11 16:11:14 +0200}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {4386--4396}, + Title = {2- and 3-Monohalogenated BODIPY Dyes and Their Functionalized Analogues: Synthesis and Spectroscopy}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMjkucGRmTxEBygAAAAABygACAAAMTWFjaW50b3NoIEhEAAAAAAAAAAAAAAAAAAAAyrWpOEgrAAAAKvW2DUJvZGlweS0yOS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAq9dDMNuTyUERGIENBUk8AAQADAAAJIAAAAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAAQAAgAAMq1jRgAAAARAAgAAMw2yNIAAAABABgAKvW2ACr1swAq9gYABR+dAAUe/wAAwCMAAgBXTWFjaW50b3NoIEhEOlVzZXJzOgBzaXdhcmNoaWJhbmk6AERlc2t0b3A6AGNsjiBVU0IgOgBCaWIgQk9ESVBZOgBBcmNoaXZlOgBCb2RpcHktMjkucGRmAAAOABwADQBCAG8AZABpAHAAeQAtADIAOQAuAHAAZABmAA8AGgAMAE0AYQBjAGkAbgB0AG8AcwBoACAASABEABIARlVzZXJzL3Npd2FyY2hpYmFuaS9EZXNrdG9wL2NsZcyBIFVTQiAvQmliIEJPRElQWS9BcmNoaXZlL0JvZGlweS0yOS5wZGYAEwABLwAAFQACABP//wAAAAgADQAaACQAPAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAIK}} + +@article{Niu11, + Author = {Niu, S. and Ulrich, G. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-11 15:55:42 +0200}, + Date-Modified = {2012-12-13 16:26:09 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {4848--4853}, + Title = {BODIPY-bridged push-pull chromophores: optical and electrochemical properties}, + Volume = {52}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Upp12, + Author = {T. Uppal and X. Hu and F. R. Fronczek and S. Maschek and P. Bobadova-Parvanova and M. G. H. Vicente}, + Date-Added = {2012-10-11 15:31:50 +0200}, + Date-Modified = {2016-10-08 17:30:46 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {3893--3905}, + Title = {Synthesis, Computational Modeling and Properties of Benzo-Appended BODIPYs}, + Volume = {18}, + Year = {2012}} + +@article{Roh06, + Author = {T. Rohand and M. Baruah and W. Qin and N. Boens and W. Dehaen}, + Date-Added = {2012-10-11 14:50:52 +0200}, + Date-Modified = {2012-10-11 14:51:01 +0200}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {266-268}, + Title = {Functionalisation of fluorescent BODIPY dyes by nucleophilic substitution}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@misc{zzz-BO-1, + Date-Added = {2012-10-11 14:37:16 +0200}, + Date-Modified = {2012-10-11 14:38:45 +0200}, + Note = {Experimental values: \cite{Kha12c}}} + +@article{Sch09b, + Author = {A. Schmitt and B. Hinkeldey and M. Wild and G. Jung}, + Date-Added = {2012-10-11 09:37:57 +0200}, + Date-Modified = {2014-05-05 16:26:03 +0000}, + Journal = {J. Fluores.}, + Keywords = {experimental}, + Pages = {755--758}, + Read = {1}, + Title = {Synthesis of the Core Compound of the Bodipy Dye Class: 4,4'-Bora-(3a,4a)-Diaza-s-Indacene}, + Volume = {19}, + Year = {2009}} + +@article{Li12, + Author = {Q. Li and Y. Yue and Y. Guo and S. Shao}, + Date-Added = {2012-10-11 09:03:11 +0200}, + Date-Modified = {2012-10-11 09:04:04 +0200}, + Journal = {Sens. Actua. B}, + Keywords = {BODIPY}, + Pages = {797--801}, + Title = {Fluoride anions triggered ``OFF--ON'' fluorescent sensor for hydrogen sulfate anions based on a BODIPY scaffold that works as a molecular keypad lock}, + Volume = {173}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Zha08f, + Author = {X. Zhang and Y. Xiao and X. Qian}, + Date-Added = {2012-10-11 08:41:51 +0200}, + Date-Modified = {2012-10-11 08:42:11 +0200}, + Journal = {Org. Lett.}, + Keywords = {new-BODIPY}, + Number = {1}, + Pages = {29--32}, + Title = {Highly efficient energy transfer in the light harvesting system composed of three kinds of boron-diprromethene derivatives}, + Volume = {10}, + Year = {2008}} + +@article{Bur10, + Author = {T. Bura and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-11 08:41:32 +0200}, + Date-Modified = {2012-10-11 08:41:40 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {new-BODIPY}, + Pages = {6659--6663}, + Title = {Efficient synthesis of panchromatic dyes for energy concentration}, + Volume = {49}, + Year = {2010}} + +@article{Dir09, + Author = {S. Diring and F. Puntoriero and F. Nastasi and S. Campagna and R. Ziessel}, + Date-Added = {2012-10-11 08:41:13 +0200}, + Date-Modified = {2012-10-11 08:41:22 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {new-BODIPY}, + Pages = {6108--6110}, + Title = {Star-shaped multichromophoric arrays from bodipy dyes grafted on truxene core}, + Volume = {131}, + Year = {2009}} + +@article{Bar09, + Author = {G. Barin and M. D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-10-11 08:40:51 +0200}, + Date-Modified = {2012-12-13 16:25:20 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {new-BODIPY}, + Pages = {1738--1740}, + Title = {Boradiazaindacene (BODIPY)-Based Building bolks for the construction of energy transfer cassettes}, + Volume = {50}, + Year = {2009}} + +@article{Fan12, + Author = {J. Fan and X. Liu and M. Hu and H. Zhu and F. Song and X. Peng}, + Date-Added = {2012-10-11 08:09:08 +0200}, + Date-Modified = {2012-10-11 08:09:28 +0200}, + Journal = {Anal. Chim. Acta}, + Keywords = {BODIPY}, + Pages = {107--113}, + Title = {Development of an oxidative dehydrogenation-based fluorescent probe for Cu2+ and its biological imaging in living cells}, + Volume = {735}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Yin12, + Author = {S. Yin and W. Yuan and J. Huang and D. Xie and B. Liu and K. Jiang and H. Qiu}, + Date-Added = {2012-10-11 08:07:42 +0200}, + Date-Modified = {2019-07-15 14:10:29 +0200}, + Journal = {SpectroChim. Acta A}, + Keywords = {BODIPY}, + Pages = {82--88}, + Title = {A BODIPY derivative as a colorimetric, near-infrared and turn-on chemosensor for Cu2+}, + Volume = {96}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12c, + Author = {T. K. Khan and M. Ravikanth}, + Date-Added = {2012-10-11 08:06:24 +0200}, + Date-Modified = {2012-10-11 08:06:37 +0200}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {89-95}, + Title = {3-(Pyridine-4-thione)BODIPY as a chemodosimeter for detection of Hg(II) ions}, + Volume = {95}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Mul09, + Author = {S. Mula and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-11 08:00:22 +0200}, + Date-Modified = {2012-12-13 16:25:35 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {6383--6388}, + Read = {1}, + Title = {Dual Bodipy fluorophores linked by polyethyleneglycol spacers}, + Volume = {50}, + Year = {2009}} + +@article{Bur11c, + Author = {T. Bura and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-10 15:51:50 +0200}, + Date-Modified = {2015-11-01 15:20:18 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {4}, + Pages = {1109-1117}, + Title = {HIghly Substituted Bodipy Dyes with Spectroscopic Features Sensitive ti the Environment}, + Volume = {76}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Hay11, + Author = {Y. Hayashi and S. Yamaguchi and W. Young Cha and D. Kim and H. Shinokubo}, + Date-Added = {2012-10-10 11:24:25 +0200}, + Date-Modified = {2012-10-22 16:16:16 +0200}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {2992--2995}, + Title = {Synthesis of Directly Connected BODIPY Oligomers through Suzuki-Miyaura Coupling}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktTjgucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS1OOC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS1OOC5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0ATgA4AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LU44LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Rih11, + Author = {S. Rihn and M. Erdem and A. D. Nicola and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-10 10:02:20 +0200}, + Date-Modified = {2012-10-10 10:02:33 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {8}, + Pages = {1916-1919}, + Title = {Phenyliodine(III) Bis(trifluoroacetate) (PIFA)-Promoted Synthesis of Bodipy Dimers Displaying Unusual Redox Properties}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Poi12, + Author = {Poirel, A. and De Nicola, A. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-10 09:52:31 +0200}, + Date-Modified = {2017-02-17 09:57:36 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {17}, + Pages = {7512--7525}, + Title = {Oxidative Coupling of 1,7,8-Unsubstituted BODIPYs: Synthesis and Electrochemical and Spectroscopic Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMzQucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0zNC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0zNC5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMwA0AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTM0LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Awu11, + Author = {S. G. Awuah and J. Polreis and V. Biradar and Y. You}, + Date-Added = {2012-10-08 10:13:20 +0200}, + Date-Modified = {2012-10-08 10:13:30 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Pages = {3884--3887}, + Title = {Singlet Oxygen Generation by Novel NIR BODIPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Laz11, + Author = {T. Lazarides and T. M. McCormick and K. C. Wilson and S. Lee and D. W. McCamant and R. Eisenberg}, + Date-Added = {2012-10-08 10:13:01 +0200}, + Date-Modified = {2012-10-08 10:13:09 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {350--364}, + Title = {Sensitizing the Sensitizer: The Synthesis and Photophysical Study of Bodipy-Pt(II)(diimine)(dithiolate) Conjugates}, + Volume = {133}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Jag11, + Author = {K.K. Jagtap and D.K. Maity and A.K. Ray and K. Dasgupta and S.K. Ghosh}, + Date-Added = {2012-10-08 10:10:47 +0200}, + Date-Modified = {2012-12-13 16:28:56 +0000}, + Journal = {Appl. Phys. B}, + Keywords = {BODIPY}, + Pages = {917--924}, + Title = {High efficiency dye laser with low fluorescence yield pyrromethene dyes: experimental and theoretical studies}, + Volume = {103}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Guo11, + Author = {H. Guo and Y. Jing and X. Yuan and S. Ji and J. Zhao and X. Lib and Y. Kan}, + Date-Added = {2012-10-08 10:09:46 +0200}, + Date-Modified = {2012-12-13 16:28:08 +0000}, + Journal = {Org. Biomol. Chem.}, + Keywords = {BODIPY}, + Pages = {3844--3853}, + Title = {Highly selective fluorescent OFF--ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits}, + Volume = {9}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Pri04, + Author = {J. B. Prieto and F. L. Arbeloa and V. M. Martınez and T. A. Lopez and I. Lopez Arbeloa}, + Date-Added = {2012-10-08 10:08:25 +0200}, + Date-Modified = {2012-10-08 10:08:32 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {BODIPY}, + Pages = {4247-4253}, + Title = {Structural and spectroscopic characteristics of Pyrromethene 567 laser dye. A theoretical approach}, + Volume = {6}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Yos10, + Author = {J. Yoshino and A. Furuta T. Kambe and H. Itoi and N. Kano and T. Kawashima and Y. Ito and M. Asashima}, + Date-Added = {2012-10-08 09:05:49 +0200}, + Date-Modified = {2012-10-08 09:05:53 +0200}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {5026-5035}, + Title = {Intensely Fluorescent Azobenzenes: Synthesis, Crystal Structures, Effects of Substituents, and Application to Fluorescent Vital Stain}, + Volume = {16}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Cha10d, + Author = {T. Chaudhuria and S. Mulab and S. Chattopadhyay and M. Banerjee}, + Date-Added = {2012-10-08 09:01:51 +0200}, + Date-Modified = {2012-10-08 09:02:06 +0200}, + Journal = {SpectroChim. Acta A}, + Keywords = {BODIPY}, + Pages = {739-744}, + Title = {Photophysical properties of the 8-phenyl analogue of PM567: A theoretical rationalization}, + Volume = {75}, + Year = {2010}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAlTmV3LzEtczIuMC1TMTM4NjE0MjUwOTAwNjI0Ni1tYWluLnBkZk8RAZQAAAAAAZQAAgAACFVTQiBESVNLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////x8xLXMyLjAtUzEzODYxNDI1MDkjRkZGRkZGRkYucGRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAAAAAAAAAAAAAAEAAwAACgJJUwAAAAAAAAAAAAAAAAADTmV3AAACAEMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpOZXc6MS1zMi4wLVMxMzg2MTQyNTA5MDA2MjQ2LW1haW4ucGRmAAAOAEQAIQAxAC0AcwAyAC4AMAAtAFMAMQAzADgANgAxADQAMgA1ADAAOQAwADAANgAyADQANgAtAG0AYQBpAG4ALgBwAGQAZgAPABIACABVAFMAQgAgAEQASQBTAEsAEgAxL0JpYiBCT0RJUFkvTmV3LzEtczIuMC1TMTM4NjE0MjUwOTAwNjI0Ni1tYWluLnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkAEwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAAB5A==}} + +@article{Bak09, + Author = {Bakalova, S. and Mendicuti, F. and Castano, O. and Kaneti, J.}, + Date-Added = {2012-10-08 08:59:40 +0200}, + Date-Modified = {2012-10-08 09:00:23 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {206--210}, + Title = {Design and photophysical properties of a new molecule with a N--B--N linked chromophore}, + Volume = {478}, + Year = {2009}} + +@article{Boe12, + Author = {N. Boens and V. Leen and W. Dehaen and L. Wang and K. Robeyns and W. Qin and X. Tang and D. Beljonne and C. Tonnele and J. M. Paredes and M. J. Ruedas-Rama and A. Orte and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-10-04 10:24:13 +0200}, + Date-Modified = {2012-10-04 10:24:40 +0200}, + Journal = {J. Phys. Chem. A}, + Keywords = {BODIPY}, + Pages = {9621--9631}, + Title = {Visible Absorption and Fluorescence Spectroscopy of Conformationally Constrained, Annulated BODIPY Dyes}, + Volume = {116}, + Year = {2012}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}, + Bdsk-File-3 = {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}} + +@article{Str11, + Author = {A. Stromeck-Faderl and D. Pentlehner and U. Kensy and B. Dick}, + Date-Added = {2012-10-04 10:21:57 +0200}, + Date-Modified = {2012-10-04 10:22:08 +0200}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {1969--1980}, + Title = {High-Resolution Electronic Spectroscopy of the BODIPY Chromophore in Supersonic Beam and Superfluid Helium Droplets}, + Volume = {12}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Gai12, + Author = {L. Gai and H. Lu and B. Zou and G. Lai and Z. Shen and Z. Li}, + Date-Added = {2012-10-04 10:16:44 +0200}, + Date-Modified = {2012-10-04 10:16:58 +0200}, + Journal = {RSC Adv.}, + Keywords = {BODIPY}, + Pages = {8840--8846}, + Title = {Synthesis and spectroscopic properties of bodipy dimers with effective solid-state emission}, + Volume = {2}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Hu12, + Author = {R. Hu and C. F. A. G{\'o}mez-Dur{\'a}n and J. W. Y. Lam and J. L. Belmonte-V{\'a}zquez and C. Deng and S. Chen and R. Ye and E. Pe{\~n}a-Cabrera and Y. Zhong and K. S. Wong and Ben Z. Tang}, + Date-Added = {2012-10-03 20:25:54 +0200}, + Date-Modified = {2012-12-13 16:24:46 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {10099-10101}, + Title = {Synthesis, Solvatochromism, Aggregation-Induced Emission and Cell Imaging of Tetraphenylethene-Containing BODIPY Derivatives with Large Stokes Shift}, + Volume = {48}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12b, + Author = {T. K. Khan and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:54 +0200}, + Date-Modified = {2012-12-13 16:27:24 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {66--73}, + Title = {Synthesis and Photophysical Properties of covalently linked boron dipyrromethene Dyads}, + Volume = {94}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMTcucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0xNy5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0xNy5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMQA3AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTE3LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Kha12a, + Author = {T. K. Khan and S. K. Jana and M. Rajeswara Rao and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:21 +0200}, + Date-Modified = {2012-10-03 20:24:28 +0200}, + Journal = {Inorg. Chim. Act.}, + Keywords = {BODIPY}, + Pages = {257-266}, + Title = {Synthesis and electronic properties of meso-furyl boron dipyrromethenes}, + Volume = {383}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Mul08, + Author = {S. Mula and A. K. Ray and M. Banerjee and T. Chaudhuri and K. Dasgupta and S. Chattopadhyay}, + Date-Added = {2012-10-03 20:23:00 +0200}, + Date-Modified = {2015-11-01 15:20:30 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2146--2154}, + Title = {Design and Development of a new Pyrromethene Dye with Improved Photostability and Lasing Efficiency: Theoretical Rationalization of Photophysical and Photochemical Properties}, + Volume = {73}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Cak11, + Author = {Y. Cakmak and S. Kolemen and S. Duman and Y. Dede and Y. Dolen and B. Kilic and Z. Kostereli and L. T. Yildirim and A. L. Dogan and D. Guc and E. U. Akkaya}, + Date-Added = {2012-10-03 20:19:40 +0200}, + Date-Modified = {2014-11-06 10:01:04 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {11937--11941}, + Title = {Designing Excited States: Theory-Guided Access to Efficient Photosensitizers for Photodynamic Action}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Jin12, + Author = {Jin, J. L. and Li, H. B. and Geng, Y. and Wu, Y. and duan, Y. A. and Su, Z. M.}, + Date-Added = {2012-10-03 17:58:37 +0200}, + Date-Modified = {2012-11-05 19:47:04 +0000}, + Journal = {ChemPhysChem}, + Pages = {3714--3722}, + Title = {Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes}, + Volume = {13}, + Year = {2012}} + +@article{Cal12, + Author = {Calhorda, M. J. and Suresh, C. H. and Gomes, P. T. and Di Paolo, R. E. and Macanita, A. L.}, + Date-Added = {2012-10-03 17:52:27 +0200}, + Date-Modified = {2012-11-05 19:50:35 +0000}, + Journal = {Dalton Trans.}, + Number = {42}, + Pages = {13210--13217}, + Title = {Photophysical properties of iminopyrrolyl boron complexes: A DFT interpretation}, + Volume = {41}, + Year = {2012}} + +@article{Che12, + Author = {Chen, Y. and Zhao, J. and Guo, H. and Xiz, L.}, + Date-Added = {2012-10-03 17:49:49 +0200}, + Date-Modified = {2014-11-07 15:18:35 +0000}, + Journal = {J. Org. Chem.}, + Pages = {2192--2206}, + Title = {Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes}, + Volume = {77}, + Year = {2012}} + +@article{Cas12, + Author = {Casida, M. E. and Huix-Rotllant, M.}, + Date-Added = {2012-09-23 19:43:01 +0200}, + Date-Modified = {2018-03-20 12:21:55 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {287--323}, + Title = {Progress in Time-Dependent Density-Functional Theory}, + Volume = {63}, + Year = {2012}} + +@article{Par08, + Author = {Parandekar, P. V. and Hratchian, H. P. and Raghavachari, K.}, + Date-Added = {2012-09-23 19:41:20 +0200}, + Date-Modified = {2012-09-23 19:41:49 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {145101}, + Volume = {129}, + Year = {2008}} + +@article{Vre00, + Author = {Vreven, T. and Morokuma, K.}, + Date-Added = {2012-09-23 19:40:16 +0200}, + Date-Modified = {2012-09-23 19:40:47 +0200}, + Journal = {J. Comput. Chem.}, + Pages = {1419--1432}, + Volume = {21}, + Year = {2000}} + +@article{Gra02, + Abstract = { The gas-phase basicities (GBs) of nornicotine, nicotine, and model pyrrolidines have been measured by FT-ICR. These experimental GBs are compared with those calculated (for the two sites of protonation in the case of nicotine and nornicotine) at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d,p) level, or those estimated from substituent effects on the GBs of 2-substituted pyrrolidines, 2-substituted N-methylpyrrolidines, and 3-substituted pyridines. It is found that, in contrast to the Nsp3 protonation in water, in the gas phase nornicotine is protonated on the pyridine nitrogen, because the effects of an intramolecular CH···Nsp3 hydrogen bond and of the polarizability of the 3-(pyrrolidin-2-yl) substituent add up on the Nsp2 basicity, while the polarizability effect of the 2-(3-pyridyl) substituent on the Nsp3 basicity is canceled by its field/inductive electron-withdrawing effect. The same structural effects operate on the Nsp3 and Nsp2 basicities of nicotine, but here, the polarizability effect of the methyl group puts the pyrrolidine nitrogen basicity very close to that of pyridine. Consequently, protonated nicotine is a mixture of the Nsp3 and Nsp2 protonated forms. }, + Author = {Graton, J{\'e}r{\^o}me and Berthelot, Michel and Gal, Jean-Fran{\c c}ois and Girard, Sandrine and Laurence, Christian and Lebreton, Jacques and Le Questel, Jean-Yves and Maria, Pierre-Charles and Nau{\v s}, Petr}, + Date-Added = {2012-09-04 13:18:08 +0200}, + Date-Modified = {2012-09-04 13:18:21 +0200}, + Doi = {10.1021/ja017770a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja017770a}, + Journal = {J. Am. Chem. Soc.}, + Number = {35}, + Pages = {10552-10562}, + Title = {Site of Protonation of Nicotine and Nornicotine in the Gas Phase: Pyridine or Pyrrolidine Nitrogen?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Volume = {124}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja017770a}} + +@article{Nak12, + Author = {Nakamura, M. and Tahara, T. and Takahashi, K. and Nagata, T. and Uoyama, H. and Kuzuhara, D. and Mori, S. and Okujima, T. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:41:18 +0200}, + Date-Modified = {2012-09-03 17:42:34 +0200}, + Journal = {Org. Biomol. Chem.}, + Pages = {6840--6849}, + Title = {Ï€-Fused bis-BODIPY as a candidate for NIR dye}, + Volume = {10}, + Year = {2012}} + +@article{Kub11, + Abstract = { A novel fluorescence dye based on pyrazine--boron complexes bearing a β-iminoketone ligand has been synthesized by using a simple two-step reaction. Synthesized complexes exhibited fluorescence in solution (Fmax: 472--604 nm) and in the solid state (Fmax: 496--624 nm). These complexes showed a larger Stokes shift (3690--4900 cm--1) than well-known boron dipyrromethene dyes (400--600 cm--1, in most cases). }, + Author = {Kubota, Yasuhiro and Hara, Hiroshi and Tanaka, Syunki and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2012-09-03 17:16:05 +0200}, + Date-Modified = {2012-09-03 17:16:18 +0200}, + Doi = {10.1021/ol202819w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202819w}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {6544-6547}, + Title = {Synthesis and Fluorescence Properties of Novel Pyrazine--Boron Complexes Bearing a β-Iminoketone Ligand}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202819w}} + +@article{Tom11, + Author = {Tomimori, Y. and Okujima, T. and Yano, T. and Mori, S. and Ono, N. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:09:38 +0200}, + Date-Modified = {2012-09-03 17:10:31 +0200}, + Journal = {Tetrahedron}, + Pages = {3187--3193}, + Title = {Synthesis of p-expanded O-chelated boronedipyrromethene as an NIR dye}, + Volume = {67}, + Year = {2011}} + +@article{Kub10b, + Abstract = { A fluorescent dye, the pyridomethene--BF2 complex, has been synthesized. Although pyridomethenes did not exhibit fluorescence, pyridomethene--BF2 complexes exhibited fluorescence both in solution and in the solid state. The trifluoromethyl-substituted BF2 complex formed a J-aggregate and showed the highest fluorescence quantum yield in the solid state among all pyridomethene--BF2 complexes. }, + Author = {Kubota, Yasuhiro and Tsuzuki, Toshihiro and Funabiki, Kazumasa and Ebihara, Masahiro and Matsui, Masaki}, + Date-Added = {2012-09-03 16:55:44 +0200}, + Date-Modified = {2012-09-03 16:55:58 +0200}, + Doi = {10.1021/ol101612z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol101612z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4010-4013}, + Title = {Synthesis and Fluorescence Properties of a Pyridomethene--BF2 Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol101612z}} + +@article{Zho08b, + Abstract = { Two novel fluorine−boron cored fluorescent complexes were designed and synthesized. These two complexes displayed well-ordered molecular packing, intense fluorescence, and low LUMO levels. The results indicated their potential use as electron-transport materials in electroluminescent (EL) devices. }, + Author = {Zhou, Ying and Xiao, Yi and Li, Dan and Fu, Meiyan and Qian, Xuhong}, + Date-Added = {2012-09-03 16:51:58 +0200}, + Date-Modified = {2012-09-04 09:28:22 +0200}, + Doi = {10.1021/jo702265x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo702265x}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1571-1574}, + Title = {Novel Fluorescent Fluorine--Boron Complexes: Synthesis, Crystal Structure, Photoluminescence, and Electrochemistry Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo702265x}} + +@article{Ume09, + Abstract = {A new series of high-performance fluorophores named Keio Fluors (KFL), which are based on borondipyrromethene (BODIPY), are reported. The KFL dyes cover a wide spectral range from the yellow (547 nm) to the near-infrared (NIR, 738 nm) region, and their emission wavelength could be easily and subtly controlled based on simple molecular modifications only, without losing their optical properties. This ``tailor-made'' synthetic strategy for tuning the emission wavelength enabled the creation of fourteen KFL dyes with well-controlled emission colors (yellow, orange, red, far-red, and NIR). Moreover, these KFL dyes also retain their excellent optical properties, such as spectral bands sharper than quantum dots, high extinction coefficients (140 000--316 000 M--1 cm--1), and high quantum yields (0.56--0.98), without any critical solvent polarity dependent decrease of their brightness. These advantageous characteristics make the KFL dyes potentially useful as new candidates of fluorescent standard dyes to substitute or to complement existing long-wavelength fluorescent dyes, such as cyanines, oxazines, rhodamines, or other BODIPY dyes.}, + Author = {Umezawa, Keitaro and Matsui, Akihiro and Nakamura, Yuki and Citterio, Daniel and Suzuki, Koji}, + Date-Added = {2012-09-03 16:49:03 +0200}, + Date-Modified = {2012-09-03 16:49:12 +0200}, + Doi = {10.1002/chem.200801906}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, dyes/pigments, fluorescent probes, imaging agents}, + Number = {5}, + Pages = {1096--1106}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Vis/NIR Region: Establishment of New ``Tailor-Made'' Multicolor Fluorophores Based on Borondipyrromethene}, + Url = {http://dx.doi.org/10.1002/chem.200801906}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200801906}} + +@article{Jia10, + Abstract = { A series of asymmetrical benzo-fused BODIPY dyes were synthesized from the Sonogashira coupling and nucleophilic substitution reactions on the 3-halogenated benzo-fused BODIPY, generated from readily available 3-halogeno-1-formylisoindoles in a two-step synthetic procedure. This novel BODIPY platform provides an easy path for the linking of BODIPY fluorophore to various desired functionalities as demonstrated in this work. Most of the resulting BODIPY dyes show long-wavelength absorption and fluorescence emission, with good fluorescence quantum yields and long fluorescence lifetimes. }, + Author = {Jiao, Lijuan and Yu, Changjiang and Liu, Mingming and Wu, Yangchun and Cong, Kebing and Meng, Ting and Wang, Yuqing and Hao, Erhong}, + Date-Added = {2012-09-03 16:39:34 +0200}, + Date-Modified = {2012-09-03 16:39:48 +0200}, + Doi = {10.1021/jo101164a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo101164a}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {6035--6038}, + Title = {Synthesis and Functionalization of Asymmetrical Benzo-Fused BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo101164a}} + +@article{Ulr11, + Abstract = { A general method for the synthesis of difluorobora-diisoindolomethene dyes with phenyl, p-anisole, or ethyl-thiophene substituents has been developed. The nature of the substituents allows modulation of the fluorescence from 650 to 780 nm. Replacement of the fluoro ligands by ethynyl-aryl or ethyl residues is facile using Grignard reagents. Several X-ray molecular structures have been determined, allowing establishment of structure--fluorescence relationships. When the steric crowding around the boron center is severe, the aromatic substituents α to the diisoindolomethene nitrogens are twisted out of coplanarity, and hypsochromic shifts are observed in the absorption and emission spectra. This shift reached 91 nm with ethyl substituents compared to fluoro groups. When ethynyl linkers are used, the core remains flat, and a bathochromic shift is observed. All the fluorophores exhibit relatively high quantum yields for emitters in the 650--800 nm region. When perylene or pyrene residues are connected to the dyes, almost quantitative energy transfer from them to the dye core occurs, providing large virtual Stokes shifts spanning from 8000 to 13 000 cm--1 depending on the nature of the dye. All the dyes are redox active, providing the Bodipy radical cation and anion in a reversible manner. Stepwise reduction or oxidation to the dication and dianion is feasible at higher potentials. We contend that the present work paves the way for the development of a new generation of stable, functionalized luminophores for bioanalytical applications. }, + Author = {Ulrich, Gilles and Goeb, S{\'e}bastien and De Nicola, Antoinette and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2012-09-03 16:37:46 +0200}, + Date-Modified = {2012-10-10 10:37:24 +0200}, + Doi = {10.1021/jo200246q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200246q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {4489-4505}, + Title = {Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200246q}} + +@article{Wit01, + Abstract = {The absorption, fluorescence, fluorescence quantum yield, and photostability of five BODIPY dyes are characterized and compared as single dyes in two environments, in 40-nm polystyrene spheres and in solution. The absorption and fluorescence spectra of the dyes in spheres are similar in profile but shifted to lower energies compared to those in solution. All the dyes are highly fluorescent, with three having fluorescence quantum yields of 1.0. For three of the five dyes, the yields were the same in spheres as in solution (1.00, 1.00, and 0.73). The high concentration of these dyes in spheres does not quench their fluorescence. For two other dyes the yields dropped, from 1.00 to 0.55 in one case and 0.83 to 0.50 in another, comparing the dyes in solution versus in spheres. The photodegradation of the dyes decreases in spheres compared to in solution in all but one case. For one dye, it decreases as much as 800-fold. Dyes overlooked because of low fluorescence or stability in solution could become useful fluorescent materials in the microsphere environment.}, + Author = {Wittmershaus, Bruce P. and Skibicki, Jamie J. and McLafferty, Jason B. and Zhang, Yu-Zhong and Swan, Sharon}, + Date-Added = {2012-09-03 16:32:32 +0200}, + Date-Modified = {2012-09-04 08:47:39 +0200}, + Issn = {1053-0509}, + Issue = {2}, + Journal = {J. Fluores.}, + Keyword = {Biom{\'e}decine et Sciences de la vie}, + Pages = {119-128}, + Publisher = {Springer Netherlands}, + Title = {Spectral Properties of Single BODIPY Dyes in Polystyrene Microspheres and in Solutions}, + Url = {http://dx.doi.org/10.1023/A:1016629518660}, + Volume = {11}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1023/A:1016629518660}} + +@article{Lee11, + Abstract = { 1,7-Dihalogenated boron dipyrromethene dyes were successfully synthesized and substituted, thus providing an entry to the final, elusive reactivity pattern. The spectroscopic properties of 1,7-disubstituted BODIPY dyes were studied and are discussed as a function of their structure. }, + Author = {Leen, Volker and Miscoria, Dominique and Yin, Shouchun and Filarowski, Aleksander and Molisho Ngongo, Joseph and Van der Auweraer, Mark and Boens, No{\"e}l and Dehaen, Wim}, + Date-Added = {2012-09-03 16:28:04 +0200}, + Date-Modified = {2012-09-03 16:28:13 +0200}, + Doi = {10.1021/jo201082z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201082z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8168-8176}, + Title = {1,7-Disubstituted Boron Dipyrromethene (BODIPY) Dyes: Synthesis and Spectroscopic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201082z}} + +@article{Yu11, + Abstract = {Formylation has been performed on pyrrole-unsubstituted dipyrromethanes 1 and boron--dipyrrin (BODIPY) dyes 4 based on a Vilsmeier--Haack reaction. It is highly regioselective and complementary and occurs exclusively at the α- and β-position, respectively, for pyrrole-unsubstituted dipyrromethanes 1 and BODIPY dyes 4. This regioselective formylation enables the syntheses of a variety of α- and β-substituted BODIPY dyes. The installation of formyl groups affects the electronic properties of the BODIPY chromophore, resulting in red- and blueshifts of the absorption and emission maxima, respectively, for the α- and β-formylatedBODIPYs 3 and 5.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Yin, Hao and Zhou, Jinyuan and Pang, Weidong and Wu, Yangchun and Wang, Zhaoyun and Yang, Gaosheng and Hao, Erhong}, + Date-Added = {2012-09-03 16:17:24 +0200}, + Date-Modified = {2012-09-03 16:17:35 +0200}, + Doi = {10.1002/ejoc.201100736}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY, Fluorescence, Dyes/pigments, Synthetic methods}, + Number = {28}, + Pages = {5460--5468}, + Publisher = {WILEY-VCH Verlag}, + Title = {α-/β-Formylated Boron--Dipyrrin (BODIPY) Dyes: Regioselective Syntheses and Photophysical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.201100736}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100736}} + +@article{Rih09, + Abstract = {Novel thienyl-borondiazadipyrromethene (Bodipy) dyes have been prepared using boronic acids or boronate reagents as cross-coupling mediators. A key dichloro/bromo-Bodipy starting material appears to be a useful starting material for such coupling reactions, enabling the synthesis of various symmetrically and unsymmetrically substituted thienyl-dyes. An alternative means of introducing thienyl substituents is through Knoevenagel substitution in the 3 and 5 positions of Bodipy by reaction with a formyl-functionalized thiophene derivative, resulting in systems of extended delocalization. All these Bodipy derivatives are stable and exhibit pronounced fluorescence on irradiation in the S0{\^a}†'S1 transition.}, + Author = {Sandra Rihn and Pascal Retailleau and Nicolas Bugsaliewicz and Antoinette De Nicola and Raymond Ziessel}, + Date-Added = {2012-09-03 16:15:34 +0200}, + Date-Modified = {2012-12-13 16:26:13 +0000}, + Doi = {10.1016/j.tetlet.2009.09.163}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Fluorescence}, + Number = {50}, + Pages = {7008 - 7013}, + Title = {Versatile synthetic methods for the engineering of thiophene-substituted Bodipy dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Volume = {50}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2009.09.163}} + +@article{Pav90, + Author = {Pavlopoulos, T. G. and Boyer, J. H. and Shah, M. and Thangaraj, K. and Soong, M. L.}, + Date-Added = {2012-09-03 16:04:35 +0200}, + Date-Modified = {2012-09-03 16:05:30 +0200}, + Journal = {Appl. Opt.}, + Pages = {3885--3886}, + Title = {Laser action from 2,6,8-position trisubstituted 1,3,5,7-tetramethylpyrromethene-BF2 complexes:part 1}, + Volume = {29}, + Year = {1990}} + +@article{Lir07, + Abstract = { The asymmetrically substituted BODIPY dyes 9a and 9b have been synthesized through a key redox step involving the α-nitroso derivative of the starting pyrrol. Both dyes emit fluorescence with quantum yields of ca. 0.7, but only 8b behaves as a good laser dye, with an efficiency of 48% in ethanol solution. }, + Author = {Liras, Marta and Ba{\~n}uelos Prieto, Jorge and Pintado-Sierra, Mercedes and Garc{\'\i}a-Moreno, Inmaculada and Costela, {\'A}ngel and Infantes, Lourdes and Sastre, Roberto and Amat-Guerri, Francisco}, + Date-Added = {2012-09-03 15:58:10 +0200}, + Date-Modified = {2012-12-12 12:36:59 +0000}, + Doi = {10.1021/ol701674b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol701674b}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4183-4186}, + Title = {Synthesis, Photophysical Properties, and Laser Behavior of 3-Amino and 3-Acetamido BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol701674b}} + +@article{Ban11, + Abstract = {The development of highly efficient and stable blue-emitting dyes to overcome some of the most important shortcomings of available chromophores is of great technological importance for modern optical, analytical, electronic, and biological applications. Here, we report the design, synthesis and characterization of new tailor-made BODIPY dyes with efficient absorption and emission in the blue spectral region. The major challenge is the effective management of the electron-donor strength of the substitution pattern, in order to modulate the emission of these novel dyes over a wide spectral range (430--500 nm). A direct relationship between the electron-donor character of the substituent and the extension of the spectral hypsochromic shift is seen through the energy increase of the LUMO state. However, when the electron-donor character of the substituent is high enough, an intramolecular charge-transfer process appears to decrease the fluorescence ability of these dyes, especially in polar media. Some of the reported novel BODIPY dyes provide very high fluorescence quantum yields, close to unity, and large Stokes shifts, leading to highly efficient tunable dye lasers in the blue part of the spectrum; this so far remains an unexploited region with BODIPYs. In fact, under demanding transversal pumping conditions, the new dyes lase with unexpectedly high lasing efficiencies of up to 63 %, and also show high photostabilities, outperforming the laser action of other dyes considered as benchmarks in the same spectral region. Considering the easy synthetic protocol and the wide variety of possible substituents, we are confident that this strategy could be successfully extended for the development of efficient blue-edge emitting materials and devices, impelling biophotonic and optoelectronic applications.}, + Author = {Banuelos, Jorge and Martin, Virginia and Gomez-Duran, C. F. Azael and Cordoba, Ismael J. Arroyo and Pena-Cabrera, Eduardo and Garcia-Moreno, Inmaculada and Costela, Angel and Perez-Ojeda, M. Eugenia and Arbeloa, Teresa and Arbeloa, Inigo Lopez}, + Date-Added = {2012-09-03 15:52:25 +0200}, + Date-Modified = {2016-10-08 17:30:38 +0000}, + Doi = {10.1002/chem.201003689}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY, charge transfer, dyes/pigments, lasers, photophysics}, + Number = {26}, + Pages = {7261--7270}, + Publisher = {WILEY-VCH Verlag}, + Title = {New 8-Amino-BODIPY Derivatives: Surpassing Laser Dyes at Blue-Edge Wavelengths}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003689}} + +@article{Arr09, + Abstract = { Fully unsubstituted 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) 1 was prepared. Reaction of 8-thiomethylbodipy 2 with triethylsilane in the presence of a catalytic amount of Pd and a stoichiometric amount of copper(I) thienyl-2-carboxylate (CuTC) in THF at 55 $\,^{\circ}$C gave compound 1 in nearly quantitative yield. This compound displays high quantum yields (up to 93%) in polar solvents including water. Its optical properties and crystal structure are discussed. }, + Author = {Arroyo, Ismael J. and Hu, Rongrong and Merino, Gabriel and Tang, Ben Zhong and Pena-Cabrera, Eduardo}, + Date-Added = {2012-09-03 13:50:29 +0200}, + Date-Modified = {2012-09-04 08:44:08 +0200}, + Doi = {10.1021/jo901014w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {5719-5722}, + Title = {The Smallest and One of the Brightest. Efficient Preparation and Optical Description of the Parent Borondipyrromethene System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Volume = {74}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo901014w}} + +@article{Chi13a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Laurent, A. D. and Jacquemin , D.}, + Date-Added = {2012-08-28 10:19:03 +0200}, + Date-Modified = {2014-05-05 16:14:23 +0000}, + Journal = {Chem. Sci.}, + Pages = {1950-1963}, + Title = {Revisiting the Optical Signatures of BODIPY with Ab Initio Tools}, + Volume = {4}, + Year = {2013}} + +@article{Liu11c, + Author = {Liu, J. and Liang, W. Z.}, + Date-Added = {2012-08-27 14:37:03 +0200}, + Date-Modified = {2017-05-02 14:30:08 +0000}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014113}, + Title = {Analytical Hessian of Electronic Excited States in Time-Dependent Density Functional Theory With Tamm-Dancoff Approximation}, + Volume = {135}, + Year = {2011}} + +@book{Mar06b, + Address = {Heidelberg}, + Date-Added = {2012-08-23 16:36:01 +0200}, + Date-Modified = {2013-03-07 15:46:22 +0000}, + Editor = {Marques, M. A. L. and Ullrich, C. A. and Nogueira, F. and Rubio, A. and Burke, K. and Gross, E. K. U.}, + Pages = {591}, + Publisher = {Springer-Verlag}, + Series = {Lecture Notes in Physics}, + Title = {Time-Dependent Density Functional Theory}, + Volume = 706, + Year = 2006} + +@article{Che03c, + Author = {Chelikowsky, J. R. and Kronik, L. and Vasiliev, I.}, + Date-Added = {2012-08-23 16:27:04 +0200}, + Date-Modified = {2012-08-23 16:28:07 +0200}, + Journal = {J. Phys. Condens. Mat.}, + Pages = {R1517--R1547}, + Title = {Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals}, + Volume = {15}, + Year = {2003}} + +@article{Gro96, + Author = {Gross, E. K. U. and Dobson, J. F. and Petersilka, M.}, + Date-Added = {2012-08-23 16:21:30 +0200}, + Date-Modified = {2012-08-23 16:22:21 +0200}, + Journal = {Top. Curr. Chem.}, + Pages = {81--172}, + Title = {Density functional theory of time-dependent phenomena}, + Volume = {181}, + Year = {1996}} + +@book{Par89, + Address = {New York}, + Author = {Parr, R. G. and Yang, W.}, + Date-Added = {2012-08-23 14:34:22 +0200}, + Date-Modified = {2012-08-23 14:35:10 +0200}, + Publisher = {Oxford University Press}, + Title = {Density-Functional Theory of Atoms and Molecules}, + Year = {1989}} + +@book{San07, + Address = {Hoboken, New Jersey}, + Author = {Schanda, J.}, + Date-Added = {2012-08-22 17:24:59 +0200}, + Date-Modified = {2012-08-22 17:26:42 +0200}, + Publisher = {Wiley}, + Title = {Colorimetry: Understanding the CIE System}, + Year = {2007}} + +@article{Jac12e, + Author = {Jacquemin , D. and Br\'emond, E. and Ciofini, I. and Adamo, C.}, + Date-Added = {2012-08-22 11:23:46 +0200}, + Date-Modified = {2012-08-22 11:24:23 +0200}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {468--471}, + Title = {Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example}, + Volume = {3}, + Year = {2012}} + +@article{Cio12, + Author = {Ciofini, I. and Le Bahers, T. and Adamo, C. and Odobel, F. and Jacquemin, D.}, + Date-Added = {2012-08-21 14:37:43 +0200}, + Date-Modified = {2013-11-25 12:19:43 +0000}, + Journal = {J. Phys. Chem. C}, + Note = {Erratum: \emph{ibidem} 14736--14736}, + Pages = {11946--11955; Erratum: \emph{ibidem} 14736--14736}, + Title = {Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory}, + Volume = {116}, + Year = {2012}} + +@article{Rur01b, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2012-07-09 20:18:33 +0200}, + Date-Modified = {2012-07-09 20:19:04 +0200}, + Journal = {New. J. Chem.}, + Pages = {289--292}, + Volume = {25}, + Year = {2001}} + +@article{Kub10, + Author = {Yuji Kubo and Yu Minowa and Takayuki Shoda and Kimiya Takeshita}, + Date-Added = {2012-07-09 20:17:48 +0200}, + Date-Modified = {2012-07-09 20:17:48 +0200}, + Doi = {10.1016/j.tetlet.2010.01.070}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {12}, + Pages = {1600--1602}, + Title = {Synthesis of a new type of dibenzopyrromethene boron complex with near-infrared absorption property}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.01.070}} + +@article{Byr09, + Author = {Byrne, A. T. and O'Connor, A. E. and Hall, M. and Murtagh, J. and O'Neill, K. and Curran, K. M. and Mongrain, K. and Rousseau, J. A. and Lecomte, R. and McGee, S. and Callanan, J. J. and O'Shea, D. F. and Gallagher, W. M.}, + Date-Added = {2012-07-09 19:57:39 +0200}, + Date-Modified = {2012-07-09 19:59:26 +0200}, + Journal = {Br. J. Cancer.}, + Pages = {1565--1573}, + Title = {Vascular-targeted photodynamic therapy with BF2-chelated Tetraaryl-Azadipyrromethene agents: a multi-modality molecular imaging approach to therapeutic assessment}, + Volume = {101}, + Year = {2009}} + +@article{Ada10b, + Abstract = { Novel aza-BODIPY derivatives substituted with heavy atoms such as bromine and iodine were synthesized, and their triplet and singlet oxygen generation efficiencies have been investigated. These derivatives showed absorption in the NIR region with high molar extinction coefficients. The dye substituted with four iodine atoms showed yields of ΦT = 0.78 and Φ(1O2) = 0.70, which are the highest values so far obtained for the aza-BODIPY derivatives. }, + Author = {Adarsh, Nagappanpillai and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2012-07-09 19:53:38 +0200}, + Date-Modified = {2012-07-09 19:53:52 +0200}, + Doi = {10.1021/ol102562k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol102562k}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {5720-5723}, + Title = {Tuning Photosensitized Singlet Oxygen Generation Efficiency of Novel Aza-BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol102562k}} + +@article{Shi12, + Abstract = {A new distyryl boron dipyrromethene (BODIPY) with two bis(1,2,3-triazole)amino substituents has been prepared by typical Knoevenagel condensation followed by click reaction. The compound selectively binds to Cu2+ and Hg2+ ions in CH3CN/H2O (1:1 v/v) to give remarkably blueshifted electronic absorption and fluorescence bands as a result of inhibition of the intramolecular charge-transfer process upon binding to these metal ions. The color changes can be easily seen by the naked eye. The binding stoichiometry between this probe and Cu2+ ions has been determined to be 1:2 by a Job plot of the fluorescence data with a binding constant of ((6.2$\pm$0.6)×109) M--2. The corresponding value for Hg2+ ions is about sixfold smaller.}, + Author = {Shi, Wen-Jing and Liu, Jian-Yong and Ng, Dennis K. P.}, + Date-Added = {2012-07-09 19:50:19 +0200}, + Date-Modified = {2012-07-09 19:50:26 +0200}, + Doi = {10.1002/asia.201100598}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {boron dipyrromethene, copper, fluorescence, sensors, mercury}, + Number = {1}, + Pages = {196--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Highly Selective Colorimetric and Fluorescent Probe for Cu2+ and Hg2+ Ions Based on a Distyryl BODIPY with Two Bis(1,2,3-triazole)amino Receptors}, + Url = {http://dx.doi.org/10.1002/asia.201100598}, + Volume = {7}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201100598}} + +@article{Jun09, + Abstract = { A molecule that transfers energy through bonds from a donor to an acceptor was prepared with a pH sensitive donor function (fluorescein). At pH values above 6.5, minimal energy transfer occurred, and the probe emitted green fluorescence (ca. 520 nm) when excited at the donor (488 nm). Below pH 6.0 however, energy transfer is efficient; hence excitation at the donor causes emission at the acceptor part (600 nm). This probe was used to image a conjugate of the probe with bovine serum albumin that was imported into endosomes or in the cytosol using the noncovalently bound carrier, Pep-1, at 37 and 4 $\,^{\circ}$C, respectively. The more acidic environment of the endosomes was conspicuous from the red fluorescence of the probe. }, + Author = {Han, Junyan and Loudet, Aurore and Barhoumi, Rola and Burghardt, Robert C. and Burgess, Kevin}, + Date-Added = {2012-07-09 19:48:02 +0200}, + Date-Modified = {2012-07-09 19:48:19 +0200}, + Doi = {10.1021/ja8073374}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja8073374}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {1642-1643}, + Title = {A Ratiometric pH Reporter For Imaging Protein-dye Conjugates In Living Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8073374}} + +@article{Zhe08b, + Abstract = {Novel fluorescent, conformationally restricted dipyrromethene boron difluoride (BODIPY) dyes have been prepared by introducing a naphthalenyl group at the meso position of the BODIPY core. These BODIPY dyes exhibit increased fluorescence quantum yields compared with dyes that have a meso-position phenyl group with internal rotation. The absorption and emission wavelengths of such conformationally restricted BODIPY dyes can be easily tuned to the near-IR range by derivatization through a condensation reaction with benzaldehyde derivatives. The two-photon absorption properties of these BODIPY dyes were also investigated and the results show that they exhibit increased two-photon excited fluorescence compared to analogue dyes that contain a phenyl group. The one- and two-photon fluorescence imaging of living cells by using selected BODIPY dyes has been successfully demonstrated.}, + Author = {Zheng, Qingdong and Xu, Gaixia and Prasad, Paras N.}, + Date-Added = {2012-07-09 19:45:12 +0200}, + Date-Modified = {2012-07-09 19:45:35 +0200}, + Doi = {10.1002/chem.200800309}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescent probes, imaging agents, luminescence, two-photon absorption}, + Number = {19}, + Pages = {5812--5819}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Dipyrromethene Boron Difluoride (BODIPY) Dyes: Highly Fluorescent, Multicolored Probes for Cellular Imaging}, + Url = {http://dx.doi.org/10.1002/chem.200800309}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800309}} + +@article{Leh12, + Abstract = { A sophisticated model of the natural light-harvesting antenna has been devised by decorating a C60 hexa-adduct with ten yellow and two blue boron dipyrromethene (Bodipy) dyes in such a way that the dyes retain their individuality and assist solubility of the fullerene. Unusually, the fullerene core is a poor electron acceptor and does not enter into light-induced electron-transfer reactions with the appended dyes, but ineffective electronic energy transfer from the excited-state dye to the C60 residue competes with fluorescence from the yellow dye. Intraparticle electronic energy transfer from yellow to blue dyes can be followed by steady-state and time-resolved fluorescence spectroscopy and by excitation spectra for isolated C60 nanoparticles dissolved in dioxane at 293 K and at 77 K. The decorated particles can be loaded into polymer films by spin coating from solution. In the dried film, efficient energy transfer occurs such that photons absorbed by the yellow dye are emitted by the blue dye. Films can also be prepared to contain C60 nanoparticles loaded with the yellow Bodipy dye but lacking the blue dye and, under these circumstances, electronic energy migration occurs between yellow dyes appended to the same nanoparticle and, at higher loading, to dye molecules on nearby particles. Doping these latter polymer films with the mixed-dye nanoparticle coalesces these multifarious processes in a single system. Thus, long-range energy migration occurs among yellow dyes attached to different particles before trapping at a blue dye. In this respect, the film resembles the natural photosynthetic light-harvesting complexes, albeit at much reduced efficacy. The decorated nanoparticles sensitize amorphous silicon photocells. }, + Author = {Lehl, Julien and Nierengarten, Jean-Fran{\c c}ois and Harriman, Anthony and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2012-07-09 19:37:48 +0200}, + Date-Modified = {2012-07-09 19:38:10 +0200}, + Doi = {10.1021/ja206894z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja206894z}, + Journal = {J. Am. Chem. Soc.}, + Number = {2}, + Pages = {988-998}, + Title = {Artificial Light-Harvesting Arrays: Electronic Energy Migration and Trapping on a Sphere and between Spheres}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja206894z}} + +@article{Fla11, + Abstract = { The preparation of a novel donor--acceptor material, consisting of a red/near-infrared (NIR) absorbing boron azadipyrromethene donor covalently attached to a highly functionalized single-wall carbon nanotube (SWNT) acceptor, which bears great potential in the field of organic photovoltaics, has been demonstrated. Both purification and covalent functionalization of SWNTs have been demonstrated using a number of complementary characterization techniques, including atomic force microscopy, Raman, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared, and NIR-photoluminescence spectroscopy, and a functionalization density of approximately 1 donor molecule per 100 SWNT atoms has been estimated by XPS. The redox behavior of the fluorophore has been investigated by electrochemistry and spectroelectrochemistry as well as by pulse radiolysis. The donor--acceptor properties of the material have been characterized by means of various spectroscopic techniques, such as UV--vis NIR absorption spectroscopy, steady-state and time-resolved fluorescence spectroscopy, and time-resolved transient absorption spectroscopy. Charge transfer from the photoexcited donor to the SWNT acceptor has been confirmed with a radical ion pair state lifetime of about 1.2 ns. }, + Author = {Flavin, Kevin and Lawrence, Katherine and Bartelmess, Juergen and Tasior, Mariusz and Navio, Cristina and Bittencourt, Carla and O'Shea, Donal F. and Guldi, Dirk M. and Giordani, Silvia}, + Date-Added = {2012-07-09 19:37:01 +0200}, + Date-Modified = {2012-07-09 19:37:07 +0200}, + Doi = {10.1021/nn102831x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/nn102831x}, + Journal = {ACS Nano}, + Number = {2}, + Pages = {1198-1206}, + Title = {Synthesis and Characterization of Boron Azadipyrromethene Single-Wall Carbon Nanotube Electron Donor--Acceptor Conjugates}, + Url = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Volume = {5}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/nn102831x}} + +@article{Ert08, + Abstract = { A novel distyryl-substituted boradiazaindacene (BODIPY) dye displays interesting properties as a sensitizer in DSSC systems, opening the way to further exploration of structure--efficiency correlation within this class of dyes. }, + Author = {Erten-Ela, Sule and Yilmaz, M. Deniz and Icli, Burcak and Dede, Yavuz and Icli, Siddik and Akkaya, Engin U.}, + Date-Added = {2012-07-09 19:33:14 +0200}, + Date-Modified = {2012-07-09 19:40:03 +0200}, + Doi = {10.1021/ol8010612}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8010612}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {3299-3302}, + Title = {A Panchromatic Boradiazaindacene (BODIPY) Sensitizer for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8010612}} + +@article{Mis00b, + Author = {Mishra, Amaresh and Behera, Rajani K. and Behera, Pradipta K. and Mishra, Bijaya K. and Behera, Gopa B.}, + Date-Added = {2012-07-09 19:28:33 +0200}, + Date-Modified = {2012-07-09 19:33:44 +0200}, + Doi = {10.1021/cr990402t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr990402t}, + Journal = {Chem. Rev.}, + Number = {6}, + Pages = {1973--2012}, + Title = {Cyanines during the 1990s:  A Review}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr990402t}} + +@article{Pan12, + Abstract = { The importance of long wavelength and near-infrared (NIR) imaging has dramatically increased due to the desire to perform whole animal and deep tissue imaging. The adoption of NIR imaging is also growing rapidly due to the availability of targeted biological agents for diagnosis and basic medical research that can be imaged in vivo. The wavelength range of 650--1450 nm falls in the region of the spectrum with the lowest absorption in tissue and therefore enables the deepest tissue penetration. This is the wavelength range we focus on with this review. To operate effectively, the imaging agents must both be excited and must emit in this long-wavelength window. We review the agents used for imaging by absorption, scattering, and excitation (such as fluorescence). Imaging agents comprise both aqueous soluble and insoluble species, both organic and inorganic, and unimolecular and supramolecular constructs. The interest in multimodal imaging, which involves delivery of actives, targeting, and imaging, requires nanoparticles or supramolecular assemblies. Nanoparticles for diagnostics also have advantages in increasing circulation time and increased imaging brightness relative to single molecule imaging agents. This has led to rapid advances in nanocarriers for long-wavelength, NIR imaging. }, + Author = {Pansare, Vikram J. and Hejazi, Shahram and Faenza, William J. and Prud'homme, Robert K.}, + Date-Added = {2012-07-09 19:09:12 +0200}, + Date-Modified = {2012-07-09 19:09:27 +0200}, + Doi = {10.1021/cm2028367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm2028367}, + Journal = {Chem. Mater.}, + Number = {5}, + Pages = {812-827}, + Title = {Review of Long-Wavelength Optical and NIR Imaging Materials: Contrast Agents, Fluorophores, and Multifunctional Nano Carriers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Volume = {24}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm2028367}} + +@article{Hum96, + Author = {Humbach, O. and Fabian, H. and Grzesik, U. and Haken, U. and Heitmann, W.}, + Date-Added = {2012-07-09 19:04:17 +0200}, + Date-Modified = {2012-07-09 19:05:32 +0200}, + Journal = {J. Non-Cryst. Solids}, + Pages = {19--26}, + Title = {Analysis of OH absorption bands in synthetic silica}, + Volume = {203}, + Year = {1996}} + +@article{Har00, + Author = {Harrisson, M. T. and Kershaw, S. V. and Burt, M. G. and Rogach, A. L. and Kornowski, A. and Eychm\"uller, A. and Weller, H.}, + Date-Added = {2012-07-09 19:01:01 +0200}, + Date-Modified = {2012-07-09 19:02:52 +0200}, + Journal = {Pure Appl. Chem.}, + Number = {1--2}, + Pages = {295--307}, + Title = {Colloidal nanocrystals for telecommunications. Complete coverage of the low-loss fiber windows by mercury telluride quantum dots}, + Volume = {72}, + Year = {2000}} + +@misc{zzz-bod-5, + Date-Added = {2012-07-06 14:15:50 +0200}, + Date-Modified = {2012-07-06 14:15:50 +0200}, + Note = {Using the ZPVE correction obtained on the \emph{naked} dye, {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-4, + Date-Added = {2012-07-06 13:49:12 +0200}, + Date-Modified = {2012-07-06 13:49:12 +0200}, + Note = {B3LYP: 1.975 eV {\bfseries 15(a)} and 2.150 eV {\bfseries 15(Hg$^{2+}$)}; BMK: 2.082 eV {\bfseries 15(a)} and 2.238 eV {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-3, + Date-Added = {2012-07-06 13:19:41 +0200}, + Date-Modified = {2012-07-06 13:19:41 +0200}, + Note = {Value computed in gas phase with counterpoise, CP, corrections for BSSE effects (gas phase model was used because PCM-CP corrections are not implemented in the Gaussian09).}} + +@misc{zzz-bod-2, + Date-Added = {2012-06-28 10:31:29 +0200}, + Date-Modified = {2012-06-28 10:31:29 +0200}, + Note = {The SS correction is +0.121 eV with 6-31G(d) and +0.126 eV with 6-311+G(2d,p).}} + +@article{Tra11, + Author = {Trani, F. and Scalmani, G. and Zheng, G. S. and Carnimeo, I. and Frisch, M. J. and Barone, Vincenzo}, + Date-Added = {2012-06-21 15:07:39 +0200}, + Date-Modified = {2012-06-21 15:09:00 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3304--3313}, + Title = {Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States}, + Volume = {7}, + Year = {2011}} + +@article{Pev12, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2012-06-21 14:13:24 +0200}, + Date-Modified = {2018-03-02 03:54:12 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {32}, + Pages = {11363--11370}, + Title = {Performance of the M11 and M11-L Density Functionals for Calculations of Electronic Excitation Energies by Adiabatic Time-Dependent Density Functional Theory}, + Volume = {14}, + Year = {2012}} + +@article{Bae11, + Author = {Baer, R. and Kronik, L. and K{\"u}mmel, S.}, + Date-Added = {2012-06-21 09:43:37 +0200}, + Date-Modified = {2012-06-21 09:44:43 +0200}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--176}, + Title = {Open problems and new solutions in time dependent density functional theory}, + Volume = {391}, + Year = {2011}} + +@article{Mar09c, + Author = {Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-06-21 09:33:14 +0200}, + Date-Modified = {2013-01-21 08:59:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4436--4436}, + Title = {Time-dependent density-functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Wan10b, + Author = {Wang, Y. W. and Descalzo, A. B. and Shen, Z. and You, X. Z. and Rurack, K.}, + Date-Added = {2012-06-20 10:22:02 +0200}, + Date-Modified = {2012-06-20 10:23:26 +0200}, + Journal = {Chem. Eur. J.}, + Number = {9}, + Pages = {2887--2903}, + Title = {Dihydronaphthalene-Fused Boron--Dipyrromethene (BODIPY) Dyes: Insight into the Electronic and Conformational Tuning Modes of BODIPY Fluorophores}, + Volume = {16}, + Year = {2010}} + +@article{Bel12, + Author = {Bellier, Q. and Dalier, F. and Jeanneau, E. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:38 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bellier_2012a.pdf:PDF}, + Journal = {New J. Chem.}, + Keywords = {Aza-bodipy, NIR, Dyes}, + Owner = {bleguenn}, + Pages = {768-773}, + Timestamp = {2012.05.30}, + Title = {Thiophene-substituted aza-bodipy as a strategic synthon for the design of near-infrared dyes}, + Volume = {36}, + Year = {2012}} + +@article{Bou09a, + Author = {Bouit, P.-A. and Kamada, K. and Feneyrou, P. and Berginc, G. and Toupet, L. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:59 +0200}, + File = {:Users/bleguenn/bibliography/olivier/bouit_2009a.pdf:PDF}, + Journal = {Adv. Mater.}, + Keywords = {Two-photon, Absorption spectra, Bodipy, Aza-bodipy}, + Owner = {bleguenn}, + Pages = {1151-1154}, + Timestamp = {2010.09.27}, + Title = {Two-Photon Absorption-Related Properties of Functionalized BODIPY Dyes in the Infrared Range up to Telecommunication Wavelengths}, + Volume = {21}, + Year = {2009}} + +@article{Did09, + Author = {Didier, P. and Ulrich, G. and M{\'e}ly, Y. and Ziessel, R.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:36 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/didier_2009a.pdf:PDF}, + Journal = {Org. Biomol. Chem.}, + Keywords = {Bodipy, Two-photon}, + Owner = {bleguenn}, + Pages = {3639-3642}, + Timestamp = {2012.05.30}, + Title = {Improved push-pull-push E-Bodipy fluorophores for two-photon cell-imaging}, + Volume = {7}, + Year = {2009}} + +@article{Kul09, + Author = {Kulinich, A. V. and Ishchenko, A. A.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:52:31 +0200}, + File = {:Users/bleguenn/bibliography/cyanine/kulinich_2009a.pdf:PDF}, + Journal = {Russ. Chem. Rev.}, + Keywords = {Cyanine}, + Owner = {bleguenn}, + Pages = {141-162}, + Timestamp = {2011.03.21}, + Title = {Merocyanine dyes: synthesis, structure, properties and applications}, + Volume = {78}, + Year = {2009}} + +@article{Rou09, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:50:07 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/rousseau_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Keywords = {Bodipy, Dyes, Solar cells}, + Owner = {bleguenn}, + Pages = {1673-1675}, + Timestamp = {2012.05.30}, + Title = {BODIPY derivatives as donor materials for bulk heterojunction solar cells}, + Year = {2009}} + +@article{Whi01a, + Author = {Whited, M. T. and Djurovich, P. I. and Roberts, S. T. and Durrell, A. C. and Schlenker, C. W. and Bradforth, S. E. and Thompson, M. E.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:28 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/whited_2011.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {NIR, Bodipy, Platinum}, + Owner = {bleguenn}, + Pages = {88-96}, + Timestamp = {2012.05.30}, + Title = {Singlet and Triplet Excitation Management in a Bichromophoric Near-Infrared-Phosphorescent BODIPY-Benzoporphyrin Platinum Complex}, + Volume = {133}, + Year = {2011}} + +@article{Imp09c, + Abstract = {The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-{\"I}‰PBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a {\"I}€ {\^a}†' {\"I}€{\^a}ˆ--- transition, with respect to the lowest energy dark excited state, with n {\^a}†' {\"I}€{\^a}ˆ--- character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations.}, + Author = {Roberto Improta and Vincenzo Barone}, + Date-Added = {2012-05-31 13:56:01 +0200}, + Date-Modified = {2013-11-13 10:06:35 +0000}, + Doi = {10.1016/j.theochem.2009.02.021}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {DNA}, + Number = {1--3}, + Pages = {87 - 93}, + Title = {PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Volume = {914}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.02.021}} + +@article{Avi11, + Author = {Avila Ferrer, F. J. and Improta, R. and Santoro, F. and Barone, V.}, + Date-Added = {2012-05-31 13:52:36 +0200}, + Date-Modified = {2012-05-31 13:53:26 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {38}, + Pages = {17007--17012}, + Title = {Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach}, + Volume = {13}, + Year = {2011}} + +@article{Li06, + Author = {Li, X. and Frisch, M. J.}, + Date-Added = {2012-05-31 13:37:10 +0200}, + Date-Modified = {2012-05-31 13:53:27 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {835--839}, + Title = {Energy-represented DIIS within a hybrid geometry optimization method}, + Volume = {2}, + Year = {2006}} + +@article{Bue78, + Author = {Buenker, R. J. and Peyerimhoff, S. D. and Butscher, W.}, + Date-Added = {2012-05-31 13:20:31 +0200}, + Date-Modified = {2012-05-31 13:21:24 +0200}, + Journal = {Mol. Phys.}, + Number = {3}, + Pages = {771--791}, + Title = {APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES}, + Volume = {35}, + Year = {1978}} + +@article{McD88, + Author = {McDouall, J. J. and Peasley, K. and Robb, M. A.}, + Date-Added = {2012-05-31 13:17:29 +0200}, + Date-Modified = {2012-05-31 13:56:44 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {183--189}, + Title = {A Simple MC-SCF Perturbation Theory: Orthogonal Valence Bond M{\o}ller-Plesset 2 (OVB-MP2)}, + Volume = {148}, + Year = {1988}} + +@article{Sta93, + Author = {Stanton, J. F. and Bartlett, R. J.}, + Date-Added = {2012-05-31 13:09:18 +0200}, + Date-Modified = {2017-04-26 13:13:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {7029--7039}, + Title = {The Equation of Motion Coupled-Cluster Method - A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition-Probabilities, and Excited-State Properties}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-bod-1, + Date-Added = {2012-05-22 18:03:12 +0200}, + Date-Modified = {2012-07-19 08:36:40 +0200}, + Note = {To the best of our knowledge, this recent investigation by Zhang and coworkers, \cite{Zha12b} where theoretical (gas-phase) fluorescence wavelengths are presented for three dyes is the only work where Aza-BODIPY excited-state geometries have been determined. However, the authors did not compute the vibrational spectra of the excited-state, and hence, had no access to the 0-0 energies nor the vibronic couplings.}} + +@article{Luo03b, + Abstract = {Novel bisthienylethene-based tetraazaporphyrin and phthalocyanine hybrids (BTE--TAPs) were prepared as photo-switching molecules. All new compounds were characterized by mass spectrometry (MS), 1H NMR spectroscopy, elemental analysis, UV-vis absorption, and luminescence spectroscopy. All BTE--TAP compounds undergo open-to-closed and closed-to-open ring photoisomerizations in different quantum yields by irradiation with 365 nm or 730 nm light. The near-IR luminescence of the hybrids can be regulated in a reversible manner by the photoisomerization of the bisthienylethene moiety. These compounds are useful as fluorescent probes and as non-destructive readouts for erasable memory media. The phosphorescent BTE--TAP--PtII complex was also prepared, and its photochromism and changes in phosphorescence in a polycarbonate film were studied. These properties could give rise to other practical uses of BTE--TAP hybrids.}, + Author = {Luo, Q. and Chen, B. and Wang, M. and Tian, H.}, + Date-Added = {2012-05-12 10:29:12 +0200}, + Date-Modified = {2012-05-12 10:33:11 +0200}, + Doi = {10.1002/adfm.200390035}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Phosphorescence, Photochromic materials, Phthalocyanines, Porphyrins}, + Number = {3}, + Pages = {233--239}, + Publisher = {WILEY-VCH Verlag}, + Title = {Mono-Bisthienylethene Ring-Fused versus Multi-Bisthienylethene Ring-Fused Photochromic Hybrids}, + Url = {http://dx.doi.org/10.1002/adfm.200390035}, + Volume = {13}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200390035}} + +@article{Lou08b, + Abstract = {Fluorescent molecules that emit in the near infrared are potentially useful as probes for biotechnology. A relatively under-explored design for probes of this type are the aza-BODIPY dyes; this study was performed to enhance our understanding of these materials and ways in which they may be used in dye cassette systems. Thus, the aza-BODIPY dyes 1a{\^a}€``g were prepared. An advanced intermediate toward an eighth compound in the series, 6h, was made but it could not be complexed with boron effectively to give 1h. Spectroscopic properties of these compounds were recorded, and correlations between substituent effects, UV absorbance, fluorescence emissions, and quantum yields were made. Compound 1a was coupled with a fluorescein{\^a}€``alkyne derivative to give the energy transfer cassettes 2 and 3. Both these compounds gave poor energy transfer and the possible reasons for this were discussed.}, + Author = {Aurore Loudet and Rakeshwar Bandichhor and Liangxing Wu and Kevin Burgess}, + Date-Added = {2012-05-05 14:26:04 +0200}, + Date-Modified = {2012-05-05 14:26:11 +0200}, + Doi = {10.1016/j.tet.2008.01.117}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Heterocyclic compounds}, + Number = {17}, + Pages = {3642 - 3654}, + Title = {Functionalized BF2 chelated azadipyrromethene dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Volume = {64}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2008.01.117}} + +@article{McD06, + Abstract = { The synthesis and sensing characteristics of a new class of organic colorimetric and fluorometric chemosensor which operates in the 850--650 nm spectral region is outlined. Judicious placing of amine substituents on the BF2-chelated tetraarylazadipyrromethene chromophore generates a triple absorption and emission responsive sensor. Dramatic pH responsive absorption and fluorescence changes can be observed across a broad acidity range, from pH 5 to 6 M HCl, in conjunction with a visible colorimetric change from red to purple to blue. }, + Author = {McDonnell, Shane O. and O'Shea, Donal F.}, + Date-Added = {2012-05-05 13:47:18 +0200}, + Date-Modified = {2012-07-09 20:21:55 +0200}, + Doi = {10.1021/ol061171x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol061171x}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3493-3496}, + Title = {Near-Infrared Sensing Properties of Dimethlyamino-Substituted BF2--Azadipyrromethenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol061171x}} + +@article{Mei09, + Author = {Y. Mei and P. A. Bentley and W. Wang}, + Date-Added = {2012-05-04 08:31:48 +0200}, + Date-Modified = {2012-05-04 08:33:03 +0200}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {2447}, + Title = {A selective and sensitive chemosensor for Cu2+ based on 8-hydroxyquinoline}, + Volume = {47}, + Year = {2009}} + +@article{Rur02, + Author = {K. Rurack and U. Resch-Genger}, + Date-Added = {2012-05-04 08:30:03 +0200}, + Date-Modified = {2012-05-04 08:31:27 +0200}, + Journal = {Chem. Soc. Rev.}, + Keywords = {experimental}, + Pages = {116--127}, + Title = {Rigidization, preorientation and electronic decoupling---the `magic triangle' for the design of highly efficient fluorescent sensors and switches}, + Volume = {31}, + Year = {2002}} + +@article{Bon08, + Author = {L. Bonardi and G. Ulrich and R. Ziessel}, + Date-Added = {2012-05-04 08:27:50 +0200}, + Date-Modified = {2012-05-04 08:28:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {2183--2186}, + Title = {Tailoring the Properties of Boron--Dipyrromethene Dyes with Acetylenic Functions at the 2,6,8 and 4-B Substitution Positions}, + Volume = {10}, + Year = {2008}} + +@article{Cos07b, + Author = {A. Coskun and M.D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-05-04 08:26:49 +0200}, + Date-Modified = {2012-05-04 08:27:37 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {607--609}, + Title = {Bis(2-pyridyl)-Substituted Boratriazaindacene as an NIR-Emitting Chemosensor for Hg(II)}, + Volume = {9}, + Year = {2007}} + +@article{Tro90, + Author = {B. A. Trofimov}, + Date-Added = {2012-05-04 08:24:38 +0200}, + Date-Modified = {2012-05-04 08:32:42 +0200}, + Journal = {Adv. Heterocycl. Chem.}, + Keywords = {experimental}, + Pages = {177--301}, + Title = {Preparation of Pyrroles from Ketoximes and Acetylenes}, + Volume = {51}, + Year = {1990}} + +@article{Wei01, + Author = {R. Weissleder}, + Date-Added = {2012-05-04 08:21:25 +0200}, + Date-Modified = {2012-05-04 08:21:46 +0200}, + Journal = {Nat. Biotechnol}, + Keywords = {experimental}, + Number = {4}, + Pages = {316--317}, + Title = {A clearer vision for in vivo imaging}, + Volume = {19}, + Year = {2001}} + +@misc{zzz-bod-6, + Date-Added = {2012-05-04 07:45:38 +0200}, + Date-Modified = {2012-07-06 14:16:21 +0200}, + Note = {Using the ZPVE correction obtained on the corresponding structures with no counterions.}} + +@article{Gao11, + Abstract = { Solution-processable conjugated oligomers incorporating red-light absorbing azadipyrromethenes (aza-DIPY) within the main chain were synthesized via palladium-catalyzed Sonogashira coupling reactions. Thin films of these compounds absorbed light up to ∼1000 nm and displayed reversible reductions as ascertained by cyclic voltammetry experiments. Reactions with trifluoroboron etherate yielded materials displaying a unique combination of good solubility in organic solvents, low optical band gaps (∼1.3 eV), and high electron affinity (∼4.5 eV). }, + Author = {Gao, Lei and Senevirathna, Wasana and Sauv{\'e}, Genevi{\`e}ve}, + Date-Added = {2012-05-04 07:40:08 +0200}, + Date-Modified = {2012-05-04 07:40:18 +0200}, + Doi = {10.1021/ol202211t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202211t}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {5354-5357}, + Title = {Azadipyrromethene-Based Conjugated Oligomers with Near-IR Absorption and High Electron Affinity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202211t}} + +@article{Zha12b, + Abstract = { In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore. }, + Author = {Zhang, Xinfu and Yu, Haibo and Xiao, Yi}, + Date-Added = {2012-05-02 17:10:35 +0200}, + Date-Modified = {2012-05-02 17:10:54 +0200}, + Doi = {10.1021/jo201413b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201413b}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {669-673}, + Title = {Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201413b}} + +@article{Gre11b, + Abstract = {A series of novel thiophene-substituted aza-BODIPY dyes were synthesized by means of a standard procedure and complemented by a Stille-coupling of a brominated species with 2-tributylstannylthiophene. The optical as well as the electrochemical properties of the compounds were investigated and compared to result of density functional theory (DFT) calculations. The influence of the thiophene substituents is discussed in dependence of the position at the aza-BODIPY core regarding the HOMO and LUMO frontier orbitals. The different distributions of the HOMO and LUMO coefficients over the BODIPY core lead to a variable influence of the thiophene substituents on the HOMO and LUMO energies, being the origin of the tunable optical and electrochemical properties.}, + Author = {Roland Gresser and Horst Hartmann and Marion Wrackmeyer and Karl Leo and Moritz Riede}, + Date-Added = {2012-05-02 16:34:59 +0200}, + Date-Modified = {2012-05-02 16:35:12 +0200}, + Doi = {10.1016/j.tet.2011.06.100}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {DFT calculations}, + Number = {37}, + Pages = {7148--7155}, + Title = {Synthesis of thiophene-substituted aza-BODIPYs and their optical and electrochemical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Volume = {67}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2011.06.100}} + +@article{Bau98, + Author = {R. Bauernschmitt and R. Ahlrichs and F. H. Hennrich and M. M. Kappes}, + Date-Added = {2012-05-02 16:03:10 +0200}, + Date-Modified = {2012-05-02 16:03:14 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {experimental}, + Pages = {5052-5059}, + Volume = {120}, + Year = {1998}} + +@article{Pet96, + Author = {M. Petersilka and U. J. Gossman and E. K. U. Gross}, + Date-Added = {2012-05-02 16:01:46 +0200}, + Date-Modified = {2013-03-07 16:00:39 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {1212--1215}, + Volume = {76}, + Year = {1996}} + +@article{Hun97, + Author = {S. C. Hung and Mathies, R. A. and Glazer, A. N.}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:43:30 +0200}, + Journal = {Anal. Biochem.}, + Keywords = {experimental}, + Number = {1}, + Pages = {78--88}, + Title = {Optimization of spectroscopic and electrophoretic properties of energy transfer primers}, + Volume = {252}, + Year = {1997}} + +@article{McG03, + Author = {J. C. McGrath and Br. J. Daly}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:41:09 +0200}, + Journal = {Brit. J. Pharmacol.}, + Keywords = {experimental}, + Pages = {187--189}, + Title = {Do fluorescent drugs show you more than you wanted to know?}, + Volume = {139}, + Year = {2003}} + +@article{Zie07, + Author = {R. Ziessel and G. Ulrich and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-05-02 15:34:05 +0200}, + Journal = {New J. Chem.}, + Keywords = {experimental}, + Pages = {496}, + Volume = {31}, + Year = {2007}} + +@article{Zie08, + Author = {G. Ulrich and R. Ziessel and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-06-01 13:51:35 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {1184--1201}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Law93, + Author = {K. Law}, + Date-Added = {2012-05-02 15:32:58 +0200}, + Date-Modified = {2012-05-02 15:33:02 +0200}, + Journal = {Chem. Rev.}, + Keywords = {experimental}, + Pages = {449-406}, + Title = {Organic Photoconductive Materials: Recent Trends and Developments}, + Volume = {93}, + Year = {1993}} + +@article{Zha05e, + Author = {Z. Zhang and S. Achilefu}, + Date-Added = {2012-05-02 15:31:47 +0200}, + Date-Modified = {2012-05-02 15:32:00 +0200}, + Journal = {Chem. Commun.}, + Keywords = {experimental}, + Pages = {5887-5889}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Year = {2005}} + +@article{Cak09, + Author = {Y. Cakmak and E. U. Akkaya}, + Date-Added = {2012-05-02 15:29:11 +0200}, + Date-Modified = {2012-05-02 15:29:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {85-88}, + Title = {Phenylethynyl-BODIPY Oligomers: Bright Dyes and Fluorescent Building Blocks}, + Volume = {11}, + Year = {2009}} + +@article{Mus06, + Author = {H. Mustroph and M. Stollenwerk and V. Bressau}, + Date-Added = {2012-05-02 15:28:51 +0200}, + Date-Modified = {2012-05-02 15:28:56 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {2016-2035}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Volume = {45}, + Year = {2006}} + +@article{Win00, + Author = {Winget, P. AND Weber, E. J. AND Cramer, C. J. AND Truhlar D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:18:55 +0200}, + Doi = {10.1039/a909076b}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {anne-f}, + Pages = {1231-1239}, + Timestamp = {2012.02.16}, + Title = {Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines}, + Volume = {2}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/a909076b}} + +@article{Win04, + Author = {Winget, P. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:19:01 +0200}, + Journal = {Theor. Chem. Acc.}, + Owner = {anne-f}, + Pages = {217-227}, + Timestamp = {2012.02.06}, + Title = {Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution}, + Volume = {112}, + Year = {2004}} + +@article{Xu12, + Abstract = { The performance of popular Hartree--Fock-based effective core potentials in Hartree--Fock and density functional calculations of 3d transition metals has been evaluated by basis-set convergence studies for ten cases: the equilibrium bond dissociation energy (De) for dissociation of ground-state Ti2 to ground and excited atoms, the ground-state dissociation energies of FeO, Cu2, ScH, TiH, Sc2, Fe2, and TiV+, and the first excitation energy (Ex) of Ti atom. Each case is studied with 11 or 13 density functionals. For comparison, the accuracy of the all-electron def2-TZVP basis set is tested with both relativistic and nonrelativistic treatments. Convergence and accuracy are assessed by comparing to relativistic all-electron calculations with a nearly complete relativistic basis set (NCBS-DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc-pV5Z-DK basis set for oxygen) and to nonrelativistic all-electron calculations with a nearly complete nonrelativistic basis set (NCBS-NR, which denotes the cc-pV5Z basis set for 3d metals and hydrogen and the ma-cc-pV5Z basis set for oxygen). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic calculations when averaged over all 130 data (13 functionals and ten test cases). The compact effective potential (CEP) relativistic effective core potential (RECP) combined with a valence basis set developed for the many-electron Dirac--Fock (MDF10) RECP performs best in effective core potential calculations and has an average basis-set incompleteness error of 3.7 kcal/mol, which is much larger than that (0.9 kcal/mol) of def2-TZVP relativistic all-electron results. Hence, the def2-TZVP relativistic all-electron calculations are recommended for accurate DFT calculations on 3d transition metals. In addition to our general findings, we observed that all kinds of density functionals do not show the same trends. For example, when ECPs are used with hybrid functionals, which sometimes are not recommended for calculations of transition metal systems, they are found to perform better at achieving the basis-set limit than when used with local functionals and meta-GGA functionals. The most successful combination of RECP and basis set has a basis-set incompleteness error of 1.7--2.4 kcal/mol for hybrid generalized gradient approximations, which is smaller than that of nonrelativistic NCBS calculations (whose average basis-set incompleteness error for hybrid functionals is 2.7--2.9 kcal/mol). The average basis-set incompleteness error in Hartree--Fock calculations is 1.0--4.4 kcal/mol for five of the ECP basis sets but is 5.8--10.8 kcal/mol for six others. }, + Author = {Xu, Xuefei and Truhlar, Donald G.}, + Date-Added = {2012-04-27 13:47:03 +0200}, + Date-Modified = {2012-04-27 13:47:18 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {80-90}, + Title = {Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200558j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200558j}} + +@article{Gib09, + Abstract = {In tandem: Employing a molecular dyad and a cobalt-based electrolyte gives a threefold-increase in open-circuit voltage (VOC) for a p-type NiO device (VOC=0.35 V), and a fourfold better energy conversion efficiency. Incorporating these improvements in a TiO2/NiO tandem dye-sensitized solar cell (TDSC), results in a TDSC with a VOC=0.91 V (see figure; CB=conductance band, VB= valence band).}, + Author = {Gibson, Elizabeth A. and Smeigh, Amanda L. and Le Pleux, Lo{\"\i}c and Fortage, J{\'e}r{\^o}me and Boschloo, Gerrit and Blart, Errol and Pellegrin, Yann and Odobel, Fabrice and Hagfeldt, Anders and Hammarstr{\"o}m, Leif}, + Date-Added = {2012-04-27 13:25:40 +0200}, + Date-Modified = {2012-04-27 13:25:55 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dye-sensitized solar cells, electrolytes, energy conversion, sustainable chemistry}, + Number = {24}, + Pages = {4402--4405}, + Publisher = {WILEY-VCH Verlag}, + Title = {A p-Type NiO-Based Dye-Sensitized Solar Cell with an Open-Circuit Voltage of 0.35 V}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200900423}} + +@article{Ehl93, + Author = {Ehlers, A.W. AND B{\"o}hme, M. AND Dapprich, S. AND Gobbi, A. AND H{\"o}llwarth, A. AND Jonas, V. AND K{\"o}hler, K.F. AND Stegmann, R. AND Veldkamp, A. AND Frenking, G.}, + Date-Added = {2012-04-27 12:52:12 +0200}, + Date-Modified = {2012-04-27 12:52:18 +0200}, + Journal = {Chem. Phys. Lett.}, + Owner = {anne-f}, + Pages = {111}, + Timestamp = {2012.04.27}, + Title = {Aset of f-polarizationfunctions for pseudo-potentialbasissets of the transitionmetalsScî—¸Cu, Yî—¸Ag and Laî—¸Au}, + Volume = {208}, + Year = {1993}} + +@article{Ste84, + Author = {Stevens, W. J. AND Basch, H. AND Krauss, M.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:08 +0200}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {6026-6033}, + Timestamp = {2012.04.27}, + Title = {Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms}, + Volume = {81}, + Year = {1984}} + +@article{Ste92, + Author = {Stevens, W. J. AND Krauss, M. AND Basch, H. AND Jasien, P. G.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:02 +0200}, + Journal = {Can. J. Chem.}, + Owner = {anne-f}, + Pages = {612-630}, + Timestamp = {2012.04.27}, + Title = {Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms}, + Volume = {70}, + Year = {1992}} + +@article{Cas11, + Abstract = {The key elements arising from different linkers between donor (D) and acceptor (A) fragments in D--Ï€--A organic dyes are computationally studied. Taking triarylamine and the cyanoacrylic acid fragments as donor and acceptor units, respectively, the role of the different separators is computationally explored by means of optimized geometries, frontier molecular orbitals, static polarizabilities and hyperpolarizabilities, excitation energies to the lowest excited singlet, the charge-transfer character of the transition, and simulated absorption spectra. The results are compared to two closely related sets of linkers. Electronic-structure calculations on the studied organic dyes are performed with the CIS(D) wave function based method and time-dependent density functional theory (ωB97, ωB97X, and ωPBEh functionals). Solvation effects are introduced with the polarizable continuum model (PCM).}, + Author = {Casanova, David}, + Date-Added = {2012-04-27 10:39:34 +0200}, + Date-Modified = {2012-04-27 10:48:35 +0200}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge transfer, density functional calculations, donor--acceptor systems, dyes/pigments, photophysics}, + Number = {16}, + Pages = {2979--2988}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Role of the Ï€ Linker in Donor--Ï€--Acceptor Organic Dyes for High-Performance Sensitized Solar Cells}, + Volume = {12}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100520}} + +@article{Qin08, + Abstract = { A successful model for the design of efficient dyes for p-type dye-sensitized solar cells (DSSCs) is presented. As an example, a novel and efficient organic dye containing a triphenylamine chromophore has been synthesized and successfully applied in a p-type DSSC. The highest incident photon-to-current conversion efficiency (IPCE) of 18% in the visible region has been obtained, which is the highest value so far in p-type DSSCs. This is remarkably high, considering that only 600 nm thin NiO mesoporous films were used as p-type DSSC electrodes. }, + Author = {Qin, Peng and Zhu, Hongjun and Edvinsson, Tomas and Boschloo, Gerrit and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:36:41 +0200}, + Date-Modified = {2012-04-27 10:48:48 +0200}, + Doi = {10.1021/ja8001474}, + Journal = {J. Am. Chem. Soc.}, + Number = {27}, + Pages = {8570-8571}, + Title = {Design of an Organic Chromophore for P-Type Dye-Sensitized Solar Cells}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8001474}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8001474}} + +@article{Yu12, + Abstract = { Exploring new p-type semiconductor nanoparticles alternative to the commonly used NiO is crucial for p-type dye-sensitized solar cells (p-DSSCs) to achieve higher open-circuit voltages (Voc). Here we report the first application of delafossite CuGaO2 nanoplates for p-DSSCs with high photovoltages. In contrast to the dark color of NiO, our CuGaO2 nanoplates are white. Therefore, the porous films made of these nanoplates barely compete with the dye sensitizers for visible light absorption. This presents an attractive advantage over the NiO films commonly used in p-DSSCs. We have measured the dependence of Voc on the illumination intensity to estimate the maximum obtainable Voc from the CuGaO2-based p-DSSCs. Excitingly, a saturation photovoltage of 464 mV has been observed when a polypyridyl Co3+/2+(dtb-bpy) electrolyte was used. Under 1 Sun AM 1.5 illumination, a Voc of 357 mV has been achieved. These are among the highest values that have been reported for p-DSSCs. }, + Author = {Yu, Mingzhe and Natu, Gayatri and Ji, Zhiqiang and Wu, Yiying}, + Date-Added = {2012-04-27 10:31:51 +0200}, + Date-Modified = {2012-04-27 10:33:25 +0200}, + Doi = {10.1021/jz3003603}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {1074-1078}, + Title = {p-Type Dye-Sensitized Solar Cells Based on Delafossite CuGaO2 Nanoplates with Saturation Photovoltages Exceeding 460 mV}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz3003603}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz3003603}} + +@article{Li10, + Author = {Li, Lin and Gibson, Elizabeth A. and Qin, Peng and Boschloo, Gerrit and Gorlov, Mikhail and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:26:33 +0200}, + Date-Modified = {2012-04-27 10:48:11 +0200}, + Doi = {10.1002/adma.200903151}, + Journal = {Adv. Mater.}, + Keywords = {Nickel oxide, Dye-sensitized solar cells, Energy conversion, Mesoporous Compounds, Photocathodes}, + Number = {15}, + Pages = {1759--1762}, + Publisher = {WILEY-VCH Verlag}, + Title = {Double-Layered NiO Photocathodes for p-Type DSSCs with Record IPCE}, + Volume = {22}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200903151}} + +@article{Pre11, + Abstract = {We have carried out theoretical investigation aiming at modelling the assessment of mechanisms of photoinduced processes in a recent p-type organic metal-free dye derived from the triphenylamine (P-1) structure. In the P-1 system{,} one uses the triphenylamine moiety as the electron donor{,} malononitrile as the electron acceptor{,} and a thiophene that plays the role of the conjugated chain. Basically{,} the difference between the P-1 dye and the common organic dyes used in the n-type DSSC field is the anchoring group located on the electron donor group. In a first step{,} DFT and TDDFT approaches have been exploited to calculate the key parameters controlling both the intramolecular charge transfer (ICT) and hole transfer rate constants in the Gurney-Gerischer-Marcus (GGM) formalism{,} for either a solvent-controlled adiabatic or a nonadiabatic electron transfer. These are: (i) the electronic coupling; (ii) the reorganization energies; and (iii) the variation of the Gibbs energy. The gathered results are in agreement with the experimental trends. (i) The vertical ICT excited states energy has been calculated at 2.67 eV{,} in perfect line with the experiment (2.65 eV). (ii) Two mechanisms can be conceived for the hole transfer and regeneration process. The first deals with the reduction of dye molecule at the excited state followed by an electron transfer from the reduced dye to the oxidized regenerator. The second implies a redox reaction between the excited dye and the oxidized regenerator{,} followed by an electron transfer from the cathode to the oxidized dye. (iii) Our theoretical investigation suggests that the first mechanism is dominant. Secondly{,} we propose structural modifications improving the TPA-based DSSCs hole transfer efficiency and we show that an additional -CN graft on the malononitrile unit combined to the functionalisation of the TPA moieties by -OMe groups (to give P-1b) should significantly improve the key parameters related to the electron injection. Indeed{,} for P-1b{,} we have noticed an increase of both the RLHE factor (0.907) and the injection driving force (-0.33 eV). This dye is therefore expected to be a very promising molecule in the p-type DSSC field.}, + Author = {Preat, Julien and Hagfeldt, Anders and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:13:31 +0200}, + Date-Modified = {2012-04-27 10:13:49 +0200}, + Doi = {10.1039/C1EE01638E}, + Issue = {11}, + Journal = {Energy Environ. Sci.}, + Pages = {4537-4549}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01638E}} + +@article{Pre10c, + Abstract = {The technology to convert sunlight into electric current by employing organic photovoltaic systems has been an issue of an intensive research over the last two decades and nowadays receives an increasing industrial interest. Dye-sensitised solar cells (DSSCs) provide a technically and economically credible alternative to the present well-known p-n junction or thin film photovoltaic devices. In this Perspective{,} we review the basic concepts of DSSCs and we specifically discuss the recent theoretical research aimed at optimising DSSC{'}s properties{,} as well as several of the controversial and emerging issues in this field.}, + Author = {Preat, Julien and Jacquemin, Denis and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:12:59 +0200}, + Date-Modified = {2012-04-27 10:13:13 +0200}, + Doi = {10.1039/C000474J}, + Issue = {7}, + Journal = {Energy Environ. Sci.}, + Pages = {891-904}, + Publisher = {The Royal Society of Chemistry}, + Title = {Towards new efficient dye-sensitised solar cells}, + Volume = {3}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C000474J}} + +@article{Ore91, + Author = {O'Regan, B. AND Graetzel, M.}, + Comment = {publication non accessible}, + Date-Added = {2012-04-27 09:58:12 +0200}, + Date-Modified = {2012-04-27 09:58:20 +0200}, + Journal = {Nature}, + Owner = {anne-f}, + Pages = {737-740}, + Timestamp = {2012.03.07}, + Title = {A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films}, + Volume = {353}, + Year = {1991}} + +@article{Iss10, + Abstract = { The absolute potential of the standard hydrogen electrode, SHE, was calculated on the basis of a thermodynamic cycle involving H2(g) atomization, ionization of H(g)* to H(g)+, and hydration of H+. The most up-to-date literature values on the free energies of these reactions have been selected and, when necessary, adjusted to the electron convention Fermi--Dirac statistics since both e-- and H+ are fermions. As a reference state for the electron, we have chosen the electron at 0 K, which is the one used in computational chemistry. Unlike almost all previous estimations of SHE, ΔGaq⊖(H+) was used instead of the real potential, αaq(H+). This choice was made to obtain a SHE value based on the chemical potential, which is the appropriate reference to be used in theoretical computations of standard reduction potentials. The result of this new estimation is a value of 4.281 V for the absolute potential of SHE. The problem of conversion of standard reduction potentials (SRPs) measured or estimated in water to the corresponding values in nonaqeuous solvents has also been addressed. In fact, thermochemical cycles are often used to calculate SRPs in water versus SHE, and it is extremely important to have conversion factors enabling estimation of SRPs in nonaqueous solvents. A general equation relating E⊖ of a generic redox couple in water versus the SHE to the value of E⊖ in an organic solvent versus the aqueous saturated calomel electrode is reported. }, + Author = {Isse, Abdirisak A. and Gennaro, Armando}, + Date-Added = {2012-04-27 09:55:42 +0200}, + Date-Modified = {2012-04-30 11:08:58 +0200}, + Doi = {10.1021/jp100402x}, + Journal = {J. Phys. Chem. B}, + Number = {23}, + Pages = {7894-7899}, + Title = {Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100402x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100402x}} + +@article{Mar09b, + Author = {Marenich, A. V. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 09:24:11 +0200}, + Date-Modified = {2012-04-27 09:24:27 +0200}, + Journal = {J. Phys. Chem. B}, + Owner = {anne-f}, + Pages = {6378--6396}, + Timestamp = {2012.01.26}, + Title = {Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions}, + Volume = {113}, + Year = {2009}} + +@article{Roy08, + Author = {Roy, L. E. AND Batista, E. R. AND Hay, P. J.}, + Date-Added = {2012-04-27 09:22:20 +0200}, + Date-Modified = {2012-04-27 09:22:28 +0200}, + Journal = {Inorg. Chem.}, + Owner = {anne-f}, + Pages = {9228--9237}, + Timestamp = {2012.02.16}, + Title = {Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase}, + Volume = {47}, + Year = {2008}} + +@article{Hay85a, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:06 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {270--283}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg}, + Volume = {82}, + Year = {1985}} + +@article{Hay85b, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:14 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {284--298}, + Timestamp = {2012.04.19}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi}, + Volume = {82}, + Year = {1985}} + +@article{Hay85c, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:28 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {299--310}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals}, + Volume = {85}, + Year = {1985}} + +@article{Sha11b, + Author = {Sharkas, K. and Toulouse, J. and Savin, A.}, + Date-Added = {2012-04-26 14:30:37 +0200}, + Date-Modified = {2012-04-26 14:32:27 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {064113}, + Volume = {134}, + Year = {2011}} + +@misc{zzz-00-3, + Date-Added = {2012-04-26 14:20:06 +0200}, + Date-Modified = {2012-04-26 14:20:06 +0200}, + Note = {Average for the three TD functionals and ten molecules investigated.}} + +@misc{zz-00-4, + Date-Added = {2012-04-26 14:18:02 +0200}, + Date-Modified = {2012-04-26 14:19:33 +0200}} + +@article{Yam11, + Abstract = {The photophysics of indigo as well as of bispyrroleindigo{,} the basic chromophore of indigo{,} has been investigated with ab initio electronic-structure calculations. Vertical electronic excitation energies and excited-state potential-energy profiles have been calculated with the CASSCF{,} CASPT2 and CC2 methods. The calculations reveal that indigo and bispyrroleindigo undergo intramolecular single-proton transfer between adjacent N-H and C[double bond{,} length as m-dash]O groups in the 1[small pi][small pi]* excited state. The nearly barrierless proton transfer provides the pathway for a very efficient deactivation of the 1[small pi][small pi]* state via a conical intersection with the ground state. While a low-lying S1-S0 conical intersection exists also after double-proton transfer{,} the latter reaction path exhibits a much higher barrier. The reaction path for trans [rightward arrow] cis photoisomerization via the twisting of the central C[double bond{,} length as m-dash]C bond has been investigated for bispyrroleindigo. It has been found that the twisting of the central C[double bond{,} length as m-dash]C bond is unlikely to play a role in the photochemistry of indigo{,} because of a large potential-energy barrier and a rather high energy of the S1-S0 conical intersection of the twisted structure. These findings indicate that the exceptional photostability of indigo is the result of rapid internal conversion via intramolecular single-proton transfer{,} combined with the absence of a low-barrier reaction path for the generation of the cis isomer via trans [rightward arrow] cis photoisomerization.}, + Author = {Yamazaki, Shohei and Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2012-04-25 14:04:44 +0200}, + Date-Modified = {2012-04-25 14:04:51 +0200}, + Doi = {10.1039/C0CP01901A}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1618-1628}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular mechanisms of the photostability of indigo}, + Url = {http://dx.doi.org/10.1039/C0CP01901A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP01901A}} + +@article{Nag04b, + Abstract = {Excited-state dynamics and mechanisms of the rapid deactivation process of indigo carmine (InC) were investigated by means of femtosecond transient absorption spectroscopy and steady-state Raman spectroscopy. Solvent dependence of the excited-state lifetime revealed that intermolecular hydrogen-bonding with the solvent molecule is more effective than the intramolecular ones to accelerate the deactivation process. Steady-state Raman spectra in the low-frequency region indicated a loss of molecular planarity in protic solvents. It was concluded that the hydrogen-bonding in the excited state{,} which leads to the twisting around the central C[double bond{,} length as m-dash]C bond and/or to the out-of-plane deformation{,} was of crucial importance in the rapid deactivation.}, + Author = {Nagasawa, Yutaka and Taguri, Ryo and Matsuda, Hirohisa and Murakami, Masataka and Ohama, Mitsuo and Okada, Tadashi and Miyasaka, Hiroshi}, + Date-Added = {2012-04-25 14:01:55 +0200}, + Date-Modified = {2012-04-25 14:02:07 +0200}, + Doi = {10.1039/B409443C}, + Issue = {23}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5370-5378}, + Publisher = {The Royal Society of Chemistry}, + Title = {The effect of hydrogen-bonding on the ultrafast electronic deactivation dynamics of indigo carmine}, + Url = {http://dx.doi.org/10.1039/B409443C}, + Volume = {6}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B409443C}} + +@article{Mil98, + Abstract = {The present study was undertaken to investigate the potential of spectrophotometric and fluorimetric techniques for identifying the materials used in artistic paintings. Two classes of organic colorants were examined, anthraquinoid and indigoid dyes, in their naturally occurring and synthetic forms. Absorption and fluorescence spectra were recorded in both solution and solid layer using linseed oil as a binder. Fluorescence quantum yields were determined. A non-destructive, instrumental set-up to record fluorescence spectra on painted surfaces was successfully tested. The solvent effects on the spectra of the dyes are interpreted in terms of intra- and inter-molecular hydrogen-bonding interactions. Molecular aggregation of indigo was investigated in dichloroethane solution and assigned to a dimer. The spectra recorded from the painted surfaces are broader than in solution. However, the emission spectra are still suitable to identify the colorants.}, + Author = {C Miliani and A Romani and G Favaro}, + Date-Added = {2012-04-25 14:00:09 +0200}, + Date-Modified = {2012-04-25 14:00:26 +0200}, + Doi = {10.1016/S1386-1425(97)00240-0}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Fluorimetry}, + Number = {4}, + Pages = {581--88}, + Title = {A spectrophotometric and fluorimetric study of some anthraquinoid and indigoid colorants used in artistic paintings}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Volume = {54}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(97)00240-0}} + +@article{Ron12b, + Abstract = { The photoreaction of indigo and two other derivatives in its reduced (leuco) form was investigated by absorption and fluorescence (steady-state and time-resolved) techniques. The fluorescence quantum yield (Ï•F) dependence with the UV irradiation time was found to increase up to a value of Ï•F ≈ 0.2--0.3 (after 16 min) for indigo and Ï•F = 0.2 (at ∼150 min) for its derivative 4,4′-dibutoxy-7,7′-dimethoxy-5,5′-dinitroindigo (DBMNI). With a model compound, where rotation around the central C--C bond is blocked, the Ï•F value was found constant with the UV irradiation time. Time-resolved fluorescence revealed that initially the decays are fitted with a biexponential law (with 0.12 and 2.17 ns), ending with an almost monoexponential decay (∼2.17 ns). Quantum yields for the isomerization photoreaction (Ï•R) were also obtained for indigo and DBMNI with values of 0.9 and 0.007, respectively. The results are rationalized in terms of a photoisomerization (conversion) reaction occurring in the first excited singlet state of trans to cis forms of leuco indigo. }, + Author = {Rond{\~a}o, R. and Seixas de Melo, J. and Melo, M. J. and Parola, A. J.}, + Date-Added = {2012-04-25 13:51:53 +0200}, + Date-Modified = {2012-04-25 13:52:03 +0200}, + Doi = {10.1021/jp211996f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp211996f}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2826-2832}, + Title = {Excited-State Isomerization of Leuco Indigo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp211996f}} + +@article{Ron12, + Abstract = {A comprehensive investigation of the solution photophysics of a 5{,}5[prime or minute]-methylene-bridged polymeric indigo{,} a statistical copolymer consisting of indigo and N-acetylindigo units{,} was performed in organic solvents at room temperature and further compared with indigo. A complete spectral and photophysical characterization based on photoacoustic calorimetry{,} steady-state and time-resolved fluorescence data was undertaken. A fluorescence quantum yield of 0.00037 and an intersystem crossing singlet-to-triplet quantum yield of 0.006 (close to the value for indigo) were obtained{,} leading to a value of 0.9936 for the S1 [long arrow{,} wavy then straight] S0 internal conversion (IC) quantum yield. Spectral and photophysical characteristics similar to indigo were obtained with{,} however{,} a special signature: it (mainly) decays single exponentially (in contrast with indigo{,} found to decay bi-exponentially){,} with a decay time value of 40-50 ps and an even more efficient S1 [long arrow{,} wavy then straight] S0 IC deactivation channel{,} related to an efficient energy migration within an energetic ladder of the polymer chromophoric segments. The photochemistry of this polymer{,} namely the degradation under light excitation{,} was also investigated and the obtained photoreaction quantum yield ([curly or open phi]R) in DMF was found to be 0.003{,} which is lower than the previously determined value for indigo in the same solvent ([curly or open phi]R = 0.0078). The overall data indicate that although the polymer and indigo have a close finger-print{,} the former is more stable which is suggested to be due to the additional intramolecular energy transfer process (within different chromophoric units) found with the polymer.}, + Author = {Rondao, R. and de Melo, J. Seixas and Schaberle, F. A. and Voss, G.}, + Date-Added = {2012-04-25 13:51:05 +0200}, + Date-Modified = {2012-04-25 13:51:10 +0200}, + Doi = {10.1039/C2CP23266A}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1778-1783}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state characterization of a polymeric indigo}, + Url = {http://dx.doi.org/10.1039/C2CP23266A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23266A}} + +@article{Ron10b, + Abstract = {A comprehensive characterization of the electronic spectral and photophysical properties of the leuco (reduced) form of several indigo derivatives, including indigo and Tyrian Purple, with di-, tetra-, and hexa-substitution, was obtained in solution. The characterization involves absorption, fluorescence, and triplet--triplet absorption spectra, together with quantitative measurements of quantum yields of fluorescence, Ï•F (0.46--0.04), intersystem crossing, Ï•T (0.013--0.034), internal conversion, Ï•IC, and the corresponding lifetimes. The position and degree of substitution promote differences in the spectral and photophysical properties displayed by the investigated leuco derivatives. The Ï•F values are about two orders of magnitude higher than those previously obtained for the corresponding keto forms. Also in contrast with the behavior found for the keto forms, the S1∼∼→T1 intersystem crossing is an efficient route for the excited-state deactivation channel. These findings strengthen the fact that, in contrast to keto indigo where the internal conversion dominates the deactivation of the excited-state, with leuco indigo (and derivatives), the excited state deactivation involves competition between internal conversion, triplet state formation, and fluorescence. A time-resolved investigation of one of the compounds in glycerol showed the presence of a photoisomerization process.}, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Voss, Gundula}, + Date-Added = {2012-04-25 13:49:02 +0200}, + Date-Modified = {2012-04-25 13:49:09 +0200}, + Doi = {10.1002/cphc.201000082}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, dyes/pigments, indigo, photophysics, redox chemistry}, + Number = {9}, + Pages = {1903--1908}, + Publisher = {WILEY-VCH Verlag}, + Title = {Characterization of the Excited States of Indigo Derivatives in their Reduced Forms}, + Url = {http://dx.doi.org/10.1002/cphc.201000082}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000082}} + +@article{Ron10, + Abstract = { A comprehensive investigation of the electronic spectral and photophysical properties of the oxidized form of indigo, dehydroindigo (DHI), has been carried out in solution at 293 K. It is shown that dehydroindigo readily converts into its neutral keto form, the blue indigo, in a process which depends on the solvent and water content of the medium. DHI was investigated in toluene, in benzene, and in methanol and it was found that both the oxidized and the keto indigo forms are present in solution. In marked contrast to what has been found for keto-indigo, where the internal conversion channel dominates >99% of the excited state deactivation, or with the fully reduced leuco-indigo, where fluorescence, internal conversion, and singlet-to-triplet intersystem crossing coexist, in the case of DHI in toluene and benzene, the dominant excited state deactivation channel involves the triplet state. Triplet state yields (Ï•T) of 70--80%, with negligible fluorescence (≤0.01%) are observed in these solvents. In methanol the Ï•T value decreases to ∼15%, with an increase of the fluorescence quantum yield to 2%, which makes these processes competitive with the S1 ⇠S0 internal conversion deactivation process. The data are experimentally compatible with the existence of a lowest lying singlet excited state of n,Ï€* origin in toluene and of Ï€,Ï€* origin in methanol. A time-resolved investigation in the picosecond time domain suggests that the emission of DHI involves three interconnected species (involving rotational isomerism), with relative contributions depending on the emission wavelength. DFT calculations (B3LYP 6-31G** level) were performed in order to characterize the electronic ground (S0) and excited singlet (S1) and triplet (T1) states of DHI. The HOMO--LUMO transition was found to accompany an n → Ï€* transition of the oxygen nonbonding orbitals to the central CC and adjacent C--N bonds. Calculations also revealed that in S0 the two indole-like moieties deviate from planarity from ca. 20$\,^{\circ}$, whereas in S1 and T1 the predicted structure is basically planar; a gradual decrease of the carbon--carbon central bond distance is seen in the order S0, S1, T1. An additional study on the blue pigment Maya Blue was made, and the comparison between the solid-state spectra of indigo, DHI, and Maya Blue suggests that, in line with recent investigations, DHI is present together with indigo in Maya Blue. These results are relevant to the discussion of the involvement of dehydroindigo in the palette of colors of the ancient Maya Blue pigment. }, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Bonif{\'a}cio, Vasco D. B. and Melo, Maria J.}, + Date-Added = {2012-04-25 13:47:01 +0200}, + Date-Modified = {2012-04-25 13:56:08 +0200}, + Doi = {10.1021/jp907718k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907718k}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {1699-1708}, + Title = {Dehydroindigo, the Forgotten Indigo and Its Contribution to the Color of Maya Blue}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907718k}} + +@article{Sei07, + Author = {Seixas de Melo, J. S. and Burrows, Hugh D. and Serpa, Carlos and Arnaut, Luis G.}, + Date-Added = {2012-04-25 13:41:30 +0200}, + Date-Modified = {2012-04-25 13:55:38 +0200}, + Doi = {10.1002/anie.200604679}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {calorimetry, dyes/pigments, kinetics, photochemistry, radiolysis}, + Number = {12}, + Pages = {2094--2096}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Triplet State of Indigo}, + Url = {http://dx.doi.org/10.1002/anie.200604679}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200604679}} + +@article{Nga07, + Abstract = {The electronic structure of indigo was determined using B3LYP functional and different basis sets. The first triplet 3Au (C2h) state of indigo is characterized by the singlet{\^a}€``triplet gaps of {\^I}''ET{\^a}€``S(vertical) = 1.23 eV and {\^I}''ET{\^a}€``S(adiabatic) = 0.95 eV (recent experiment: 1.04 {\^A}$\pm$ 0.1 eV). The vertical S1{\^a}€``T1 gap amounts to 1.0 eV (exptl: 0.91 {\^A}$\pm$ 0.1 eV). The electron localization function (ELF) and spin density analysis show that the singlet{\^a}€``triplet excitation is accompanied by a migration of electrons from the CC bond and N-atoms to the adjacent C{\^a}€``C and C{\^a}€``N bonds. A low ionization energy is confirmed for indigo IEa = 6.9 eV.}, + Author = {Vu Thi Ngan and G. Gopakumar and Tran Thanh Hue and Minh Tho Nguyen}, + Date-Added = {2012-04-25 13:39:35 +0200}, + Date-Modified = {2012-04-25 13:39:49 +0200}, + Doi = {10.1016/j.cplett.2007.10.015}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1{\^a}€``3}, + Pages = {11 - 17}, + Title = {The triplet state of indigo: Electronic structure calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Volume = {449}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.10.015}} + +@article{Sei06b, + Abstract = { Spectral and photophysical properties of the indigo derivative Cibalackrot in keto and reduced (leuco) forms were studied by absorption spectra, fluorescence and pulse radiolysis and compared with the structurally similar indigo. With the keto form of this dye, fluorescence (φF = 0.76) and intersystem crossing (φT = 0.11) are dominant, whereas with indigo, efficient internal conversion (φIC = 0.99) is observed, probably involving proton transfer through intramolecular hydrogen bonds. With Cibalackrot, this pathway is blocked, supporting the above model for indigo. With the reduced form of Cibalackrot, more than 98% of the absorbed quanta are dissipated through S1 ∼∼→ S0 internal conversion, which contrasts with leuco-indigo, where fluorescence (φF = 0.35), internal conversion (φIC = 0.53) and intersystem crossing (φT = 0.125) are found to be competitive. In addition, a synthetic precursor of Cibalackrot (preCiba) was also investigated. This has a rigid molecular structure (with a moiety identical to Cibalackrot and the other to indigo), but intra- or intermolecular proton transfer is allowed between adjacent carbonyl and N--H groups. With this precursor in its keto structure the photophysical parameters are generally very close to those of the keto form of indigo, and different from those of Cibalackrot. A more detailed investigation of the time-decay profiles of preCiba in dioxane (and with added water and D2O) has shown that these follow biexponential laws with a shorter component of 14--25 ps, which appears associated with a risetime at longer wavelength emissions (and to a positive preexponential at shorter emission wavelengths) and a longer lived (decay) component of 104--130 ps. In the steady-state spectra of preCiba, the variation with temperature reveals a blue shift of the emission maxima, which is interpreted as the presence (simultaneous emission) of two species (keto and enol) in the excited state. Indigo and deuterated indigo are also found to present a similar behavior. The overall data are interpreted as to be due to an excited-state process involving the proton transfer between keto and enol forms. Rate constants with values of 7 × 1010 s-1 for preCiba and 1.6 × 1011 s-1 for deuterated indigo were obtained. This inverse isotope effect is justified on the basis of the proposed model for proton-transfer excited-state deactivation. }, + Author = {Seixas de Melo, J. and Rond{\~a}o, R. and Burrows, H. D. and Melo, M. J. and Navaratnam, S. and Edge, R. and Voss, G.}, + Date-Added = {2012-04-25 13:34:40 +0200}, + Date-Modified = {2012-04-25 13:34:52 +0200}, + Doi = {10.1021/jp057451w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp057451w}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13653-13661}, + Title = {Photophysics of an Indigo Derivative (Keto and Leuco Structures) with Singular Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp057451w}} + +@article{Ama11c, + Abstract = {The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. + +The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. + +The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes{\^a}€{\texttrademark} spectroscopic properties of interest in the cultural heritage field.}, + Author = {Anna Amat and Francesca Rosi and Costanza Miliani and Antonio Sgamellotti and Simona Fantacci}, + Date-Added = {2012-04-25 11:26:34 +0200}, + Date-Modified = {2019-07-15 14:06:32 +0200}, + Doi = {10.1016/j.molstruc.2010.11.046}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Hydrogen bond}, + Pages = {43--51}, + Title = {Theoretical and experimental investigation on the spectroscopic properties of indigo dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Volume = {993}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2010.11.046}} + +@article{Til09, + Abstract = { Car--Parrinello structural optimizations of realistic models of the Maya Blue (MB) hybrid material are combined with TDDFT calculations of the electronic excitation spectra to identify the nature of the fundamental guest--host interactions leading to the unusual stability of this pigment. The comparison with the features of the experimental visible spectrum reveals that the main mode of interaction between the host solid (the palygorskite clay) and the guest molecule (the organic indigo dye) involves the coordination of the carbonyl group of the dye by Al3+ ions exposed at the edge of the palygorskite tunnels. Analogous Mg2+--dye interactions which do not strongly affect the MB visible spectrum can also be present. Thermal treatment used in the preparation of the pigment appears therefore essential to release some of the structural water molecules tightly bound to the Al3+ ions in the internal clay surface, thus leaving them available to coordinate the organic molecule. Moderate heating also favors the oxidation of indigo to dehydroindigo (DHI): the spectral features of the latter complex with Al3+ are in remarkable agreement with the experimental spectrum, thus confirming the substantial role of DHI in the properties of Maya Blue. }, + Author = {Tilocca, Antonio and Fois, Ettore}, + Date-Added = {2012-04-25 11:24:20 +0200}, + Date-Modified = {2012-04-25 11:24:31 +0200}, + Doi = {10.1021/jp810945a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp810945a}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {8683-8687}, + Title = {The Color and Stability of Maya Blue: TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp810945a}} + +@article{Arn05, + Author = {Arnold, D. E.}, + Date-Added = {2012-04-25 10:58:50 +0200}, + Date-Modified = {2012-04-25 10:59:32 +0200}, + Journal = {Ancient Mesoamerica}, + Pages = {51--62}, + Title = {MAYA BLUE AND PALYGORSKITE: A second possible pre-Columbian source}, + Volume = {16}, + Year = {2005}} + +@article{San06, + Abstract = {Maya blue is an organo-clay artificial pigment composed of indigo and palygorskite. It was invented and frequently used in Mesoamerica in ancient times (eighth to 16th centuries). We analyse in this paper one of the characteristics of Maya blue that has attracted the attention of scientists since its rediscovery in 1931: its high stability against chemical aggression (acids, alkalis, solvents, etc.) and biodegradation, which has permitted the survival of many works of art for centuries in hostile environments, such as the tropical forest. We have reproduced the different methods proposed to produce a synthetic pigment with the characteristics of the ancient Maya blue. The stability of the pigments produced using either palygorskite or sepiolite has been analysed by performing acid attacks of different intensities. The results are analysed in terms of pigment decolouration and destruction of the clay lattice, revealed by X-ray diffraction. Palygorskite pigments are much more resistant than sepiolite pigments. It is shown that indigo does not protect the clay lattice against acid aggression. We show that Maya blue is an extremely resistant pigment, but it can be destroyed using very intense acid treatment under reflux.}, + Author = {Sanchez Del Rio, M. and Martinetto, P. and Reyes-Valerio, C. and Dooryhee, E. and Suarez, M.}, + Date-Added = {2012-04-25 10:57:47 +0200}, + Date-Modified = {2012-04-25 11:12:06 +0200}, + Doi = {10.1111/j.1475-4754.2006.00246.x}, + Issn = {1475-4754}, + Journal = {Archaeometry}, + Keywords = {MAYA BLUE, PIGMENT, PALYGORSKITE, SEPIOLITE, INDIGO, ACID RESISTANCE}, + Number = {1}, + Pages = {115--130}, + Publisher = {Blackwell Publishing Ltd}, + Title = {SYNTHESIS AND ACID RESISTANCE OF MAYA BLUE PIGMENT*}, + Url = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}, + Volume = {48}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}} + +@article{Coh01, + Author = {Cohen, A. J. and Handy, N. C.}, + Date-Added = {2012-04-24 14:44:00 +0200}, + Date-Modified = {2018-03-20 12:30:25 +0000}, + Journal = {Mol. Phys.}, + Pages = {607--615}, + Title = {Dynamic Correlation}, + Volume = {99}, + Year = {2001}} + +@article{Jac12d, + Author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2012-04-24 14:13:06 +0200}, + Date-Modified = {2016-01-06 13:06:02 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2359--2372}, + Title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Mar11b, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G. and Guido, Ciro G. and Mennucci, Benedetta and Scalmani, G. and Frisch, Michael J.}, + Date-Added = {2012-04-23 16:38:08 +0200}, + Date-Modified = {2014-05-05 16:16:34 +0000}, + Journal = {Chem. Sci.}, + Pages = {2143--2161}, + Title = {Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model}, + Volume = {2}, + Year = {2011}} + +@article{Jaq07, + Abstract = { We present results of density functional calculations for the standard reduction potential of the Ru3+|Ru2+ couple in aqueous solution. The metal cations are modeled as [Ru(H2O)n]q+ surrounded by continuum solvent (q = 2, 3; n = 6, 18). The continuum model includes bulk electrostatic polarization as well as atomic surface tensions accounting for the deviation of the second or third hydration shell from the bulk. After consideration of 37 density functionals with 5 different basis sets, it has been found that hybrid and hybrid meta functionals provide the most accurate predictions for the [Ru(H2O)n]q+ geometries and for the corresponding reduction potential in comparison with available experimental data. The gas-phase ionization potentials of [Ru(H2O)n]2+ calculated by density functional theory are also compared to results of ab initio computations using second-order M{\o}ller--Plesset perturbation theory. The difference in solvation free energies of Ru3+ and Ru2+ varies from --10.56 to --10.99 eV for n = 6 and from --6.83 to --7.45 eV for n = 18 depending on the density functional and basis set quality. The aqueous standard reduction potential is overestimated when only the first solvation shell is treated explicitly and is underestimated when the first and second solvation shells are treated explicitly. }, + Author = {Jaque, Pablo and Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:45:23 +0200}, + Date-Modified = {2012-04-27 09:50:05 +0200}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {5783-5799}, + Title = {Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp066765w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp066765w}} + +@article{Kel06, + Abstract = { Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. J.; Earhart, A. D.; Coe, J. V. J. Phys. Chem. A 1998, 102, 7787), who applied the cluster pair approximation to a less diverse and smaller data set of ions. We agree with previous workers who advocated the value of --265.9 kcal/mol for the absolute aqueous solvation free energy of the proton. Considering the uncertainties associated with the experimental gas-phase free energies of ions that are required to use the cluster pair approximation as well as analyses of various subsets of data, we estimate an uncertainty for the absolute aqueous solvation free energy of the proton of no less than 2 kcal/mol. Using a value of --265.9 kcal/mol for the absolute aqueous solvation free energy of the proton, we expand and update our previous compilation of absolute aqueous solvation free energies; this new data set contains conventional and absolute aqueous solvation free energies for 121 unclustered ions (not including the proton) and 147 conventional and absolute aqueous solvation free energies for 51 clustered ions containing from 1 to 6 water molecules. When tested against the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data. }, + Author = {Kelly, Casey P. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:44:16 +0200}, + Date-Modified = {2012-04-27 09:49:54 +0200}, + Doi = {10.1021/jp063552y}, + Journal = {J. Phys. Chem. B}, + Number = {32}, + Pages = {16066-16081}, + Title = {Aqueous Solvation Free Energies of Ions and Ion--Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp063552y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp063552y}} + +@article{Fan03, + Author = {Fantacci, S. and De Angelis, F. and Selloni, A.}, + Date-Added = {2012-04-08 17:45:45 +0200}, + Date-Modified = {2012-04-08 17:45:59 +0200}, + Journal = {J. Am. Chem. Soc.}, + Owner = {anne-f}, + Pages = {4381--4387}, + Timestamp = {2012.02.28}, + Title = {Absorption Spectrum and Solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory}, + Volume = {125}, + Year = {2003}} + +@article{Lew04, + Author = {Lewis, A. and Bumpus, J. A. and Truhlar, D. G. and Cramer, C. J.}, + Date-Added = {2012-04-08 17:42:01 +0200}, + Date-Modified = {2012-04-08 17:42:26 +0200}, + Journal = {J. Chem. Educ.}, + Number = {4}, + Owner = {anne-f}, + Pages = {596--604}, + Timestamp = {2011.12.06}, + Title = {Molecular modeling of environmentally important processes: Reduction potentials}, + Volume = {81}, + Year = {2004}} + +@article{Pel11, + Author = {Pellegrin, Y. and Pleux, L. L. and Blart, E. and Renaud, A. and Chavillon, B. and Szuwarski, N. and Boujtita, M. and Cario, L. and Jobic, S. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2012-04-08 17:23:20 +0200}, + Date-Modified = {2013-11-13 10:06:25 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {235-242}, + Timestamp = {2011.11.30}, + Title = {Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups}, + Volume = {219}, + Year = {2011}} + +@article{Han91, + Author = {Hansch, Corwin. and Leo, A. and Taft, R. W.}, + Date-Added = {2012-04-06 20:24:59 +0200}, + Date-Modified = {2012-04-06 20:25:14 +0200}, + Doi = {10.1021/cr00002a004}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00002a004}, + Journal = {Chem. Rev.}, + Number = {2}, + Pages = {165-195}, + Title = {A survey of Hammett substituent constants and resonance and field parameters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Volume = {91}, + Year = {1991}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00002a004}} + +@article{She98, + Abstract = {AM1 calculations are performed to study the non-linear optical properties of push-pull polyenes. On adopting different donor and acceptor groups in hexatriene a set of hexatriene derivatives is obtained whose bond length alternations (BLA) are calculated to be -0.070 to 0.110 A{,} ranging from a charge-separated form to a neutral polyene form. Another parameter{,} [small delta]DA[prime or minute] is also introduced to characterize the effectiveness of donor-acceptor pairs. The relationships between the polarizabilities and [small delta]DA[prime or minute] or BLA are investigated{,} giving an insight into the electronic origin of the linear and non-linear responses of these donor-acceptor substituted polyene molecules. The results may provide structural guides on selecting donor and acceptor groups for synthesizing molecules with desired non-linear optical (NLO) properties.}, + Author = {Sheng, Yinghong and Jiang, Yuansheng and Wang, Xiao-Chuan}, + Date-Added = {2012-04-06 20:15:33 +0200}, + Date-Modified = {2012-04-06 20:15:38 +0200}, + Doi = {10.1039/A703928J}, + Issue = {1}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {47-52}, + Publisher = {The Royal Society of Chemistry}, + Title = {AM1 study of the relationship between the donor-acceptor strength and the polarizabilities of push-pull polyenes}, + Url = {http://dx.doi.org/10.1039/A703928J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A703928J}} + +@article{Bad05, + Author = {Badaeva, E. A. and Tomofeeva, T. V. and Masunov, A. and Tretiak, S.}, + Date-Added = {2012-04-06 20:11:30 +0200}, + Date-Modified = {2012-04-06 20:12:24 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {7276--7284}, + Title = {Role of Donor-Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes: A TD-DFT Study}, + Volume = {109}, + Year = {2005}} + +@article{Mon11b, + Abstract = {The absorption spectrum of spinach plastocyanin protein is studied at time dependent density functional theory level. The reversible copper I{\^a}€``copper II oxido-reduction is also taken into account and the role of the protein is considered. The effects of the macromolecule environment are taken into account by a hybrid quantum mechanics/molecular mechanics method. The electrostatic interactions between the active site and the rest of the molecule have been shown to modify greatly the properties of the system and non-equilibrium polarization response of the protein environment to the transition has been considered in our model by the inclusion of a dielectric constant in the molecular mechanical part. The geometrical effects have also been considered by comparing results in the protein with simple isolated model systems. Particular attention is devoted to the intense 600 nm absorption band, and both oxidized (copper II) and reduced (copper I) systems have been studied. The nature of the excited states has been analyzed by using natural transition orbitals formalism. The redox properties of the protein have been analyzed by comparison of oxidized and reduced system, and the easy electron transfer is explained by the fact that the coordination geometry of the copper ion is constrained by the protein structure.}, + Author = {Antonio Monari and Thibaut Very and Jean-Louis Rivail and Xavier Assfeld}, + Date-Added = {2012-04-06 18:29:54 +0200}, + Date-Modified = {2013-12-18 20:10:25 +0000}, + Doi = {10.1016/j.comptc.2011.11.026}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Redox properties}, + Pages = {119--125}, + Title = {A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.11.026}} + +@article{Kat10, + Abstract = { Recently, branching and click chemistry strategies have been combined to design a series of optically active chromophores built from triazole moieties. These triazole-based multipolar chromophores have been shown to be promising candidates for two-photon absorption (TPA) transparency optimization in perspective of optical limiting in the visible region. In this work, the nature of one- and two-photon absorption properties in a family of triazole-based chromophores has been investigated using hybrid time-dependent density functional theory (TD-DFT). We use recent extensions of TD-DFT to determine nonlinear optical responses and natural transition orbitals to analyze the underlying electronic processes. Our results are also interpreted in the framework of the Frenkel exciton model. In agreement with experimental data, we found that introducing a triazole moiety into multibranched chromophores substantially modifies their optical behavior due to changes in electronic delocalization and charge-transfer properties between donating end groups and the branching center that can be controlled by the triazole ring. Structural conformations via modulation of the torsion between phenyl and triazole rings significantly alter the excited state electronic structure. Moreover, isomer positioning also greatly influences both linear and nonlinear optical responses such as TPA. Our theoretical findings allow elucidation of these differences and contribute to the general understanding of structure--property relations. Consequently, the interplay of donor/acceptor strength, triazole regioisomerism, and branching are shown to provide flexible means allowing for precise tuning of both linear and nonlinear optical responses, thus opening new perspectives toward synergic TPA architectures. }, + Author = {Katan, Claudine and Blanchard-Desce, Mireille and Tretiak, Sergei}, + Date-Added = {2012-04-06 17:59:25 +0200}, + Date-Modified = {2012-04-06 17:59:36 +0200}, + Doi = {10.1021/ct1004406}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1004406}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3410-3426}, + Title = {Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1004406}} + +@article{Mar03, + Author = {Martin, R. L.}, + Date-Added = {2012-04-06 17:57:20 +0200}, + Date-Modified = {2012-08-27 14:13:00 +0200}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4775--4777}, + Title = {Natural transition orbitals}, + Volume = {118}, + Year = {2003}} + +@article{Bro72, + Abstract = {Rational syntheses are described of a number of new 22 [small pi]-electron macrocycles containing pyrrole{,} furan{,} and thiophen rings and one or two direct links. A further example of the sulphur extrusion process applied to macrocycle synthesis is provided. N.m.r. studies are used to show that all the macrocycles are aromatic{,} and they all contain intense Soret type bands in their visible spectra. The dioxasapphyrin does not form metal complexes and shows remarkable rate differences in the electrophilic deuteriation of the -positions.}, + Author = {Broadhurst, M. J. and Grigg, R. and Johnson, A. W.}, + Date-Added = {2012-04-02 14:55:47 +0200}, + Date-Modified = {2012-04-02 14:55:54 +0200}, + Doi = {10.1039/P19720002111}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 1}, + Pages = {2111-2116}, + Publisher = {The Royal Society of Chemistry}, + Title = {The synthesis of 22 [small pi]-electron macrocycles. Sapphyrins and related compounds}, + Url = {http://dx.doi.org/10.1039/P19720002111}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P19720002111}} + +@article{Bau83, + Author = {Bauer, Victor J. and Clive, Derrick L. J. and Dolphin, David and Paine, John B. and Harris, Francis L. and King, Michael M. and Loder, John and Wang, Shen Wei Chien and Woodward, Robert Burns}, + Date-Added = {2012-04-02 14:53:51 +0200}, + Date-Modified = {2012-04-02 14:54:27 +0200}, + Doi = {10.1021/ja00359a012}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00359a012}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {6429-6436}, + Title = {Sapphyrins: novel aromatic pentapyrrolic macrocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Volume = {105}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00359a012}} + +@article{Ses98, + Abstract = { The synthesis of 16,20-dipropyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (8), a stable isomer of smaragdyrin ([22]pentaphyrin(1.1.0.1.0)), and 9, a furan-containing analogue of 8, are reported. These two new expanded porphyrins were characterized in solution using UV--vis and 1H and 13C NMR spectroscopic means and in the solid state via single-crystal X-ray diffraction analysis. }, + Author = {Sessler, Jonathan L. and Davis, Julian M. and Lynch, Vincent}, + Date-Added = {2012-04-02 14:49:36 +0200}, + Date-Modified = {2012-04-02 14:49:44 +0200}, + Doi = {10.1021/jo981019b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo981019b}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {7062-7065}, + Title = {Synthesis and Characterization of a Stable Smaragdyrin Isomer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Volume = {63}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo981019b}} + +@article{Nar99, + Abstract = { A synthetic access to the first members of expanded corroles 1 and 2 is achieved through formation of two direct pyrrole--pyrrole links by an oxidative coupling reaction. Spectroscopic and structural analysis reveal that 1 and 2 are 22Π aromatic macrocycles despite the nonplanar structure and properties resemble that of isocorroles rather than 22Π sapphyrins. }, + Author = {Narayanan, Seenichamy Jeyaprakash and Sridevi, Bashyam and Chandrashekar, Tavarekere K. and Englich, Ulrich and Ruhlandt-Senge, Karin}, + Date-Added = {2012-04-02 14:47:32 +0200}, + Date-Modified = {2012-04-02 14:48:13 +0200}, + Doi = {10.1021/ol990108n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol990108n}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {587-590}, + Title = {Core-Modified Smaragdyrins:  First Examples of Stable Meso-Substituted Expanded Corrole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol990108n}} + +@article{Gor01b, + Abstract = { Spectral and theoretical techniques were applied to investigate the electronic structure and spectra of two recently synthesized pentapyrrolic macrocycles, isomers of smaragdyrin:  16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (1) and 16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-5-oxa-[22]pentaphyrin-(1.1.1.0.0) (2). Combined use of linear dichroism, magnetic circular dichroism, fluorescence anisotropy and INDO/S calculations resulted in the location and assignments of a number of electronic transitions (eleven for 1 and seven for 2). Even though the spectral pattern differs somewhat from that characteristic of most porphyrins, the results show that the four lowest excited electronic singlet states of both compounds are very well described by a four-orbital model, widely used for the interpretation of spectra in this type of compounds. Fluorescence and transient absorption/bleaching measurements enabled the determination of the rate constants of the radiative and nonradiative S1 depopulation processes. These photophysical properties are consistent with a rigid, nearly planar excited state geometry that is essentially unchanged with respect to the ground-state structure. }, + Author = {Gorski, A. and Lament, B. and Davis, J. M. and Sessler, J. and Waluk, J.}, + Date-Added = {2012-04-02 14:46:29 +0200}, + Date-Modified = {2012-04-02 14:46:42 +0200}, + Doi = {10.1021/jp004255a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp004255a}, + Journal = {J. Phys. Chem. A}, + Number = {20}, + Pages = {4992-4999}, + Title = {Electronic States of a Novel Smaragdyrin Isomer:  Polarized Spectroscopy and Theoretical Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp004255a}} + +@article{Ven04, + Abstract = {Ferrocenyl macrocyclic conjugates involving 22Ï€ oxasmaragdyrins and 18Ï€ oxacorroles have been synthesized and characterized. The direct covalent linkage of the ferrocenyl moiety to the meso position of the macrocycle is achieved by simple oxidative coupling of appropriate precursors with trifluoroacetic acid as catalyst. The electronic coupling between the ferrocenyl moiety and the macrocyclic Ï€ system is apparent from: a) the red shifts (293--718 cm--1) of the Soret and Q-bands in the electronic absorption spectra of ferrocenyl conjugates; b) the shift of oxidation potentials (50--130 mV) of both the ferrocene and the corrole rings to the positive potentials; and c) considerable shortening of the CC bond which connects the ferrocene and the meso-carbon atom of the macrocycle. The single-crystal X-ray structure of oxasmaragdyrin--ferrocene conjugate 9 reveals the planarity of the 22Ï€ skeleton with very small deviations of the meso-carbon atoms. The meso-ferrocenyl substituent has a small dihedral angle of 38$\,^{\circ}$, making way for mixing of the molecular orbitals of the ferrocene and the macrocycle. However, the other two meso substituents are almost perpendicular to the mean plane, defined by the three meso carbon atoms. Classical CHâ‹…â‹…â‹…O and nonclassical CHâ‹…â‹…â‹…Ï€ interactions lead to a two-dimensional supramolecular network. Ferrocene--smaragdyrin conjugate 9 bonds to a chloride ion in the protonated form and a rhodium(i) ion in the free base form. Nonlinear optical measurements reveal a larger nonlinear refractive index (--5.83×10--8 cm2 W--1) and figure of merit (2.28×10--8 cm3 W--1) for the rhodium smaragdyrin--ferrocene conjugate 19 than for the others, suggesting its possible application in optical devices.}, + Author = {Venkatraman, Sundararaman and Kumar, Rajeev and Sankar, Jeyaraman and Chandrashekar, Tavarekere K. and Sendhil, Kaladevi and Vijayan, C. and Kelling, Alexandra and Senge, Mathias O.}, + Date-Added = {2012-04-02 14:45:42 +0200}, + Date-Modified = {2012-04-02 14:45:53 +0200}, + Doi = {10.1002/chem.200305558}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {conjugation, ferrocenyl conjugates, iron, nonlinear optics, porphyrinoids, supramolecular chemistry}, + Number = {6}, + Pages = {1423--1432}, + Publisher = {WILEY-VCH Verlag}, + Title = {Oxasmaragdyrin--Ferrocene and Oxacorrole--Ferrocene Conjugates: Synthesis, Structure, and Nonlinear Optical Properties}, + Url = {http://dx.doi.org/10.1002/chem.200305558}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305558}} + +@article{Mis05, + Abstract = {ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.}, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H.}, + Date-Added = {2012-04-02 14:44:05 +0200}, + Date-Modified = {2012-04-03 13:57:27 +0200}, + Doi = {10.1002/chin.200710132}, + Issn = {1522-2667}, + Journal = {Chem. Commun.}, + Keywords = {porphyrin derivatives, visible and UV spectra (organic substances)}, + Pages = {4584--4586}, + Publisher = {WILEY-VCH Verlag}, + Title = {Meso---meso Linked Core Modified 22Ï€ Smaragdyrins with Unusual Absorption Properties.}, + Url = {http://dx.doi.org/10.1002/chin.200710132}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chin.200710132}} + +@article{Gok07, + Abstract = {The syntheses, characterization, and spectral properties of smaragdyrin--azobenzene conjugates are reported. Our synthetic strategy involves linking the azobenzene group in one of the precursors to a dipyrromethane subunit, which was achieved by reaction of azobenzenecarbaldehyde with pyrrole under TFA catalysis. A [3+2] acid-catalyzed oxidative coupling of this precursor with the tripyrrane moiety gave the expected smaragdyrin--azobenzene conjugates. The azobenzene is in the (E) conformation both in the precursor and in the smaragdyrin conjugates, as revealed by its single-crystal X-ray structure. Electronic absorption and emission spectral studies reveal the presence of a moderate electronic interaction between the azobenzene and smaragdyrin Ï€-systems. Irradiation experiments at 360 nm reveal the presence of a reversible (E)/(Z) transformation of the azobenzene moiety in the precursors 3b and 4b. However, in the smaragdyrin conjugates the formation of the (Z) conformer leads to the decomposition of the macrocycle upon prolonged irradiation. Excitation at the azobenzene absorption results in the appearance of the emission band of smaragdyrin, thereby suggesting an energy transfer. The electrochemical data reveal that ring oxidations of the smaragdyrin macrocycle become harder upon azobenzene introduction, which suggests the electron-withdrawing nature of the azobenzene in these conjugates. A significant shortening of the N--N bond (0.067 {\AA}) and elongation of the C--N bonds (0.055 and 0.069 {\AA}) in 7a relative to the azobenzene--dipyrromethane precursor 4a clearly reveal a rearrangement of the electronic Ï€-delocalization pathway in the smaragdyrin--azobenzene conjugates. RhI binds to one amino and one imino nitrogen atom in the smaragdyrin cavity to form a 1:1 complex. ({\copyright} Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)}, + Author = {Gokulnath, Sabapathi and Prabhuraja, Viswanathan and Sankar, Jeyaraman and Chandrashekar, Tavarekere K.}, + Date-Added = {2012-04-02 14:43:29 +0200}, + Date-Modified = {2012-04-02 14:43:40 +0200}, + Doi = {10.1002/ejoc.200600719}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrins, Dipyrromethane, UV/Vis spectroscopy, Isomerization, Electrochemistry}, + Number = {1}, + Pages = {191--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {Smaragdyrin--Azobenzene Conjugates: Syntheses, Structure, and Spectral and Electrochemical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.200600719}, + Volume = {2007}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200600719}} + +@article{Ste11, + Abstract = {The aromatic character of porphyrins, which has significant chemical and biological consequences, can be substantially altered by judicious modifications of the parent ring system. Expansion of the macrocycle, which is achieved by introducing additional subunits, usually increases the so-called free curvature of the ring, leading to larger angular strain. This strain is reduced by a variety of conformational changes, most notably by subunit inversion and Ï€ surface twisting. The latter effect creates a particularly convenient access to M{\"o}bius aromatic molecules, whose properties, predicted over 40 years ago, are of considerable theoretical importance. The conformational processes occurring in porphyrin analogues are often coupled to other chemical phenomena, and can thus be exploited as a means of constructing functional molecular devices. In this Review, the structural chemistry of porphyrinoids is discussed in the context of their conformational dynamics and Ï€-electron conjugation}, + Author = {Stepien, Marcin and Sprutta, Natasza and Latos-Grazynski, Lechos{\l}aw}, + Date-Added = {2012-04-02 14:41:15 +0200}, + Date-Modified = {2014-05-20 11:51:16 +0000}, + Doi = {10.1002/anie.201003353}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {aromaticity, chemical topology, conformational analysis, NMR spectroscopy, porphyrinoids}, + Number = {19}, + Pages = {4288--4340}, + Publisher = {WILEY-VCH Verlag}, + Title = {Figure Eights, M{\"o}bius Bands, and More: Conformation and Aromaticity of Porphyrinoids}, + Url = {http://dx.doi.org/10.1002/anie.201003353}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201003353}} + +@article{Par11, + Abstract = {A series of mono-functionalized core-modified expanded porphyrin building blocks such as thiasapphyrin, thiarubyrin, oxasmaragdyrin, and BF2--oxasmaragdyrin have been synthesized by simple condensation of readily available precursors. The mono-functionalized core-modified expanded porphyrin building blocks were used to synthesize the first three examples of covalently linked diphenylethyne-bridged dyads containing two different expanded porphyrin macrocycles, namely thaisapphyrin--BF2--oxasmaragdyrin, thiarubyrin--BF2--oxasmaragdyrin, and thiasapphyrin--thiarubyrin, by coupling appropriate mono-functionalized expanded porphyrin building blocks under mild Pd0 coupling reaction conditions. The three dyads were freely soluble in common organic solvents and characterized by MS, NMR, absorption, electrochemical, and fluorescence techniques. The NMR, absorption, and electrochemical studies indicated that the two macrocycles in the dyads interact weakly with each other and maintain their independent characteristic features. The steady-state fluorescence studies of the dyads showed that the thiasapphyrin and thiarubyrin units are nonfluorescent but fluorescence was observed from the BF2--oxasmaragdyrin unit. However, the quantum yield of the BF2--oxasmaragdyrin unit in the dyads was less than that of monomeric BF2--oxasmaragdyrin because of an enhancement of nonradiative decay channels operating in the dyads. The potential use of two of the three dyads containing the BF2--smaragdyrin subunit as fluorescent sensors for anions was explored. The studies showed that the binding of the anion at the protonated sapphyrin and rubyrin sites in the respective dyads can be followed by the clear changes in the fluorescence band of the BF2--oxasmaragdyrin unit, which indicates that these dyads can be used as fluorescent anion sensors.}, + Author = {Pareek, Yogita and Ravikanth, M.}, + Date-Added = {2012-04-02 14:31:21 +0200}, + Date-Modified = {2012-04-02 14:31:34 +0200}, + Doi = {10.1002/ejoc.201100652}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrinoids, Sensors, Cyclic voltammetry, Fluorescence, Absorption}, + Number = {27}, + Pages = {5390--5399}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis of Mono-Functionalized Core-Modified Expanded Porphyrin Building Blocks and Covalently Linked Expanded Porphyrin Dyads}, + Url = {http://dx.doi.org/10.1002/ejoc.201100652}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100652}} + +@article{Rao11, + Abstract = { We report the synthesis of first examples of BF2 and B(OR)2 complexes of oxasmaragdyrin, the expanded core-modified porphyrin, in decent yields under very simple reaction conditions at room temperature. The boron complexation of oxasmaragdyrin alters the electronic properties of the macrocycle significantly as evident by various spectroscopic techniques. Our preliminary studies indicated that the B(OH)2--smaragdyrin complex can act as a selective neutral fluoride ion sensor. }, + Author = {Rajeswara Rao, Malakalapalli and Ravikanth, Mangalampalli}, + Date-Added = {2012-04-02 14:28:07 +0200}, + Date-Modified = {2012-04-02 14:28:18 +0200}, + Doi = {10.1021/jo200295b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200295b}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {3582-3587}, + Title = {Boron Complexes of Oxasmaragdyrin, a Core-Modified Expanded Porphyrin}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200295b}} + +@article{Mis06, + Abstract = { Syntheses, spectroscopic, electrochemical, and third-order nonlinear optical susceptibilities of a series of 22Ï€ smaragdyrins and their corresponding Rh(I) derivatives bearing phenylacetylene substituents and ferrocene-containing substituents are reported. The synthetic strategy involved a [3 + 2] acid-catalyzed oxidative coupling reaction of the appropriate dipyrromethane and oxatripyrrane. The desired meso substituents, such as phenylacetylenylphenyl and the ferrocenes, were incorporated to the dipyrromethane unit prior to the oxidative coupling reaction. The optical absorption, emission characteristics, and the quantum yield of the smaragdyrin conjugates depends on the nature of the substituent, nature of linker group, and the spacer length. Theoretical studies at the DFT level suggest high delocalization of electrons confined to only four of the five available heterocyclic rings for the free bases. However, upon Rh(I) metalation, the Ï€-electron delocalization is extended to all the heterocyclic rings. The two-photon absorption cross section (TPA) values σ(2) measured through the open aperture Z-scan method, increases linearly with enhanced Ï€-electron delocalization for the smaragdyrins containing phenylacetylene substituents. The meta branching of substituents decreases σ(2) values. Introduction of Rh(I) to the smaragdyrin cavity enhances the σ(2) values by about 3--10 orders of magnitude, attributed to the increased aromatic character upon Rh(I) insertion. The calculated molecular electrostatic potential (MESP) and harmonic oscillator model of aromaticity (HOMA) for the free bases and the Rh(I) derivatives justifies such a conclusion. A linear correlation observed for the second oxidation potential of Rh(I) derivatives and corresponding free bases also support the increased aromaticity upon Rh(I) insertion. The electrochemical data for ferrocene-containing smaragdyrins reveal easier ring oxidation by about 50--130 mV and harder ferrocene oxidation by 40--180 mV suggesting electron-donating nature of the ferrocene upon linking with the smaragdyrin Ï€ system. The TPA cross section value of 88782 GM observed for 5g represents one of the highest values known for a metalloexpanded porphyrin derivative. }, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H. and Nag, Amit and Goswami, Debabrata}, + Date-Added = {2012-04-02 13:58:49 +0200}, + Date-Modified = {2012-04-03 13:56:22 +0200}, + Doi = {10.1021/ja0628295}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0628295}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {16083-16091}, + Title = {22Ï€ Smaragdyrin Molecular Conjugates with Aromatic Phenylacetylenes and Ferrocenes:  Syntheses, Electrochemical, and Photonic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0628295}} + +@article{Per11d, + Abstract = {Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.}, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Alo{\"\i}se and Zuzanna Pawlowska and Michel Sliwa and Fran{\c c}ois Maurel and Jiro Abe}, + Date-Added = {2012-04-01 18:03:26 +0200}, + Date-Modified = {2012-04-01 18:03:42 +0200}, + Doi = {10.1016/j.cplett.2011.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {42 - 48}, + Title = {Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Volume = {515}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.09.013}} + +@article{Alo12, + Abstract = {This work deals with the photophysics of a pyridinium betaine{,} 2-pyridin-1-yl-1H-benzimidazole (SBPa){,} based on a combination of steady-state{,} femtosecond photoionization (gas phase) and femtosecond transient absorption (solution) spectroscopic measurements{,} supported by (LR)-PCM-(TD)DFT calculations. Preliminary and new electrochemical results have revealed a strongly negative solvatochromic charge transfer (CT) absorption due to a S0 [rightward arrow] S2 vertical transition and a weakly-solvatochromic emission due to S1 [rightward arrow] S0 transition. Advanced TDDFT optimizations of the Franck-Condon states S2(FC) and S1(FC) led to two additional CT levels with planar geometry{,} S2(CT) and S1(CT){,} respectively{,} allowing prediction of a two-step photoinduced ICT process{,} i.e.{,} S0 [rightward arrow] S2(FC) and S2(CT) [rightward arrow] S1(CT){,} separated by a S2(FC) [rightward arrow] S2(CT) back charge transfer relaxation. While the pyridinium ring is the acceptor group in both steps{,} two different donor groups{,} the benzene ring and the imidazole bridge{,} are involved in the excitation and internal conversion processes{,} respectively. Femtosecond transient absorption experiments supported by MCR-ALS decomposition confirmed indeed the contribution of two distinct CT states in the photophysics of SBPa: following excitation to the S2(CT) state{,} ultrafast production of the emissive S1 state (the only channel observable in the gas phase) was observed to occur in competition with a further ICT process toward the S1(CT) state{,} with a time constant ranging from 300 fs to 20 ps depending on the solvent. While in aprotic media this ICT process was found to be purely solvent controlled (double polarity and viscosity dependency){,} in protic solvents{,} the influence of the hydrogen bond network has to be taken into account. Comparison with data obtained for a pre-twisted SBPa analogue led us to exclude the presence of any large-amplitude geometrical change during ICT. Analyzing the solvent dependency using the power law approach{,} we concluded that the S1(CT) state decays essentially through IC in the 3-40 ps time range whereas the emissive S1 state decays within 130-260 ps via IC{,} ISC and fluorescence.}, + Author = {Aloise, Stephane and Pawlowska, Zuzanna and Ruckebusch, Cyril and Sliwa, Michel and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aurelie and Maurel, Francois and Jacques, Patrice and Malval, Jean-Pierre and Poisson, Lionel and Piani, Giovanni and Abe, Jiro}, + Date-Added = {2012-04-01 18:01:36 +0200}, + Date-Modified = {2012-04-01 18:01:42 +0200}, + Doi = {10.1039/C2CP22254J}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1945-1956}, + Publisher = {The Royal Society of Chemistry}, + Title = {A two-step ICT process for solvatochromic betaine pyridinium revealed by ultrafast spectroscopy{,} multivariate curve resolution{,} and TDDFT calculations}, + Url = {http://dx.doi.org/10.1039/C2CP22254J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP22254J}} + +@article{Zho08, + Abstract = {A new and synthetically versatile strategy has been developed for the phosphorescence color tuning of cyclometalated iridium phosphors by simple tailoring of the phenyl ring of ppy (Hppy = 2-phenylpyridine) with various main-group moieties in [Ir(ppy-X)2(acac)] (X = B(Mes)2, SiPh3, GePh3, NPh2, POPh2, OPh, SPh, SO2Ph). This can be achieved by shifting the charge-transfer character from the pyridyl groups in some traditional iridium ppy-type complexes to the electron-withdrawing main-group moieties and these assignments were supported by theoretical calculations. This new color tuning strategy in IrIII-based triplet emitters using electron-withdrawing main-group moieties provides access to IrIII phosphors with improved electron injection/electron transporting features essential for highly efficient, color-switchable organic light-emitting diodes (OLEDs). The present work furnished OLED colors spanning from bluish-green to red (505--609 nm) with high electroluminescence efficiencies which have great potential for application in multicolor displays. The maximum external quantum efficiency of 9.4%, luminance efficiency of 10.3 cd A--1 and power efficiency of 5.0 lm W--1 for the red OLED (X = B(Mes)2), 11.1%, 35.0 cd A--1, and 26.8 lm W--1 for the bluish-green device (X = OPh), 10.3%, 36.9 cd A--1, and 28.6 lm W--1 for the bright green device (X = NPh2) as well as 10.7%, 35.1 cd A--1, and 23.1 lm W--1 for the yellow-emitting device (X = SO2Ph) can be obtained.}, + Author = {Zhou, Guijiang and Ho, Cheuk-Lam and Wong, Wai-Yeung and Wang, Qi and Ma, Dongge and Wang, Lixiang and Lin, Zhenyang and Marder, Todd B. and Beeby, Andrew}, + Date-Added = {2012-03-30 16:46:03 +0200}, + Date-Modified = {2012-03-30 16:46:08 +0200}, + Doi = {10.1002/adfm.200700719}, + Issn = {1616-3028}, + Journal = {Advanced Functional Materials}, + Keywords = {Iridium complexes, Main group elements, Optical properties, Organic light-emitting diodes, Phosphorescence}, + Number = {3}, + Pages = {499--511}, + Publisher = {WILEY-VCH Verlag}, + Title = {Manipulating Charge-Transfer Character with Electron-Withdrawing Main-Group Moieties for the Color Tuning of Iridium Electrophosphors}, + Url = {http://dx.doi.org/10.1002/adfm.200700719}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200700719}} + +@article{Pla11, + Abstract = {Two new D-[small pi]-A type organic sensitizers{,} MP124 and MP-I-50{,} were synthesized and their electrochemical and spectroscopic properties studied. Efficiencies of DSSC devices utilizing these dyes were also investigated{,} where sensitization solvent{,} sensitization time and additive concentration were all varied. Under standard AM 1.5G simulated solar radiation{,} optimized MP124 devices show an efficiency of 7.45% (Voc = 0.73 V; Jsc = 14.44 mA cm-2; FF = 70%) while optimized MP-I-50 devices show an efficiency of 5.66% (Voc = 0.68 V; Jsc = 12.06 mA cm-2; FF = 69%). Transient absorption spectroscopy studies show that regeneration of dye cations by the red-ox electrolyte was more efficient in MP124 cells which is attributed to its higher HOMO energy leading to greater driving force for the regeneration reaction. Transient photovoltage studies showed that electron lifetimes were longer lived in MP124 explaining the higher Voc for these cells compared to MP-I-50 cells. DFT and MP2 calculations indicate that this is due to the greater tendency of MP-I-50 to form charge-transfer complexes with the I2 species in the electrolyte{,} due to the presence of an additional EDOT in its structure compared to MP124. This work highlights the effect that small changes to the sensitizer structure can have on the interfacial charge transfer reactions and ultimately on the device efficiency.}, + Author = {Planells, Miquel and Pelleja, Laia and Clifford, John N. and Pastore, Mariachiara and De Angelis, Filippo and Lopez, Nuria and Marder, Seth R. and Palomares, Emilio}, + Date-Added = {2012-03-30 16:45:26 +0200}, + Date-Modified = {2012-04-27 10:41:10 +0200}, + Doi = {10.1039/C1EE01060C}, + Issue = {5}, + Journal = {Energy Environ. Sci.}, + Pages = {1820-1829}, + Publisher = {The Royal Society of Chemistry}, + Title = {Energy levels{,} charge injection{,} charge recombination and dye regeneration dynamics for donor-acceptor [small pi]-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01060C}} + +@article{Bau08, + Abstract = { A series of ethynylene-containing oligothiophenes as new model compounds was effectively synthesized by cross-coupling reactions. They have been intensively characterized and based on the obtained data conclusions on the corresponding defectless, infinite polymer chain and information about the ``effective'' conjugation length of the parent real polymer have been drawn. }, + Author = {B{\"a}uerle, Peter and Cremer, Jens}, + Date-Added = {2012-03-30 16:38:31 +0200}, + Date-Modified = {2012-03-30 16:38:39 +0200}, + Doi = {10.1021/cm703606h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm703606h}, + Journal = {Chem. Mater.}, + Number = {8}, + Pages = {2696-2703}, + Title = {Oligo(thienylene ethynylene)s: A New Class of Oligomeric Model Compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Volume = {20}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm703606h}} + +@article{Ron92, + Author = {Roncali, Jean}, + Date-Added = {2012-03-30 16:35:53 +0200}, + Date-Modified = {2012-03-30 16:36:09 +0200}, + Doi = {10.1021/cr00012a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00012a009}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {711-738}, + Title = {Conjugated poly(thiophenes): synthesis, functionalization, and applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Volume = {92}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00012a009}} + +@article{Kwo05, + Abstract = { The electron-donor abilities of ten aminophenyl systems and an additional aminothienyl system are compared using density functional theory calculations. The systems studied here include those with amine nitrogen atoms bearing alkyl or aryl groups and those with amine nitrogen atoms as part of a heterocycle. Their abilities to act as donors in electron-transfer processes are assessed from calculated vertical ionization potentials for the aminobenzenes, which are in good agreement with available experimental data. Their abilities to act as intramolecular Ï€-electron donors in conjugated systems are inferred from the bond lengths and charge densities calculated for the corresponding 4-aminobenzaldehydes and 4-aminobenzonitriles. The computed 13C NMR chemical shifts for the 4-aminobenzaldehydes and 4-aminobenzonitriles are in good agreement with published and new experimental data. The chemical shifts correlate well with the computed charge densities and can, to some extent, be used as an experimental probe of Ï€-donor strength. We find that the electron-transfer-donor strengths do not correlate well with Ï€-donor strengths:  these differences can largely be attributed to steric effects. }, + Author = {Kwon, Ohyun and Barlow, Stephen and Odom, Susan A. and Beverina, Luca and Thompson, Natalie J. and Zojer, Egbert and Br{\'e}das, Jean-Luc and Marder, Seth R.}, + Date-Added = {2012-03-30 16:23:33 +0200}, + Date-Modified = {2012-03-30 16:23:46 +0200}, + Doi = {10.1021/jp054334s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054334s}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 16833276}, + Number = {41}, + Pages = {9346-9352}, + Title = {Aromatic Amines:  A Comparison of Electron-Donor Strengths}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054334s}} + +@misc{zzz-00-2, + Date-Added = {2012-03-28 14:00:05 +0200}, + Date-Modified = {2012-03-28 14:00:05 +0200}, + Note = {Average values over all molecules and geometries of Table S-XVI.}} + +@misc{zzz-00-1, + Date-Added = {2012-03-28 13:52:35 +0200}, + Date-Modified = {2012-03-28 13:52:35 +0200}, + Note = {These values have been obtained by 4.356+(4.904-4.946) eV and 4.479+(5.171-5.204) eV for PBE0 and CAM-B3LYP, respectively.}} + +@misc{zzz-00-4, + Date-Added = {2012-03-26 16:35:36 +0200}, + Date-Modified = {2012-04-26 14:20:40 +0200}, + Note = {We emphasize that in Gaussian09: 1) the default for single-point PCM-TD-DFT calculations is (LR,neq), whereas ES optimizations use (LR,eq) i.e. the final transition energy of PCM-TD-DFT force minimization processes is not the a non-eq fluorescence value: it should be determined separately; and 2) $E^{\mathrm{vert-a}}({\mathrm{cLR,neq/eq}})$ can be counter-intuitively determined with the G09.A revisions using the \textsc{statespecific} keyword, whereas the $E^{\mathrm{vert-a}}({\mathrm{SS,neq/eq}})$ are obtained with the \textsc{externaliteration} keyword. In subsequent revisions, both keywords yield the state-specific values. As said above $E^{\mathrm{vert-f}}({\mathrm{cLR,neq/eq}})$ cannot be obtained with the G09.A revision and they have been obtained with a locally modified version of the same code.}} + +@article{Mon11, + Author = {Monari, A. and Assfeld, X. and Beley, M. and Gros, P. C.}, + Date-Added = {2012-03-26 16:19:03 +0200}, + Date-Modified = {2012-03-26 16:19:42 +0200}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3596--3603}, + Title = {Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells}, + Volume = {115}, + Year = {2011}} + +@article{Jac12c, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Added = {2012-03-26 13:39:08 +0200}, + Date-Modified = {2012-03-26 13:39:38 +0200}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2135--2141}, + Title = {Basis Set and Functional Effects on Excited-State Properties: Three Bicyclic Chromogens as Working Examples}, + Volume = {112}, + Year = {2012}} + +@article{Jen02a, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:55:18 +0200}, + Date-Modified = {2012-03-26 08:55:18 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {7372}, + Title = {Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit}, + Volume = {116}, + Year = {2002}} + +@article{Jen01, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:54:54 +0200}, + Date-Modified = {2012-03-26 08:54:54 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9113}, + Title = {Polarization consistent basis sets: Principles}, + Volume = {115}, + Year = {2001}} + +@article{Jen02b, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:53:48 +0200}, + Date-Modified = {2012-03-26 08:55:34 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9234}, + Title = {Polarization consistent basis sets. III. The importance of diffuse functions}, + Volume = {117}, + Year = {2002}} + +@article{San12, + Abstract = {Time dependent density functional theory (TD-DFT) calculations have been carried out to study the electronic structure and the optical properties of five coumarin based dyes: C343{,} NKX-2311{,} NKX-2586{,} NKX-2753 and NKX-2593. We have found out that the position and width of the first band in the electronic absorption spectra{,} the absorption threshold and the LUMO energy with respect to the conduction band edge are key parameters in order to establish some criteria that allow evaluating the efficiency of coumarin derivatives as sensitizers in Dye Sensitized Solar Cells (DSSC). Those criteria predict the efficiency ordering for the coumarin series in good agreement with the experimental evidence. Presumably{,} they might be used in the design of new efficient organic based DSSC.}, + Author = {Sanchez-de-Armas, Rocio and San Miguel, Miguel Angel and Oviedo, Jaime and Sanz, Javier Fdez.}, + Date-Added = {2012-03-23 22:08:46 +0100}, + Date-Modified = {2012-03-23 22:08:52 +0100}, + Doi = {10.1039/C1CP22058F}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {225-233}, + Publisher = {The Royal Society of Chemistry}, + Title = {Coumarin derivatives for dye sensitized solar cells: a TD-DFT study}, + Url = {http://dx.doi.org/10.1039/C1CP22058F}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22058F}} + +@article{Che11b, + Abstract = {Absorption and fluorescence spectra in acetonitrile for a series of substituted aryl hydrazones of N-hexyl-1{,}8-naphthalimide are studied with the aim of potential application of the compounds for enzyme activity localization. The influence of the substituents on the spectral characteristics has been evaluated. The absorption and fluorescence energies of substituted aryl-1{,}8-naphthalimide hydrazones have been calculated with the PCM TDDFT formalism. The M06 and PBE0 functionals{,} combined with the 6-31+G(d) atomic basis set{,} have been found to accurately model the excited state properties of the present set of solvated fluorophores. Absorption and fluorescence spectral characteristics have been rationalized in terms of experimental and theoretical electronic indices in order to assess their predictive abilities for application in designing analogues with good emitting properties. An excellent linear dependence is established between the experimental fluorescence and Hammett [sigma]+p substituent constants and on the other hand [sigma]+p constants correlate with the theoretically calculated values for the electrostatic potential at nuclei (EPN). A model for predicting the fluorescence properties of substituted hydrazones by means of EPN is drawn{,} including the polysubstituted derivatives{,} where Hammett constants are not applicable.}, + Author = {Cheshmedzhieva, Diana and Ivanova, Plamena and Stoyanov, Stanimir and Tasheva, Donka and Dimitrova, Mashenka and Ivanov, Ivaylo and Ilieva, Sonia}, + Date-Added = {2012-03-23 21:51:09 +0100}, + Date-Modified = {2012-03-23 21:51:22 +0100}, + Doi = {10.1039/C1CP21756A}, + Issue = {41}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18530-18538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1{,}8-naphthalimide}, + Url = {http://dx.doi.org/10.1039/C1CP21756A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21756A}} + +@article{Bis95b, + Author = {S.M. Bishop and A. Beeby and A.W. Parker and M.S.C. Foley and D. Phillips}, + Date-Added = {2012-03-23 21:42:10 +0100}, + Date-Modified = {2012-03-23 21:42:28 +0100}, + Doi = {10.1016/1010-6030(95)04095-W}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1}, + Pages = {39 - 44}, + Title = {The preparation and photophysical measurements of perdeutero zinc phthalocyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Volume = {90}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(95)04095-W}} + +@article{Jac12b, + Abstract = { We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10--0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16--0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised. }, + Author = {Jacquemin, Denis and Zhao, Yan and Valero, Rosendo and Adamo, Carlo and Ciofini, Ilaria and Truhlar, Donald G.}, + Date-Added = {2012-03-23 21:02:50 +0100}, + Date-Modified = {2012-11-22 14:50:13 +0000}, + Doi = {10.1021/ct200721d}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1255--1259}, + Title = {Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200721d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200721d}} + +@article{LeG13, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Chibani, S. and Charaf-Eddin, A. and Massue, J. and Ziessel, R. and Ulrich, G. and Jacquemin , D.}, + Date-Added = {2012-03-23 20:58:06 +0100}, + Date-Modified = {2013-05-05 09:28:40 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7534--7540}, + Title = {The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Goe11b, + Abstract = { The time-dependent density functional theory (TD-DFT) double-hybrid methods TD-B2-PLYP and TD-B2GP-PLYP are applied to five linear and 12 nonlinear polycyclic aromatic hydrocarbons. The absolute errors compared to experiment for the two lowest-lying 1La and 1Lb excited states are evaluated and it is also tested whether the energetic order of those states and their energy difference is reproduced correctly. The results are compared to published CC2, global hybrid, and long-range corrected hybrid TD-DFT results. The two double-hybrids outmatch the other methods in terms of absolute and relative accuracy without an empirical adjustment of parameters. Although of different electronic character, both types of states are described on an equal footing by the double-hybrids. Particularly, the B2GP-PLYP functional yields very good results, which is in accordance with previous benchmarks. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-03-22 09:07:11 +0100}, + Date-Modified = {2012-11-22 14:49:19 +0000}, + Doi = {10.1021/ct200380v}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3272-3277}, + Title = {Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200380v}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200380v}} + +@article{Sea11, + Author = {Sears, J. S. and Koerzdoerfer, T. and Zhang, C. R. and Br\'edas, J. L.}, + Date-Added = {2012-03-22 09:02:00 +0100}, + Date-Modified = {2017-01-18 03:06:11 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {151103}, + Title = {Orbital Instabilities and Triplet States From Time-Dependent Density Functional Theory and Long-Range Corrected Functionals}, + Volume = {135}, + Year = {2011}} + +@article{Pea11, + Abstract = { Singlet and triplet vertical excitation energies from time-dependent density functional theory (TDDFT) can be affected in different ways by the inclusion of exact exchange in hybrid or Coulomb-attenuated/range-separated exchange--correlation functionals; in particular, triplet excitation energies can become significantly too low. To investigate these issues, the explicit dependence of excitation energies on exact exchange is quantified for four representative molecules, paying attention to the effect of constant, short-range, and long-range contributions. A stability analysis is used to verify that the problematic TDDFT triplet excitations can be understood in terms of the ground state triplet instability problem, and it is proposed that a Hartree--Fock stability analysis should be used to identify triplet excitations for which the presence of exact exchange in the TDDFT functional is undesirable. The use of the Tamm--Dancoff approximation (TDA) significantly improves the problematic triplet excitation energies, recovering the correct state ordering in benzoquinone; it also affects the corresponding singlet states, recovering the correct state ordering in naphthalene. The impressive performance of the TDA is maintained for a wide range of molecules across representative functionals. }, + Author = {Peach, Michael J. G. and Williamson, Matthew J. and Tozer, David J.}, + Date-Added = {2012-03-22 09:00:47 +0100}, + Date-Modified = {2012-03-22 09:00:55 +0100}, + Doi = {10.1021/ct200651r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200651r}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3578-3585}, + Title = {Influence of Triplet Instabilities in TDDFT}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200651r}} + +@article{Sen11b, + Abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. }, + Author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp}, + Date-Added = {2012-03-22 08:59:22 +0100}, + Date-Modified = {2012-11-22 14:49:50 +0000}, + Doi = {10.1021/ct200272b}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2376-2386}, + Title = {Assessing Excited State Methods by Adiabatic Excitation Energies}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200272b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200272b}} + +@article{Plo10, + Abstract = { Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree--Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies. }, + Author = {Pl\"otner, J{\"u}rgen and Tozer, David J. and Dreuw, Andreas}, + Date-Added = {2012-03-22 08:36:42 +0100}, + Date-Modified = {2012-03-22 08:37:46 +0100}, + Doi = {10.1021/ct1001973}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1001973}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2315-2324}, + Title = {Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn--Sham Orbitals and the Amount of Nonlocal Hartree--Fock Exchange in Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1001973}} + +@article{Bre11, + Author = {Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:31:33 +0100}, + Date-Modified = {2012-03-22 10:17:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {024106}, + Title = {Seeking for parameter-free double-hybrid functionals: The PBE0-DH model}, + Volume = {135}, + Year = {2011}} + +@article{Fro11, + Author = {Fromager, E.}, + Date-Added = {2012-03-22 08:30:25 +0100}, + Date-Modified = {2012-03-22 08:30:49 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {244106}, + Title = {Rigorous formulation of two-parameter double-hybrid density-functionals}, + Volume = {135}, + Year = {2011}} + +@article{Tou11, + Author = {Toulouse, J. and Sharkas, K. and Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:29:02 +0100}, + Date-Modified = {2012-03-22 08:29:50 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {101102}, + Title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Lea12, + Author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.}, + Date-Added = {2012-03-21 09:49:51 +0100}, + Date-Modified = {2016-01-06 13:07:28 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {104101}, + Title = {Benchmarking the Performance of Time-Dependent Density Functional Methods}, + Volume = {136}, + Year = {2012}} + +@article{Cer12, + Abstract = {Using ab initio theoretical tools simultaneously accounting for electron correlation and environmental effects, we have simulated the optical spectra of benzodifuranone dyes. In a first step, a valuable computational protocol has been defined and it turned out that a PCM-TD-M06-2X/6-311+G(2d,p)//PCM-PBE0/6-311G(d,p) approach provides an adequate balance between computational requirements and accuracy (deviations of ca. 10 nm with respect to experiment). In a second stage, we have calculated the spectrum of a large series of push-pull structures, and it turned out that the benzodifuranone core is a strong electron capturing group at the excited-state. Indeed, strong auxochroms like the nitro and cyano groups fall short to significantly perturb the LUMO of this series of chromogens. Eventually, in a last phase, the implications of these results are discussed for a series of organic dyes of potential interest for solar cells (DSSC).}, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Alexis Ripoche and Fabrice Odobel and Denis Jacquemin}, + Date-Added = {2012-03-21 09:40:04 +0100}, + Date-Modified = {2012-03-21 09:40:10 +0100}, + Doi = {10.1016/j.dyepig.2011.07.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Absorption spectra}, + Number = {3}, + Pages = {1144 - 1152}, + Title = {Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.07.016}} + +@article{Mat11, + Abstract = { We have prepared a novel push--pull porphyrin with an electron-donating diarylamino group at the meso-position and an electron-withdrawing 4-carboxy-2,3,5,6-tetrafluorophenylethynyl anchoring group at the opposite meso-position to address the substitution effects of the electron-withdrawing fluorine atoms on photovoltaic properties for the first time. The fluoro-substituted porphyrin showed slightly improved light-harvesting properties when compared to the reference porphyrin in solution, due to the enhancement of charge-transfer character. The fluoro-substituted porphyrin-sensitized TiO2 cell exhibited a moderate power conversion efficiency of 4.6% but was lower than the corresponding value (6.9%) of the reference porphyrin-sensitized TiO2 cell. The carboxylic group in the reference porphyrin binds to the TiO2 surface with bidentate coordination, leading to formation of the densely packed monolayer on the TiO2 surface, whereas both of the electron-withdrawing fluorine atoms and the carboxylic group of the fluoro-substituted porphyrin interact with the TiO2 surface, adopting relatively parallel orientation to the TiO2 surface with monodentate binding of the carboxylic acid to the TiO2, eventually yielding to the small surface coverage and low cell performance due to the fast charge recombination and small amount of the long-lived porphyrin radical cation. Such fundamental information may be useful for the molecular design of highly efficient dye-sensitized solar cells based on push--pull porphyrins. }, + Author = {Mathew, Simon and Iijima, Hiroaki and Toude, Yuuki and Umeyama, Tomokazu and Matano, Yoshihiro and Ito, Seigo and Tkachenko, Nikolai V. and Lemmetyinen, Helge and Imahori, Hiroshi}, + Date-Added = {2012-03-21 09:36:22 +0100}, + Date-Modified = {2012-03-21 09:36:32 +0100}, + Doi = {10.1021/jp2030208}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2030208}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {14415-14424}, + Title = {Optical, Electrochemical, and Photovoltaic Effects of an Electron-Withdrawing Tetrafluorophenylene Bridge in a Push--Pull Porphyrin Sensitizer Used for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2030208}} + +@article{Ooy11b, + Author = {Ooyama, Yousuke and Inoue, Shogo and Nagano, Tomoya and Kushimoto, Kohei and Ohshita, Joji and Imae, Ichiro and Komaguchi, Kenji and Harima, Yutaka}, + Date-Added = {2012-03-21 09:35:43 +0100}, + Date-Modified = {2012-03-21 09:35:57 +0100}, + Doi = {10.1002/anie.201102552}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dyes/pigments, fluorescence, titanium dioxide, solar cells}, + Number = {32}, + Pages = {7429--7433}, + Publisher = {WILEY-VCH Verlag}, + Title = {Dye-Sensitized Solar Cells Based On Donor--Acceptor Ï€-Conjugated Fluorescent Dyes with a Pyridine Ring as an Electron-Withdrawing Anchoring Group}, + Url = {http://dx.doi.org/10.1002/anie.201102552}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201102552}} + +@article{Kar07, + Author = {Karthikeyan, C. S. and Wietasch, H. and Thelakkat, M.}, + Date-Added = {2012-03-21 09:32:49 +0100}, + Date-Modified = {2012-03-21 09:33:02 +0100}, + Doi = {10.1002/adma.200601872}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Charge transfer, Dye sensitization, Ruthenium complexes, Solar cells, Titania}, + Number = {8}, + Pages = {1091--1095}, + Publisher = {WILEY-VCH Verlag}, + Title = {Highly Efficient Solid-State Dye-Sensitized TiO2 Solar Cells Using Donor-Antenna Dyes Capable of Multistep Charge-Transfer Cascades}, + Url = {http://dx.doi.org/10.1002/adma.200601872}, + Volume = {19}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200601872}} + +@article{Dua12, + Abstract = { In solid-state dye-sensitized solar cells (ssDSCs), the poor pore filling of the mesoporous semiconductor and the short diffusion length of charge carriers in the hole-transport material (HTM) have limited the mesoscopic titania layer to a thickness of 2--3 μm. To increase the amount of light harvested by ssDSCs, organic dyes with high molar extinction coefficients are of great importance and have been the focus of intensive research. Here we investigate ssDSCs using an organic D--Ï€--A dye, coded Y123, and 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene as a hole-transport material, exhibiting 934 mV open-circuit potential and 6.9% efficiency at standard solar conditions (AM1.5G, 100 mW cm--2), which is a significant improvement compared to the analogue dyes C218, C220, and JK2 (Voc values of 795, 781, and 914 mV, respectively). An upward shift in the conduction band edge was observed from photovoltage transient decay and impedance spectroscopy measurements for devices sensitized with Y123 and JK2 dyes compared to the device using C220 as sensitizer, in agreement with the high photovoltage response of the corresponding ssDSCs. This work highlights the importance of the interaction between the HTM and the dye-sensitized TiO2 surface for the design of ssDSCs. }, + Author = {Dualeh, Amalie and De Angelis, Filippo and Fantacci, Simona and Moehl, Thomas and Yi, Chenyi and Kessler, Florian and Baranoff, Etienne and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2012-03-21 09:30:42 +0100}, + Date-Modified = {2012-03-21 09:30:54 +0100}, + Doi = {10.1021/jp209691e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp209691e}, + Journal = {J. Phys. Chem. C}, + Number = {1}, + Pages = {1572-1578}, + Title = {Influence of Donor Groups of Organic D--Ï€--A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp209691e}} + +@article{Kaj12, + Author = {Shingo Kajiyama and Yu Uemura and Hidetoshi Miura and Kohjiro Hara and Nagatoshi Koumura}, + Date-Added = {2012-03-21 09:29:00 +0100}, + Date-Modified = {2012-03-21 09:29:11 +0100}, + Doi = {10.1016/j.dyepig.2011.08.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Adsorption amount of dye}, + Number = {3}, + Pages = {1250 - 1256}, + Title = {Organic dyes with oligo-n-hexylthiophene for dye-sensitized solar cells: Relation between chemical structure of donor and photovoltaic performance}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.08.016}} + +@article{Yen11, + Author = {Yen, Yung-Sheng and Chen, Wei-Ting and Hsu, Chih-Yu and Chou, Hsien-Hsin and Lin, Jiann T. and Yeh, Ming-Chang P.}, + Date-Added = {2012-03-21 09:23:21 +0100}, + Date-Modified = {2012-03-21 09:23:32 +0100}, + Doi = {10.1021/ol202014x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202014x}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4930-4933}, + Title = {Arylamine-Based Dyes for p-Type Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202014x}} + +@article{Ji11, + Abstract = {Three organic donor-acceptor dyes with different bridging ligands are reported for p-type NiO dye-sensitized solar cells (DSCs). The 3{,}4-ethoxythiophene linker outperforms thiophene and phenyl groups giving the best solar cell performance with Jsc = 1.74 mA cm-2{,} Voc = 90 mV{,} FF = 0.38{,} and an efficiency of 0.060%.}, + Author = {Ji, Zhiqiang and Natu, Gayatri and Huang, Zhongjie and Wu, Yiying}, + Date-Added = {2012-03-21 09:21:56 +0100}, + Date-Modified = {2012-03-21 09:22:01 +0100}, + Doi = {10.1039/C1EE01527C}, + Issue = {8}, + Journal = {Energy Environ. Sci.}, + Pages = {2818-2821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Linker effect in organic donor-acceptor dyes for p-type NiO dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1EE01527C}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01527C}} + +@article{Num11, + Abstract = {Novel donor-[small pi]-spacer-acceptor type organic dyes bearing various electron-withdrawing groups on their acceptor part were synthesized by Knoevenagel condensation with acetic acid silyl ester derivatives. Dye-sensitized solar cells with the new dyes present solar light-to-electricity conversion efficiency of 2.51-4.05%.}, + Author = {Numata, Youhei and Ashraful, Islam and Shirai, Yasuhiro and Han, Liyuan}, + Date-Added = {2012-03-21 09:20:45 +0100}, + Date-Modified = {2012-03-21 09:20:49 +0100}, + Doi = {10.1039/C1CC11130B}, + Issue = {21}, + Journal = {Chem. Commun.}, + Pages = {6159-6161}, + Publisher = {The Royal Society of Chemistry}, + Title = {Preparation of donor-acceptor type organic dyes bearing various electron-withdrawing groups for dye-sensitized solar cell application}, + Url = {http://dx.doi.org/10.1039/C1CC11130B}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC11130B}} + +@article{Sri09, + Abstract = { Four anthracene based sensitizers, 3-(anthracene-9-yl)-2-cyanoacrylic acid (M1), 2-cyano-3-(10-methoxyanthracene-9-yl)acrylic acid (M2), 2-(anthracene-9-ylmethylene) malonic acid (M3), and 2-((10-methoxyanthracene-9-yl)methylene)malonic acid (M4) were designed and synthesized to understand the binding modes of anchoring groups ( and ) on the nanocrystalline TiO2(101) surface and on the efficiency of dye-sensitized solar cells (DSSCs). All four sensitizers have been fully characterized using ATR-FTIR, UV--vis, and CV. These sensitizers were tested in DSSCs using 0.05 M I2, 0.5 M 1,2-dimethyl-3-n-propylimidazolium iodide (DMPI), and 0.5 M lithium iodide (LiI) in methoxypropionitrile (MPN) redox electrolyte. The sensitizers having a monocarboxylic acid group, i.e., M1 and M2, have shown marginally higher IPCE and efficiency than M3 and M4 having dicarboxylic acid groups. To have a detailed understanding of this behavior, the adsorption and binding energies to the TiO2 surface of these dyes have been investigated using computational techniques (periodic DFT). The studies show that the cyanoacrylic acid anchoring group has a stronger binding to the TiO2 surface compared to the malonic acid anchoring group. }, + Author = {Srinivas, Kola and Yesudas, K. and Bhanuprakash, K. and , V. Jayathirtha Rao and Giribabu, L.}, + Date-Added = {2012-03-21 09:19:31 +0100}, + Date-Modified = {2012-03-21 09:19:44 +0100}, + Doi = {10.1021/jp907498e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907498e}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {20117-20126}, + Title = {A Combined Experimental and Computational Investigation of Anthracene Based Sensitizers for DSSC: Comparison of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding onto the TiO2 Anatase (101) Surface}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907498e}} + +@article{Che11, + Abstract = {The bidentate 2{,}2[prime or minute]-bithiazole moiety was strategically designed as the bridging unit for the new donor-acceptor dye{,} Alko1. Dye sensitized solar cells (DSSCs) made by Alkol bound with various metal ions have been examined. Upon complexing with ZnI2{,} the Zn(ii)-Alko1 complex on TiO2 achieved both higher molar absorptivity and a red-shifted absorption peak{,} increasing the performance of DSSCs by [similar]23% (cf. metal ion free Alko1).}, + Author = {Chen, Bo-So and Chen, Yi-Ju and Chou, Pi-Tai}, + Date-Added = {2012-03-21 09:17:40 +0100}, + Date-Modified = {2012-03-21 09:17:46 +0100}, + Doi = {10.1039/C0JM04032K}, + Issue = {12}, + Journal = {J. Mater. Chem.}, + Pages = {4090-4094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new type of donor-acceptor dye bridged by the bidentate moiety; metal ion complexation enhancing DSSC performance}, + Url = {http://dx.doi.org/10.1039/C0JM04032K}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0JM04032K}} + +@article{Ooy11, + Abstract = {A series of benzofuro[2{,}3-c]oxazolo[4{,}5-a]carbazole-type fluorescent dyes OH1{,} OH2{,} OH4{,} OH7{,} and OH17 with carboxyl groups on different positions of a chromophore skeleton are synthesized and applied to dye-sensitized solar cells (DSSCs) as a new class of donor-[small pi]-acceptor (D-[small pi]-A) photosensitizers. In the dye OH1{,} a carboxyl group acts as not only the anchoring group for attachment on TiO2 surface but also the electron acceptor. For OH2{,} OH4{,} and OH7{,} on the other hand{,} a carboxyl group is an anchoring group{,} but the electron acceptor is not a carboxyl group but a cyano group. The dye OH17 has two carboxyl groups{,} which are located at the same positions as those of OH1 and OH7. The absorption and fluorescence spectra and cyclic voltammograms of these fluorescent dyes resemble very well{,} showing a negligible influence of the position of carboxyl group on photophysical and electrochemical properties of these dyes. When these dyes are used in DSSCs{,} however{,} their photovoltaic performances differ considerably. In order to elucidate the difference in the DSSC performance among the five dyes{,} kinetics of the electron injection from the conduction band of TiO2 to dye cation and to I3- ions in solution were studied by employing the transient absorption spectroscopy and the transient photovoltage technique{,} respectively. It is found that the charge recombination rate for OH2 is similar to that of OH1 and is much slower than those of OH4 and OH17{,} consistent with the high short-circuit photocurrent densities for OH1 and OH2. On the basis of the MO calculations (AM1 and INDO/S) and the charge recombination kinetics{,} the differences of the photovoltaic performances among the five dyes are discussed from the viewpoint of configuration of the dyes adsorbed on TiO2 surface{,} and a new molecular design for D-[small pi]-A dye sensitizers based on a control of molecular orientation and arrangement of dye adsorbed on TiO2 surface is proposed.}, + Author = {Ooyama, Yousuke and Shimada, Yoshihito and Inoue, Shogo and Nagano, Tomoya and Fujikawa, Youhei and Komaguchi, Kenji and Imae, Ichiro and Harima, Yutaka}, + Date-Added = {2012-03-21 09:14:59 +0100}, + Date-Modified = {2012-03-21 09:15:15 +0100}, + Doi = {10.1039/C0NJ00585A}, + Issue = {1}, + Journal = {New J. Chem.}, + Pages = {111-118}, + Publisher = {The Royal Society of Chemistry}, + Title = {New molecular design of donor-[small pi]-acceptor dyes for dye-sensitized solar cells: control of molecular orientation and arrangement on TiO2 surface}, + Url = {http://dx.doi.org/10.1039/C0NJ00585A}, + Volume = {35}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0NJ00585A}} + +@article{Mar11, + Author = {Mardirossian, N. and Parkhill, J. A. and Head-Gordon, M.}, + Date-Added = {2012-03-19 09:20:19 +0100}, + Date-Modified = {2018-03-02 03:52:20 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19325--19337}, + Title = {Benchmark Results for Empirical Post-GGA Functionals: Difficult Exchange Problems and Independent Tests}, + Volume = {13}, + Year = {2011}} + +@article{Vog04, + Author = {Vogler, A. and Kunkely, H.}, + Date-Added = {2012-03-14 09:33:29 +0100}, + Date-Modified = {2012-03-14 09:34:07 +0100}, + Journal = {Coord. Chem. Rev.}, + Number = {3--4}, + Pages = {273--278}, + Title = {Charge transfer excitation of organometallic compounds: Spectroscopy and photochemistry}, + Volume = {248}, + Year = {2004}} + +@article{Lin10, + Author = {Lin, H. C. and Jin, B. Y.}, + Date-Added = {2012-03-14 09:32:31 +0100}, + Date-Modified = {2012-03-14 09:33:02 +0100}, + Journal = {Materials}, + Number = {8}, + Pages = {4214--4251}, + Title = {Charge-Transfer Interactions in Organic Functional Materials}, + Volume = {3}, + Year = {2010}} + +@article{Zha12, + Author = {Zhao, Y. and Liang, W.}, + Date-Added = {2012-03-14 09:31:36 +0100}, + Date-Modified = {2012-03-14 09:32:05 +0100}, + Journal = {Chem. Soc. Rev.}, + Pages = {1075--1087}, + Title = {Charge transfer in organic molecules for solar cells: theoretical perspective}, + Volume = {41}, + Year = {2012}} + +@article{Ard09, + Author = {Ardo, S. and}, + Date-Added = {2012-03-14 09:30:56 +0100}, + Date-Modified = {2012-03-14 09:31:08 +0100}} + +@article{Sha11, + Author = {Shanker, N. and Dilek, O. and Mukherjee, T. and McGee, D. W. and Bane, S. L.}, + Date-Added = {2012-03-08 13:34:43 +0100}, + Date-Modified = {2012-03-08 13:35:57 +0100}, + Journal = {J. Fluores.}, + Number = {6}, + Pages = {2173--2184}, + Title = {Aurones: small molecule visible range fluorescent probes suitable for biomacromolecules}, + Volume = {21}, + Year = {2011}} + +@misc{Lebxx, + Date-Added = {2012-02-23 14:02:03 +0100}, + Date-Modified = {2012-02-23 14:04:41 +0100}, + Note = {http://www.enscp.fr/labos/LECA/Research/site\_msc/index.html}} + +@article{Tur01, + Author = {Turki, M and Daniel, C and Zalis, S and Vlcek, A and van Slageren, J and Stufkens, DJ}, + Date-Added = {2012-02-21 18:01:55 +0100}, + Date-Modified = {2013-11-25 11:25:29 +0000}, + Journal = {J. Am. Chem. Soc.}, + Month = {{NOV 21}}, + Number = {{46}}, + Pages = {{11431--11440}}, + Title = {{UV-visible absorption spectra of {[}Ru(E)(E `)(CO)(2)(iPr-DAB)] (E = E ` = SnPh3 or Cl; E = SnPh3 or Cl, E ` = CH3; iPr-DAB = N,N `-di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT calculations}}, + Volume = {{123}}, + Year = {{2001}}} + +@article{Gen11, + Author = {Gennari, Marcello and Orio, Maylis and P{\'e}caut, Jacques and Bothe, Eberhard and Neese, Frank and Collomb, Marie-No{\"e}lle and Duboc, Carole}, + Date-Added = {2012-02-21 17:55:22 +0100}, + Date-Modified = {2012-02-21 17:55:22 +0100}, + Doi = {10.1021/ic200063d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic200063d}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3707-3716}, + Title = {Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic200063d}} + +@article{Kum11, + Author = {Kumar, P. B. and Nikhil, G.}, + Date-Added = {2012-02-21 17:46:14 +0100}, + Date-Modified = {2012-02-21 17:57:29 +0100}, + Journal = {J. Lumin.}, + Number = {9}, + Pages = {1918--1926}, + Title = {TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction}, + Volume = {131}, + Year = {2011}} + +@article{Kim11, + Author = {Kim, Hyeong-Mook and Park, Jaeheung and Lee, Young Tak and Lim, Manho and Chung, Young Keun and Kang, Youn K.}, + Date-Added = {2012-02-21 17:39:26 +0100}, + Date-Modified = {2012-02-21 17:40:24 +0100}, + Doi = {10.1021/jp207122e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp207122e}, + Journal = {J. Phys. Chem. 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Natl. Acad. Sci. USA}, + Number = {48}, + Pages = {16789--16794}, + Title = {Halogen Bonds in Biological Molecules}, + Volume = {101}, + Year = {2004}} + +@article{Tab10, + Author = {Tabatchnik, A. and Blot, V. and Pipelier, M. and Dubreuil, D. and Renault, E. and Le Questel, J. Y.}, + Date-Added = {2012-02-07 13:48:47 +0100}, + Date-Modified = {2012-02-07 13:49:43 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {6413--6422}, + Volume = {114}, + Year = {2010}} + +@book{Bad94, + Address = {Oxford}, + Author = {Bader, R. F. W.}, + Date-Added = {2012-02-07 13:46:13 +0100}, + Date-Modified = {2012-02-07 13:46:45 +0100}, + Publisher = {Clarendon}, + Title = {Atoms in Molecules: A Quantum Theory}, + Year = {1994}} + +@article{Pre09d, + Author = {Prezhdo, O. V. and Duncan, W. R. and Prezhdo, V. V.}, + Date-Added = {2012-01-22 16:35:31 +0100}, + Date-Modified = {2012-01-22 16:36:44 +0100}, + Journal = {Prog. Surf. Sc.}, + Number = {1--2}, + Pages = {30--68}, + Title = {Photoinduced electron dynamics at the chromophore--semiconductor interface: A time-domain ab initio perspective}, + Volume = {84}, + Year = {2009}} + +@article{Kil07, + Author = {Kilina, S. V. and Tretiak, S.}, + Date-Added = {2012-01-22 16:32:54 +0100}, + Date-Modified = {2012-01-22 16:38:06 +0100}, + Journal = {Adv. Func. Mater.}, + Pages = {3405--3420}, + Title = {Excitonic and vibrational properties of single-walled semi- conducting carbon nanotubes}, + Volume = {17}, + Year = {2007}} + +@article{Kil11, + Author = {Kilina, S. V. and Kilin, D. S. and Prezhdo, V. V. and Prezhdo, O. V.}, + Date-Added = {2012-01-22 16:26:51 +0100}, + Date-Modified = {2012-01-22 16:28:13 +0100}, + Journal = {J. Phys. Chem. C}, + Number = {44}, + Pages = {21641--21651}, + Title = {Theoretical Study of Electron--Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory}, + Volume = {115}, + Year = {2011}} + +@article{Bad91, + Author = {Bader, R. F. W.}, + Date-Added = {2012-01-17 10:01:44 +0100}, + Date-Modified = {2012-01-17 10:05:56 +0100}, + Journal = {Chem. Rev.}, + Number = {5}, + Pages = {893--928}, + Title = {A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS}, + Volume = {91}, + Year = {1991}} + +@article{Hir77, + Author = {Hirshfeld, F. L.}, + Date-Added = {2012-01-17 09:59:13 +0100}, + Date-Modified = {2012-01-17 09:59:40 +0100}, + Journal = {Theor. Chem. Acc.}, + Pages = {129--138}, + Title = {Bonded-atom fragments for describing molecular charge densities}, + Volume = {44}, + Year = {1977}} + +@article{Hen06, + Author = {Henkelman, G. and Arnaldsson, A. and Jonsson, H.}, + Date-Added = {2012-01-17 09:48:57 +0100}, + Date-Modified = {2012-01-17 09:50:17 +0100}, + Journal = {Comput. Mater. Sci.}, + Note = {http://theory.cm.utexas.edu/bader/}, + Pages = {254--360}, + Title = {A fast and robust algorithm for Bader decomposition of charge density}, + Volume = {36}, + Year = {2006}} + +@article{Leb10c, + Author = {Le Bahers, T. and Labat, F. and Pauport\'e, T. and Ciofini, I.}, + Date-Added = {2012-01-16 16:34:43 +0100}, + Date-Modified = {2012-01-16 16:35:21 +0100}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14710--14719}, + Title = {Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study}, + Volume = {12}, + Year = {2010}} + +@article{cccc, + Date-Added = {2012-01-16 16:11:46 +0100}, + Date-Modified = {2012-01-16 16:25:05 +0100}} + +@article{Naz05, + Author = {Nazeeruddin, M.K. and De Angelis, F. and Fantacci, S. and Selloni, A. and Viscardi, G. and Liska, P. and Ito, S. and Bessho, T. and Gr\"atzel, M.}, + Date-Added = {2012-01-16 15:20:33 +0100}, + Date-Modified = {2012-01-16 15:21:58 +0100}, + Journal = {J. Am. Chem. Soc.}, + Number = {48}, + Pages = {16835--16847}, + Title = {Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers}, + Volume = {127}, + Year = {2005}} + +@article{Odo10, + Author = {Odobel, F. and Le Pleux, L. and Pellegrin, Y. and Blart, E.}, + Date-Added = {2012-01-16 15:14:58 +0100}, + Date-Modified = {2016-01-14 18:58:16 +0000}, + Journal = {Acc. Chem. Res.}, + Pages = {1063--1071}, + Title = {New Photovoltaic Devices Based on the Sensitization of p-type Semiconductors: Challenges and Opportunities}, + Volume = {43}, + Year = {2010}} + +@article{Ahn08, + Author = {Ahn, Tae Kyu and Avenson, Thomas J. and Ballottari, Matteo and Cheng, Yuan-Chung and Niyogi, Krishna K. and Bassi, Roberto and Fleming, Graham R.}, + Date-Added = {2012-01-16 15:14:05 +0100}, + Date-Modified = {2012-01-16 15:14:20 +0100}, + Journal = {Science}, + Number = {5877}, + Pages = {794--797}, + Title = {Architecture of a charge-transfer state regulating light harvesting in a plant antenna protein}, + Volume = {320}, + Year = {2008}} + +@article{Zhu09, + Author = {Zhu, X. -Y. and Yang, Q. and Muntwiler, M.}, + Date-Added = {2012-01-16 15:13:27 +0100}, + Date-Modified = {2012-01-16 15:13:39 +0100}, + Journal = ACR, + Number = {11}, + Pages = {1779--1787}, + Title = {Charge-Transfer Excitons at Organic Semiconductor Surfaces and Interfaces}, + Volume = {42}, + Year = {2009}} + +@article{Ard08, + Abstract = {{A critical review of light-driven interfacial charge-transfer reactions + of transition-metal compounds anchored to mesoporous, nanocrystalline + TiO(2) (anatase) thin films is described. The review highlights + molecular insights into metal-to-ligand charge transfer (MLCT) excited + states, mechanisms of interfacial charge separation, inter- and + intra-molecular electron transfer, and interfacial charge-recombination + processes that have been garnered through various spectroscopic and + electrochemical techniques. The relevance of these processes to + optimization of solar-energy-conversion efficiencies is discussed (483 + references).}}, + Author = {Ardo, Shane and Meyer, Gerald J.}, + Date-Added = {2012-01-16 15:12:10 +0100}, + Date-Modified = {2012-03-14 09:35:10 +0100}, + Journal = {Chem. Soc. Rev.}, + Number = {1}, + Pages = {115--164}, + Title = {Photodriven heterogeneous charge transfer with transition-metal compounds anchored to TiO(2) semiconductor surfaces}, + Volume = {38}, + Year = {2009}} + +@article{Ehl09, + Author = {Ehli, Christian and Oelsner, Christian and Guldi, Dirk M. and Mateo-Alonso, Aurelio and Prato, Maurizio and Schmidt, Cordula and Backes, Claudia and Hauke, Frank and Hirsch, Andreas}, + Date-Added = {2012-01-16 15:11:40 +0100}, + Date-Modified = {2012-01-16 15:11:55 +0100}, + Journal = {Nat. Chem.}, + Number = {3}, + Pages = {243--249}, + Title = {Manipulating single-wall carbon nanotubes by chemical doping and charge transfer with perylene dyes}, + Volume = {1}, + Year = {2009}} + +@article{Van08b, + Author = {Vandewal, Koen and Gadisa, Abay and Oosterbaan, Wibren D. and Bertho, Sabine and Banishoeib, Fateme and Van Severen, Ineke and Lutsen, Laurence and Cleij, Thomas J. and Vanderzande, Dirk and Manca, Jean V.}, + Date-Added = {2012-01-16 15:10:40 +0100}, + Date-Modified = {2012-01-16 15:11:18 +0100}, + Journal = {Adv. Func. Mater.}, + Number = {14}, + Pages = {2064--2070}, + Title = {The relation between open-circuit voltage and the onset of photocurrent generation by charge-transfer absorption in polymer: Fullerene bulk heterojunction solar cells}, + Volume = {18}, + Year = {2008}} + +@article{Vel08, + Author = {Veldman, Dirk and Ipek, Oezlem and Meskers, Stefan C. J. and Sweelssen, Joergen and Koetse, Marc M. and Veenstra, Sjoerd C. and Kroon, Jan M. and van Bavel, Svetlana S. and Loos, Joachim and Janssen, Rene A. J.}, + Date-Added = {2012-01-16 15:07:32 +0100}, + Date-Modified = {2012-01-16 15:13:06 +0100}, + Journal = JACS, + Number = {24}, + Pages = {7721--7735}, + Title = {Compositional and electric field dependence of the dissociation of charge transfer excitons in alternating polyfluorene copolymer/fullerene blends}, + Volume = {130}, + Year = {2008}} + +@article{Bad04, + Author = {Bader, R. F. W. and Matta, C. F.}, + Date-Added = {2012-01-16 14:28:50 +0100}, + Date-Modified = {2012-01-16 14:29:27 +0100}, + Journal = {J. Phys. Chem. A}, + Number = {40}, + Pages = {8385--8394}, + Title = {Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges}, + Volume = {108}, + Year = {2004}} + +@article{Lar07, + Author = {Larin, A. V. and Mortier, W. J. and Vercauteren, D. P.}, + Date-Added = {2012-01-16 14:25:18 +0100}, + Date-Modified = {2012-01-16 14:26:55 +0100}, + Journal = {J. Comput. Chem.}, + Number = {10}, + Pages = {1695--1703}, + Title = {Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods}, + Volume = {28}, + Year = {2007}} + +@article{Mil10, + Author = {Milani, A. and Castiglioni, C.}, + Date-Added = {2012-01-16 14:21:05 +0100}, + Date-Modified = {2012-01-16 14:21:38 +0100}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Number = {1-3}, + Pages = {158--164}, + Title = {Atomic charges from atomic polar tensors: A comparison of methods}, + Volume = {955}, + Year = {2010}} + +@article{Wib93, + Author = {Wiberg, K. B. and Rablen, P. R.}, + Date-Added = {2012-01-16 14:16:07 +0100}, + Date-Modified = {2012-01-16 14:16:49 +0100}, + Journal = jcc, + Number = {12}, + Pages = {1504--1518}, + Title = {COMPARISON OF ATOMIC CHARGES DERIVED VIA DIFFERENT PROCEDURES}, + Volume = 14, + Year = 1993} + +@article{Mei94, + Author = {Meister, J. and Schwarz, H. E.}, + Date-Added = {2012-01-16 14:08:15 +0100}, + Date-Modified = {2012-01-16 14:08:54 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {8245--8252}, + Title = {Principal Components of Ionicity}, + Volume = {98}, + Year = {1994}} + +@article{Gry10, + Author = {Gryko, D. T. and Piechowska, J. and Galzeowski}, + Date-Added = {2011-12-07 09:09:29 +0100}, + Date-Modified = {2011-12-07 09:10:53 +0100}, + Journal = {J. Org. Chem.}, + Pages = {1297--1300}, + Title = {Strongly emitting fluorophores based on 1-azaperylene scaffold}, + Volume = {75}, + Year = {2010}} + +@article{Kum96, + Author = {Kumar Dutta, A. and Kamada, K. and Ohta, K.}, + Date-Added = {2011-12-07 09:04:58 +0100}, + Date-Modified = {2011-12-07 09:05:36 +0100}, + Title = {Spectroscopic studies of nile red in organic solvents and polymers}} + +@article{Tia10, + Author = {Tian, H.}, + Date-Added = {2011-11-24 15:42:48 +0100}, + Date-Modified = {2011-11-24 15:43:33 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {4710--4712}, + Title = {Data Processing on a Unimolecular Platform}, + Volume = {49}, + Year = {2010}} + +@article{Dut96, + Author = {Dutta, A. K. and Kamada, K. and Ohta, K.}, + Date-Added = {2011-11-09 10:49:14 +0100}, + Date-Modified = {2011-11-09 10:49:14 +0100}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {57--64}, + Title = {Spectroscopic studies of nile red in organic solvents and polymers}, + Volume = {93}, + Year = {1996}} + +@article{Abd09, + Author = {Abdel-Halim, S. T. and Awad, M. K.}, + Date-Added = {2011-11-09 10:35:39 +0100}, + Date-Modified = {2011-11-09 10:36:53 +0100}, + Journal = {J. Mol. Struct.}, + Pages = {332--341}, + Title = {Solvatochromism, molecular and electronic structures of trans and cis isomers of a typical styril pyridinium cyanine dyes}, + Volume = {920}, + Year = {2009}} + +@article{Bar06, + Author = {Barbarella, G. and Zambianchi, M. and Ventola, A. and Fabiano, E. and Della Sala, F. and Gigli, G. and Anni, M. and Bolognesi, A. and Polito, L. and Naldi, M. and Capobianco, M.}, + Date-Added = {2011-11-09 08:49:19 +0100}, + Date-Modified = {2011-11-09 08:51:11 +0100}, + Journal = {Biooconjugate Chem.}, + Pages = {58--67}, + Title = {Bright Oligothiophene N-succinimidyl esters for Efficient Fluorescent Labeling of Proteins and Oligonucleotides}, + Volume = {17}, + Year = {2006}} + +@article{Sei04, + Author = {Seixas de Melo, J. and Moura, A.P. and Melo, M. J.}, + Date-Added = {2011-11-09 08:40:03 +0100}, + Date-Modified = {2012-04-25 13:29:36 +0200}, + Journal = JPCA, + Pages = {6975--6981}, + Title = {Photophysical and Spectroscopic Studies of Indigo Derivatives in Their Keto and Leuco Forms}, + Volume = 108, + Year = 2004} + +@article{Bec05b, + Author = {Beck, M. E.}, + Date-Added = {2011-11-05 19:27:46 +0100}, + Date-Modified = {2011-11-05 19:28:37 +0100}, + Journal = {Int. J. Quantum Chem.}, + Number = {6}, + Pages = {683--689}, + Title = {Estimation of physiologically perceived color from TDDFT-derived excitation spectra}, + Volume = {101}, + Year = {2005}} + +@article{Wal10, + Author = {Walkup, L. L. and Weerasinghe, K. C. and Tao, M. L. and Zhou, X. Q. and Zhang, M. H. and Liu, D. Z. and Wang, L. C.}, + Date-Added = {2011-11-02 16:04:46 +0100}, + Date-Modified = {2011-11-02 16:05:55 +0100}, + Journal = {J. Phys. Chem. C}, + Number = {45}, + Pages = {19521--19528}, + Title = {Importance of Dynamics in Electron Excitation and Transfer of Organic Dyes}, + Volume = {114}, + Year = {2010}} + +@article{Pu06f, + Author = {Pu, S. and Tang, H. and Chen, B. and Xu, J. and Huang, W.}, + Date-Added = {2011-10-20 15:03:45 +0200}, + Date-Modified = {2011-10-20 15:04:34 +0200}, + Journal = {Materials Lett.}, + Pages = {3553--3557}, + Title = {Photochromic diarylethene for two-photon 3D optical storage}, + Volume = {60}, + Year = {2006}} + +@article{Gom04b, + Author = {Gomez, M. L. and Previtali, C. M. and Montejano, H. A.}, + Date-Added = {2011-10-20 11:24:44 +0200}, + Date-Modified = {2011-10-20 11:25:25 +0200}, + Journal = {SpectroChim. Acta A}, + Pages = {2433--2439}, + Title = {Photophysical properties of safranine O in protic solvents}, + Volume = {60}, + Year = {2004}} + +@article{Vel01, + Author = {van Veldhoven, E. and Zhang, H. and Glasbeek, M.}, + Date-Added = {2011-10-19 10:43:16 +0200}, + Date-Modified = {2011-10-19 10:45:01 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {1687--1692}, + Title = {Femtosectond Fluorescence Anistotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminium(III) Tris(8-hydoxyquinoline)}, + Volume = {105}, + Year = {2001}} + +@article{War11, + Author = {Warnan, J. and Favereau, L. and Pellegrin, Y. and Blart, E. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2011-10-17 19:29:05 +0200}, + Date-Modified = {2012-01-16 16:12:25 +0100}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {9--15}, + Title = {A compact diketopyrrolopyrrole dye as efficient sensitizer in titanium dioxide dye-sensitized solar cells}, + Volume = {226}, + Year = {2011}} + +@article{Leg10b, + Author = {Legouin, B. and Gayral, M. and Uriac, P. and Tomasi, S. and van de Weghe, P.}, + Date-Added = {2011-10-16 10:52:27 +0200}, + Date-Modified = {2011-10-16 10:53:59 +0200}, + Journal = {Tetrahedron: Asym.}, + Pages = {1307--1310}, + Title = {Recognition of enantiomers with chiral molecular tweezers derived from (+)- or (ô°€)-usnic acid}, + Volume = {21}, + Year = {2010}} + +@article{Ama09, + Author = {Amaya, T. and Nakata, T. and Hirao, T.}, + Date-Added = {2011-10-15 12:27:58 +0200}, + Date-Modified = {2011-10-15 12:27:58 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {10810-10811}, + Title = {Synthesis of Highly Strained pi-Bowls from Sumanene}, + Volume = {131}, + Year = {2009}} + +@article{Tsu10b, + Author = {Tsuruoka, R. and Higashibayashi, S. and Ishikawa, T. and Toyota, S. and Sakurai, H.}, + Date-Added = {2011-10-15 12:27:43 +0200}, + Date-Modified = {2011-10-15 12:28:26 +0200}, + Journal = {Chem. Lett.}, + Pages = {646-647}, + Title = {Optical Resolution of Chiral Buckybowls by Chiral HPLC}, + Volume = {39}, + Year = {2010}} + +@article{Hig08, + Author = {Higashibayashi, S. and Sakurai, H.}, + Date-Added = {2011-10-15 12:27:26 +0200}, + Date-Modified = {2011-10-15 12:35:58 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {8592--8593}, + Volume = {130}, + Year = {2008}} + +@article{Ama07, + Author = {Amaya, T. and Mori, K. and Wu H. L. and Ishida, S. and Nakamura, J. I. and Murata, K. and Hirao, T.}, + Date-Added = {2011-10-15 12:26:44 +0200}, + Date-Modified = {2011-10-15 12:26:44 +0200}, + Journal = {Chem. Commun.}, + Pages = {1902--1904}, + Title = {Synthesis and Characterization of pi-Extended Bowl-Shaped pi-Conjugated Molecules}, + Year = {2007}} + +@article{Sak03, + Author = {Sakurai, H. and Daiko, T. and Hirao, T.}, + Date-Added = {2011-10-15 12:26:38 +0200}, + Date-Modified = {2011-10-15 12:37:38 +0200}, + Journal = {Science}, + Pages = {1878--1878}, + Title = {A synthesis of Sumanene, a Fullerene Fragment}, + Volume = {301}, + Year = {2003}} + +@article{Bar66, + Author = {Barth, W. E. and Lawton, R. G.}, + Date-Added = {2011-10-15 12:26:32 +0200}, + Date-Modified = {2011-10-15 12:38:31 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {380---381}, + Volume = {88}, + Year = {1966}} + +@article{Bur09, + Author = {Burghard, M. and Klauk, H. and Kern, K.}, + Date-Added = {2011-10-15 12:26:23 +0200}, + Date-Modified = {2011-10-15 12:39:09 +0200}, + Journal = {Adv. Mater.}, + Pages = {2586--2600}, + Volume = {21}, + Year = {2009}} + +@article{Woa09, + Author = {Woan, K. and Pyrgiotakis, G. and Sigmund, W.}, + Date-Added = {2011-10-15 12:26:16 +0200}, + Date-Modified = {2011-10-15 12:40:32 +0200}, + Journal = {Adv. Mater.}, + Pages = {2233---2239}, + Volume = {21}, + Year = {2009}} + +@article{Cao09, + Author = {Cao, Q. and Rogers, J. A.}, + Date-Added = {2011-10-15 12:26:10 +0200}, + Date-Modified = {2011-10-15 12:40:09 +0200}, + Journal = {Adv. Mater.}, + Pages = {29--53}, + Volume = {21}, + Year = {2009}} + +@book{Aka10, + Author = {Akasaka, T. and Wudl, F. and Nagase, S.}, + Date-Added = {2011-10-15 12:26:01 +0200}, + Date-Modified = {2011-10-15 12:26:01 +0200}, + Publisher = {Wiley}, + Title = {Chemistry of Nanocarbons}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@book{Gul10, + Author = {Guldi, D. M. and Martin, N.}, + Date-Added = {2011-10-15 12:25:53 +0200}, + Date-Modified = {2011-10-15 12:25:53 +0200}, + Publisher = {Wiley-VCH, Weinheim}, + Title = {Carbon Nanotubes and Related Structures: Synthesis, Characterization, Functionalization, and Applications}, + Year = {2010}} + +@book{His05, + Author = {Hirsch, A. and Brettreich, M.}, + Date-Added = {2011-10-15 12:25:43 +0200}, + Date-Modified = {2011-10-15 12:25:43 +0200}, + Publisher = {Wiley-VCH, Weinheim}, + Title = {Fullerenes: Chemistry and Reactions}, + Year = {2005}} + +@article{Geo11, + Author = {Georgiev, N. I. and Sakr, A. R. and Bojinov, V. B.}, + Date-Added = {2011-10-13 15:28:07 +0200}, + Date-Modified = {2011-10-13 15:28:57 +0200}, + Journal = {Dyes Pigm.}, + Pages = {332--339}, + Title = {Design and synthesis of novel fluorescence sensing perylene diimides based on photoinduced electron transfer}, + Volume = {91}, + Year = {2011}} + +@article{Whe11, + Author = {Wheeler, S. E.}, + Date-Added = {2011-10-12 09:47:56 +0200}, + Date-Modified = {2011-10-12 09:49:16 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {10262--10274}, + Title = {Local Nature of Substituent Effects in Stacking Interactions}, + Volume = {133}, + Year = {2011}} + +@article{Whe09, + Author = {Wheeler, S. E. and Houk, K. N.}, + Date-Added = {2011-10-12 09:46:05 +0200}, + Date-Modified = {2011-10-12 09:47:48 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2301--2312}, + Title = {Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes}, + Volume = {5}, + Year = {2009}} + +@article{Rin09, + Author = {Ringer, A. L. and Sherrill, C. D.}, + Date-Added = {2011-10-12 09:44:32 +0200}, + Date-Modified = {2011-10-12 09:45:49 +0200}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {4574--4575}, + Title = {Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control}, + Volume = {131}, + Year = {2009}} + +@article{Coc07, + Author = {Cockroft, S. L. and Perkins, G. and Zonta, C. and Adams, H. and Spey, S. E. and Low, C. M. R. and Vinter, J. G. and Lawson, K. R. and Urch, C. J. and Hunter, C. A.}, + Date-Added = {2011-10-12 09:42:48 +0200}, + Date-Modified = {2012-12-13 16:28:04 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {1062--1080}, + Title = {Substituent effects on aromatic stacking interactions}, + Volume = {5}, + Year = {2007}} + +@article{Bra08, + Author = {Branchi, B. and Balzani, V. and Ceroni, P. and Campana Kuchenbrandt, M. and Klarner, F. G. and Blaser, D. and Boese, R.}, + Date-Added = {2011-10-11 20:01:14 +0200}, + Date-Modified = {2011-10-11 20:02:23 +0200}, + Journal = {J. Org. Chem.}, + Pages = {5839--5851}, + Volume = {73}, + Year = {2008}} + +@article{Leb11b, + Author = {Leblond, J. and Petitjean, A.}, + Date-Added = {2011-10-11 19:59:12 +0200}, + Date-Modified = {2016-10-08 17:31:39 +0000}, + Journal = {ChemPhysChem}, + Pages = {1043--1051}, + Volume = {12}, + Year = {2011}} + +@article{Har11, + Author = {Hardouin-Lerouge, M. and Hudhomme, P. and Salle, M.}, + Date-Added = {2011-10-11 19:58:37 +0200}, + Date-Modified = {2011-10-11 19:59:10 +0200}, + Journal = {Chem. Soc. Rev.}, + Pages = {30--43}, + Volume = {40}, + Year = {2011}} + +@article{Che78, + Author = {Chen, C. W. and Whitlock, H. W.}, + Date-Added = {2011-10-11 19:54:17 +0200}, + Date-Modified = {2011-10-11 19:54:53 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {4921--4922}, + Volume = {100}, + Year = {1978}} + +@article{Gri10b, + Author = {Grimme, S. and Ehrlich, S. and Goerigk, L.}, + Date-Added = {2011-10-04 17:35:39 +0200}, + Date-Modified = {2011-10-04 17:36:42 +0200}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1456--1465}, + Title = {Effect of the damping function in dispersion corrected density functional theory}, + Volume = {32}, + Year = {2011}} + +@article{Sch07b, + Author = {Schuchardt, K.L. and Didier, B.T. and Elsethagen, T. and Sun, L. and Gurumoorthi, V. and Chase, J. and Li, J. and Windus, T.L.}, + Date-Added = {2011-10-04 13:58:02 +0200}, + Date-Modified = {2011-10-04 13:58:55 +0200}, + Journal = {J. Chem. Inf. Model.}, + Number = {3}, + Pages = {1045--1052}, + Title = {Basis Set Exchange: A Community Database for Computational Sciences}, + Volume = {47}, + Year = {2007}} + +@article{Leg10, + Author = {Legouin, B. and Gayral, M. and Uriac, P. and Cupif, F. and Levoin, N. and Toupet, L. and van de Weghe, P.}, + Date-Added = {2011-10-03 13:51:58 +0200}, + Date-Modified = {2011-10-03 13:53:05 +0200}, + Journal = {Eur. J. Org. Chem.}, + Pages = {5503--5508}, + Title = {Molecular Tweezers: Synthesis and Formation of Host--Guest Complexes}, + Year = {2010}} + +@article{Leg09, + Author = {Legouin, B. and Uriac, P. and Tomasi, S. and Toupet, L. and Bondon, A. and van de Weghe, P.}, + Date-Added = {2011-10-03 13:51:05 +0200}, + Date-Modified = {2011-10-03 13:51:56 +0200}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {745--748}, + Title = {Novel Chiral Molecular Tweezer from (+)-Usnic Acid}, + Volume = {11}, + Year = {2009}} + +@article{Da10, + Author = {Das, A. and Choudhury, S. R. and Dey, B. and Yalamanchili, S. K. and Helliwell, M. and Gamez, P. and Mukhopadhay, S. and Estarellas, S. and Frontera, A.}, + Date-Added = {2011-10-03 10:25:05 +0200}, + Date-Modified = {2011-10-03 10:26:29 +0200}, + Journal = {J. Phys. Chem. B}, + Number = {15}, + Pages = {4998--5009}, + Title = {Supramolecular Assembly of Mg(II) Complexes Directed by Associative Lone Pair-pi/pi-pi/pi-Anion-pi/pi-Lone Pair Interactions}, + Volume = {114}, + Year = {2010}} + +@article{Jan11, + Author = {Janowski, T. and Pulay, P. and Karunarathna, A. A. S. and Sygula, A. and Saebo, S.}, + Date-Added = {2011-10-03 10:21:21 +0200}, + Date-Modified = {2011-10-03 10:22:23 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {155--160}, + Title = {Convex-concave stacking of curved networks: Benchmark calculations on the corannulene dimer}, + Volume = {512}, + Year = {2011}} + +@article{Muc10, + Author = {Muck-Lichtenfeld, C. and Grimme, S. and Kobryn, L. and Sygula, A.}, + Date-Added = {2011-10-03 10:13:00 +0200}, + Date-Modified = {2011-10-03 10:13:55 +0200}, + Journal = {Phys. Chem. Chem. 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Commun.}, + Pages = {10524--10535}, + Title = {A molecular bowl sumanene}, + Volume = {47}, + Year = {2011}} + +@article{Ama08, + Author = {Amaya, T. and Sakane, H. and Muneishi, T. and Hirao, T.}, + Date-Added = {2011-09-23 05:43:12 +0200}, + Date-Modified = {2012-12-13 16:24:34 +0000}, + Journal = {Chem. Commun.}, + Pages = {765--767}, + Title = {Bowl-to-bowl inversion of sumanene derivatives}, + Year = {2008}} + +@article{Ama10, + Author = {Amaya, T. and Sakane, H. and Nakata, T. and Hirao, T.}, + Date-Added = {2011-09-23 05:42:25 +0200}, + Date-Modified = {2011-09-23 16:01:17 +0200}, + Journal = {Pure Appl. Chem.}, + Number = {4}, + Pages = {969--978}, + Title = {A theoretical study of the bowl-to-bowl inversion of sumanene derivatives}, + Volume = {82}, + Year = {2010}} + +@article{Dev01, + Author = {Deva Priyakumar, U. and Narahari Sastry, G.}, + Date-Added = {2011-09-22 18:19:52 +0200}, + Date-Modified = {2011-09-22 18:20:47 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {4488--4494}, + Title = {First ab Initio and Density Functional Study on the Structure, Bowl-to-Bowl Inversion Barrier, and Vibrational Spectra of the Elusive C3W-Symmetric Buckybowl: Sumanene, C21H12}, + Volume = {105}, + Year = {2001}} + +@manual{dft-d3, + Author = {Grimme, S.}, + Date-Added = {2011-09-22 16:47:47 +0200}, + Date-Modified = {2011-09-22 16:48:59 +0200}, + Organization = {http://www.uni-muenster.de/Chemie.oc/grimme/}, + Title = {DFT-D3 Ver. 2.1 Rev 3}, + Year = {2011}} + +@article{Gri10, + Author = {Grimme, S. and Antony, J. and Ehrlich, S. and Krieg, H.}, + Date-Added = {2011-09-22 16:45:12 +0200}, + Date-Modified = {2018-05-03 11:05:32 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {A Consistent and Accurate ab initio Parametrization Of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu}, + Volume = {132}, + Year = {2010}} + +@article{Vij10, + Author = {Vijay, D. and Sakurai, H. and Narahari Sastry, G.}, + Date-Added = {2011-09-22 16:42:22 +0200}, + Date-Modified = {2011-09-22 16:43:35 +0200}, + Journal = {Int. J. Quantum Chem.}, + Number = {9}, + Pages = {1893--1901}, + Title = {The impact of basis set superposition error on the structure of Ï€ Ï€ dimers}, + Volume = {111}, + Year = {2010}} + +@article{Jac11d, + Author = {Jacquemin , D. and Mennucci, B. and Adamo, C.}, + Date-Added = {2011-09-22 16:32:05 +0200}, + Date-Modified = {2011-09-22 16:32:40 +0200}, + Journal = {Phys. Chem. Chem. 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C. and Orti, E. and Beljonne, D.}, + Date-Added = {2011-09-07 17:22:30 +0200}, + Date-Modified = {2011-09-07 17:23:14 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {2068--2077}, + Title = {Ab Initio Modeling of Donor-Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene-Tetracyanoquinodimethane}, + Volume = {7}, + Year = {2011}} + +@article{Ama11, + Author = {Amaya, T. and Hifumi, M. and Okada, M. and Shimizu, M. and Moriuchi, T. and Segawa, K. and Ando, Y. and Hirao, T.}, + Date-Added = {2011-09-07 17:09:57 +0200}, + Date-Modified = {2011-10-15 12:34:10 +0200}, + Journal = {J. Org. Chem.}, + Number = {19}, + Pages = {8049--8052}, + Title = {Synthesis of Oxosumanenes through Benzylic Oxidation}, + Volume = {76}, + Year = {2011}} + +@article{Ert11, + Author = {Erten-Ela, S. and Ozcelik, S. and Eren, E.}, + Date-Added = {2011-09-07 13:41:34 +0200}, + Date-Modified = {2011-09-07 13:42:36 +0200}, + Journal = {J. 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Phys.}, + Pages = {13185--13195}, + Title = {The excited state dipole moments of betaine pyridinium investigated by an innovative solvatochromic analysis and TDDFT calculations}, + Volume = {13}, + Year = {2011}} + +@article{Hen09b, + Author = {Henssler, J. T. and Zhang, X. and Matzger, A. J.}, + Date-Added = {2011-08-24 11:09:29 +0200}, + Date-Modified = {2011-08-24 11:10:13 +0200}, + Journal = {J. Org. Chem.}, + Pages = {9112--9119}, + Volume = {74}, + Year = {2009}} + +@article{Cla06b, + Author = {Clarke, T. C. and Gordon, K. C. and Kwok, W. M. and Phillips, D. L. and Officer, D. L.}, + Date-Added = {2011-08-23 16:06:55 +0200}, + Date-Modified = {2012-03-08 13:36:27 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {7696--7702}, + Volume = {110}, + Year = {2006}} + +@article{Bel01, + Author = {Belletete, M. and Morin, J. 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Phys.}, + Number = {22}, + Pages = {224704}, + Title = {Adsorption geometry, molecular interaction, and charge transfer of triphenylamine-based dye on rutile TiO2(110)}, + Volume = {133}, + Year = {2010}} + +@article{Pas10, + Author = {Pastore, M. and Fantacci, S. and De Angelis, F.}, + Date-Added = {2011-05-18 14:15:44 +0200}, + Date-Modified = {2011-05-18 14:16:37 +0200}, + Journal = {J. Phys. Chem. C}, + Number = {51}, + Pages = {22742--22750}, + Title = {Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells}, + Volume = {114}, + Year = {2010}} + +@article{Qu10, + Author = {Qu, S. and Wu, W. and Hua, J. and Kong, C. and Long, Y. and Tian, H.}, + Date-Added = {2011-05-18 14:10:46 +0200}, + Date-Modified = {2011-05-18 14:12:00 +0200}, + Journal = {J. Phys. Chem. 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Struct.}, + Pages = {82--91}, + Title = {DFT and TD DFT study of isomeric benzodifuranones, benzodipyrrolinones and their analogues}, + Volume = {935}, + Year = {2009}} + +@misc{zzz-alexis, + Date-Added = {2011-05-16 11:03:07 +0200}, + Date-Modified = {2011-05-16 11:20:39 +0200}, + Note = {A SciFinder (CAS) database search yield numerous patents, e.g. CN-102031017 (2011) WO-2011020789 (2010), CN-101983993 (2010), CN-101899229 (2010)...}, + Year = {2011}} + +@article{Cai07, + Author = {Cai, Z. and Gao, J. and Li, X. and Xiang, B.}, + Date-Added = {2011-05-16 10:58:34 +0200}, + Date-Modified = {2011-05-16 10:59:42 +0200}, + Journal = {Optics Comm.}, + Number = {2}, + Pages = {503--508}, + Title = {Synthesis and characterization of symmetrical benzodifuranone compounds with femtosecond time-resolved degenerate four-wave mixing technique}, + Volume = {272}, + Year = {2007}} + +@article{Hal01b, + Author = {Hallas, G. and Yoon, C.}, + Date-Added = {2011-05-16 10:57:18 +0200}, + Date-Modified = {2012-12-13 16:30:30 +0000}, + Journal = {Dyes Pigm.}, + Pages = {107--119}, + Title = {The synthesis and properties of red and blue benzodifuranones}, + Volume = {48}, + Year = {2001}} + +@article{Gre80, + Author = {Greenhalgh, C. 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Phys.}, + Number = {38}, + Pages = {12024--12039}, + Title = {Time-dependent density functional theory calculations of the spectroscopy of core electrons}, + Volume = {12}, + Year = {2010}} + +@article{Mar09, + Author = {Rubio, A. and Marquez, A.}, + Date-Added = {2011-05-11 17:10:59 +0200}, + Date-Modified = {2011-05-11 17:13:22 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4436--4436}, + Title = {Time-Dependent Density-Functional Theory}, + Volume = {11}, + Year = {2009}} + +@article{Cas09, + Author = {Casida, M. E.}, + Date-Added = {2011-05-11 17:09:03 +0200}, + Date-Modified = {2011-05-11 17:09:03 +0200}, + Journal = THEO, + Pages = {3--18}, + Title = {Time-dependent density-functional theory for molecules and molecular solids}, + Volume = 914, + Year = 2009} + +@article{Sne11, + Author = {Sneskov, K. and Schwabe, T. and Kongsted, J. and Christiansen, O.}, + Date-Added = {2011-05-11 17:01:15 +0200}, + Date-Modified = {2011-05-11 17:02:06 +0200}, + Journal = {J. Chem. 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B.}, + Date-Added = {2011-05-11 16:54:40 +0200}, + Date-Modified = {2011-05-11 16:54:40 +0200}, + Journal = JCTC, + Pages = {370--383}, + Title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment}, + Volume = {6}, + Year = 2010} + +@article{Car11, + Author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. 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Acta A}, + Pages = {74--81}, + Read = {0}, + Title = {Intramolecular and intermolecular hydrogen-bonding effects on the dipole moments and photophysical properties of some anthraquinone dyes}, + Volume = {79}, + Year = {2011}} + +@misc{zzz-aq2, + Date-Added = {2011-03-31 13:22:35 +0200}, + Date-Modified = {2011-04-14 19:52:43 +0200}, + Note = {Crystals grown by slow diffusion of cylohexane into a solution of 1,4-diaminoanthraquinone in dichloromethane.}} + +@article{Sid10, + Author = {Siddlingeshwar, B. and Hanagodimath, S. M.}, + Date-Added = {2011-03-23 13:19:40 +0100}, + Date-Modified = {2011-03-23 13:20:28 +0100}, + Journal = {SpectroChim. Acta A}, + Pages = {1203--1210}, + Title = {Estimation of the ground and the first excited singlet-state dipole moments of 1,4-disubstituted anthraquinone dyes by the solvatochromic method}, + Volume = {75}, + Year = {2010}} + +@article{Kha02, + Author = {Khan, M. S. and Khan, Z. H.}, + Date-Added = {2011-03-23 09:32:37 +0100}, + Date-Modified = {2011-03-23 09:34:23 +0100}, + Journal = {Can. J. Anal. Sci. Spectrosc.}, + Number = {5}, + Pages = {146--156}, + Volume = 47, + Year = 2002} + +@article{Ati06, + Author = {Atilgan, S. and Ekmekci, Z. and Dogan, A. L. and Guc, D. and Akkaya, E. U.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:21:49 +0100}, + Journal = {Chem. Commun.}, + Owner = {bleguenn}, + Pages = {4398-4400}, + Timestamp = {2011.03.22}, + Year = {2006}} + +@article{Bou08, + Author = {Bouit, P.-A. and Maury, O. and Andraud, C.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:15:56 +0100}, + File = {:Users/bleguenn/bibliography/olivier/bouit_2008a.doc:Word}, + Journal = {Nonlinear Opt. Quantum Opt.}, + Keywords = {NIR, Two-photon}, + Owner = {bleguenn}, + Pages = {245-258}, + Timestamp = {2011.03.21}, + Title = {TWO-PHOTON ABSORPTION AROUND TELECOMMUNICATION WAVELENGTHS}, + Volume = {38}, + Year = {2008}} + +@article{Bur99, + Author = {Burghart, A. and Kim, H. J. and Welch, M. B. and Thoresen, L. H. and Reibenspies, J. and Burgess, K. and Bergstrom, F. and Johansson, L. B. A.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:25:42 +0200}, + Journal = {J. Org. Chem.}, + Owner = {bleguenn}, + Pages = {7813-7819}, + Timestamp = {2011.03.22}, + Title = {3,5-Diaryl-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) Dyes:  Synthesis, Spectroscopic, Electrochemical, and Structural Properties}, + Volume = {64}, + Year = {1999}} + +@article{Che00, + Author = {Chen, J. and Burghart, A. and Derecskei-Kovacs, A. and Burgess, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:21:03 +0100}, + Journal = {J. Org. Chem.}, + Owner = {bleguenn}, + Pages = {2900-2906}, + Timestamp = {2011.03.22}, + Volume = {65}, + Year = {2000}} + +@article{Fab92, + Author = {Fabian, J. and Nakazumi, H. and Matsuoka, M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:14:24 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/fabian_1992a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {NIR, Dyes, ab-initio}, + Owner = {bleguenn}, + Pages = {1197-1226}, + Timestamp = {2011.03.21}, + Title = {Near-Infrared Absorbing Dyes}, + Volume = {92}, + Year = {1992}} + +@article{Goe07, + Author = {Goeb, S. and Ziessel, R.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:09 +0100}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {737-740}, + Timestamp = {2011.03.22}, + Volume = {9}, + Year = {2007}} + +@article{Gre11, + Author = {Gresser, R. and Hummert, M. and Hartmann, H. and Leo, K. and Riede, M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:23:29 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/gresser_2011a.pdf:PDF}, + Journal = {Chem. Eur. J.}, + Keywords = {Aza-bodipy, NIR}, + Owner = {bleguenn}, + Pages = {2939-2947}, + Timestamp = {2011.03.20}, + Title = {Synthesis and Characterization of Near-Infrared Absorbing Benzannulated Aza-BODIPY Dyes}, + Volume = {17}, + Year = {2011}} + +@article{Kil08, + Author = {Killoran, J. and McDonnell, S. O. and Gallagher, J. F. and O'Shea, D. F.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:19:27 +0100}, + File = {killoran_2008.pdf:/Users/bleguenn/bibliography/olivier/killoran_2008.pdf:PDF}, + Journal = {New J. Chem.}, + Keywords = {Bodipy, IR, Fluorescence}, + Owner = {bleguenn}, + Pages = {483-489}, + Timestamp = {2009.02.03}, + Title = {A substituted BF$_2$-chelated tetraarylazadipyrromethene as an intrinsic dual chemosensor in the 650?850 nm spectral range}, + Volume = {32}, + Year = {2008}} + +@article{Kiy08, + Author = {Kiyose, K. and Kojima, H. and Nagano, T.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:16:23 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/kiyose_2008a.pdf:PDF}, + Journal = {Chem. Asian J.}, + Keywords = {NIR, Fluorescence}, + Owner = {bleguenn}, + Pages = {506-515}, + Timestamp = {2011.03.18}, + Title = {Functional Near-Infrared Fluorescent Probes}, + Volume = {3}, + Year = {2008}} + +@article{Lou07, + Author = {Loudet, A. and Burgess, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:17:41 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/loudet_2007a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {Bodipy, Aza-bodipy}, + Owner = {bleguenn}, + Pages = {4891-4932}, + Timestamp = {2011.03.18}, + Title = {BODIPY Dyes and Their Derivatives: Syntheses and Spectroscopic Properties}, + Volume = {107}, + Year = {2007}} + +@article{Lou08, + Author = {Loudet, A. and Bandichhor, R. and Burgess, K. and Palma, A. and McDonnell, S. O. and Hall, M. J. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:36:29 +0200}, + Journal = {Org. Lett.}, + Number = {21}, + Owner = {bleguenn}, + Pages = {4771-4774}, + Timestamp = {2011.03.20}, + Title = {B,O-Chelated azadipyrromethenes as near-IR Probes}, + Volume = {10}, + Year = {2008}} + +@article{Mis00, + Author = {Mishra, A. and Behera, R. K. and Behera, P. K. and Mishra, B. K. and Behera, G. B.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:14:45 +0100}, + File = {:Users/bleguenn/bibliography/cyanine/mishra_2000a.pdf:PDF}, + Journal = {Chem. Rev.}, + Keywords = {Cyanine}, + Owner = {bleguenn}, + Pages = {1973-2011}, + Timestamp = {2011.03.21}, + Title = {Cyanines during the 1990s: A Review}, + Volume = {100}, + Year = {2000}} + +@article{Mur09, + Author = {Murtagh, J. and Frimannsson, D. O. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-05 15:18:41 +0200}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {5386-5389}, + Timestamp = {2011.03.21}, + Title = {Azide Conjugatable and pH Responsive Near-Infrared Fluorescent Imaging Probes}, + Volume = {11}, + Year = {2009}} + +@article{Pal09, + Author = {Palma, A. and Tasior, M. and Frimannsson, D. O. and Vu, T. T. and M{\'e}allet-Renault, R. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2015-10-29 16:59:06 +0000}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {3638-3641}, + Timestamp = {2011.03.21}, + Title = {New On-Bead Near-Infrared Fluorophores and Fluorescent Sensor Constructs}, + Volume = {11}, + Year = {2009}} + +@article{Qia10, + Author = {Qian, G. and Wang, Z. Y.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:15:09 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/qian_2010a.pdf:PDF}, + Journal = {Chem. Asian J.}, + Keywords = {NIR, Optical properties, Chromophore, Absorption spectra, Luminescence}, + Owner = {bleguenn}, + Pages = {1006-1029}, + Timestamp = {2011.03.18}, + Title = {Near-Infrared Organic Compounds and Emerging Applications}, + Volume = {5}, + Year = {2010}} + +@article{Rur01, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:24 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {385-387}, + Timestamp = {2011.03.22}, + Volume = {40}, + Year = {2001}} + +@article{She04, + Author = {Shen, Z. and Rohr, H. and Rurack, K. and Uno, H. and Spieles, M. and Schulz, B. and Reck, G. and Ono, N.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:29 +0100}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {4853-4871}, + Timestamp = {2011.03.22}, + Volume = {10}, + Year = {2004}} + +@article{Tas10a, + Author = {Tasior, M. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:11 +0100}, + Journal = {Bioconjugate Chem.}, + Owner = {bleguenn}, + Pages = {1130-1133}, + Timestamp = {2011.03.21}, + Volume = {21}, + Year = {2010}} + +@article{Tas10b, + Author = {Tasior, M. and Murtagh, J. and Frimannsson, D. O. and McDonnell, S. O. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:29 +0100}, + Journal = {Org. Biomol. Chem.}, + Owner = {bleguenn}, + Pages = {522-525}, + Timestamp = {2011.03.21}, + Volume = {8}, + Year = {2010}} + +@article{Ulr08, + Author = {Ulrich, G. and Ziessel, R. and Harriman, A.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:17:20 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/ulrich_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {Bodipy, Dyes, Luminescence, Fluorescence}, + Owner = {bleguenn}, + Pages = {1184-1201}, + Timestamp = {2011.03.18}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Ume08, + Author = {Umezawa, K. and Nakamura, A. and Makino, H. and Citterio, D. and Suzuki, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:18:26 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/umezawa_2008a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Dyes, NIR, Bodipy}, + Owner = {bleguenn}, + Pages = {1550-1551}, + Timestamp = {2011.03.21}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared Region}, + Volume = {130}, + Year = {2008}} + +@article{Wad01, + Author = {Wada, M. and Ito, S. and Uno, H. and Murashima, T. and Ono, N. and Urano, T. and Urano, Y.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:23 +0100}, + Journal = {Tetrahedron Lett.}, + Owner = {bleguenn}, + Pages = {6711-6713}, + Timestamp = {2011.03.22}, + Volume = {42}, + Year = {2001}} + +@article{Yam01, + Author = {Yamada, K. and Toyota, T. and Takakura, K. and Ishimaru, M. and Sugawara, T.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:26:28 +0200}, + Journal = {New J. Chem.}, + Owner = {bleguenn}, + Pages = {667-669}, + Timestamp = {2011.03.22}, + Title = {Preparation of BODIPY probes for multicolor fluorescence imaging studies of membrane dynamics}, + Volume = {25}, + Year = {2001}} + +@article{Zha05d, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:46 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {1677-1679}, + Timestamp = {2011.03.22}, + Volume = {44}, + Year = {2005}} + +@article{Zha06h, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:35:26 +0200}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {7254-7263}, + Timestamp = {2011.03.20}, + Title = {Conformationally Restricted Aza-Bodipy: Highly Fluorescent Stable Near-Infrared-Absorbing Dye}, + Volume = {12}, + Year = {2006}} + +@article{Gut08, + Author = {Guthmuller, J. and Zutterman, F. and Champagne, B.}, + Date-Added = {2011-03-22 09:09:16 +0100}, + Date-Modified = {2011-03-22 09:09:58 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {2094--2100}, + Title = {Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine}, + Volume = {4}, + Year = {2008}} + +@article{Ols10, + Author = {Olsen, S.}, + Date-Added = {2011-03-22 09:08:10 +0100}, + Date-Modified = {2011-03-22 09:08:45 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1089--1103}, + Title = {A Modified Resonance-Theoretic Framework for Structure--Property Relationships in a Halochromic Oxonol Dye}, + Volume = {6}, + Year = {2010}} + +@article{Sen11, + Author = {Send, R. and Valsson, O. and Filippi, C.}, + Date-Added = {2011-03-21 16:06:29 +0100}, + Date-Modified = {2011-03-21 17:33:35 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {444--455}, + Title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods}, + Volume = {7}, + Year = {2011}} + +@article{Gor04, + Author = {Gorman, A. and Killoran, J. and O'Shea, C. and Kenna, T. and Gallagher, WM and O'Shea, D. F.}, + Date-Added = {2011-03-21 15:11:04 +0100}, + Date-Modified = {2011-03-21 15:14:07 +0100}, + Journal = {JACS}, + Pages = {10619--10631}, + Title = {In Vitro Demonstration of the Heavy-Atom Effect for Photodynamic Therapy}, + Volume = {126}, + Year = {2004}} + +@article{Bel11, + Author = {Bellier, Quentin and Pegaz, Sarah and Aronica, Christophe and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2011-03-21 13:46:38 +0100}, + Date-Modified = {2016-12-01 15:03:33 +0000}, + Doi = {10.1021/ol102701v}, + Issn = {1523-7060}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {22--25}, + Title = {{Near-Infrared Nitrofluorene Substitued Aza-Boron-dipyrromethenes Dyes}}, + Unique-Id = {{ISI:000285728000007}}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol102701v%7D}} + +@article{Kil02, + Author = {Killoran, J. and Allen, L. and Gallagher, J. F. and Gallagher, W. M. and O'Shea, D. F.}, + Date-Added = {2011-03-21 13:42:22 +0100}, + Date-Modified = {2013-11-12 09:20:48 +0000}, + Doi = {{10.1039/b204317c}}, + Issn = {{1359-7345}}, + Journal = {Chem. Commun.}, + Pages = {1862-1863}, + Title = {{Synthesis of BF2 chelates of tetraarylazadipyrromethenes and evidence for their photodynamic therapeutic behaviour}}, + Unique-Id = {{ISI:000177688900030}}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/b204317c%7D}} + +@article{Bur11, + Article-Number = {{084107}}, + Author = {Burns, Lori A. and Vazquez-Mayagoitia, Alvaro and Sumpter, Bobby G. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:03:00 +0100}, + Date-Modified = {2011-03-20 12:04:03 +0100}, + Doi = {{10.1063/1.3545971}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Month = {{FEB 28}}, + Number = {8}, + Pages = {084107}, + Title = {{Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals}}, + Unique-Id = {{ISI:000287811300010}}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3545971%7D}} + +@article{Tha11, + Author = {Thanthiriwatte, Kanchana S. and Hohenstein, Edward G. and Burns, Lori A. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:02:41 +0100}, + Date-Modified = {2011-03-20 12:05:04 +0100}, + Doi = {{10.1021/ct100469b}}, + Issn = {{1549-9618}}, + Journal = {J. Chem. Theory Comput.}, + Month = {{JAN}}, + Number = {1}, + Pages = {88--96}, + Title = {{Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions}}, + Unique-Id = {{ISI:000285990300010}}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct100469b%7D}} + +@article{Kah88, + Author = {Kahino, S. and Senoon K. and Haisa, M.}, + Date-Added = {2011-03-18 16:57:35 +0100}, + Date-Modified = {2011-03-18 16:58:32 +0100}, + Journal = {Acta Cryst. C}, + Pages = {1044--1046}, + Title = {Structure of 1,4-Diaminoanthraquinone Dihydrate}, + Volume = {44}, + Year = {1988}} + +@book{CRC70, + Address = {Cleveland, Ohio}, + Author = {Weast, R. C.}, + Date-Added = {2011-03-18 14:35:50 +0100}, + Date-Modified = {2011-03-18 14:35:50 +0100}, + Edition = {51st}, + Publisher = {The Chemical Rubber Company}, + Title = {Handbook of Chemistry and Physics}, + Year = 1970} + +@misc{zzz-aq1, + Date-Added = {2011-03-17 09:55:43 +0100}, + Date-Modified = {2011-03-17 10:53:37 +0100}, + Note = {Note that the vertical transitions reported in \ref{Table-1} have been determined using a non-equilibrium PCM model for the ground-state, and an equilibrium PCM approach for the excited-state. The latter cannot therefore be starightfowardly compared to fluorescence wavelengths, but this is not the topic of the present contribution.}} + +@misc{zzz-boule-2, + Date-Added = {2011-03-17 08:40:44 +0100}, + Date-Modified = {2011-03-17 08:40:44 +0100}, + Note = {Note that, for the fully-open form, two polymorphs have been identified by XRD ($\alpha$ and $\beta$ in Ref. \citenum{Hig02}) but the same molecular minima is reached after the PCM-PBE0 force minimization process}} + +@misc{zzz-boule-1, + Date-Added = {2011-03-16 09:04:22 +0100}, + Date-Modified = {2011-03-16 09:36:05 +0100}, + Note = {The distance ranges in \ref{Table-1} are due to the presence of several molecules of slightly different geometries and/or to thermal effects that do not allow to define only one bond length.}} + +@article{Jac10m, + Abstract = {{With the help of Time Dependent-Density Functional Theory (TD-DFT), we + evaluate the absorption and emission wavelengths of a group of + 1,8-naphthalimide derivatives. For both phenomena, the impact of the + bulk solvent effects have been modeled using the Polarizable Continuum + Model (PCM). The main goal of this contribution is to gather insights + regarding the accuracy of the PCM-TD-DFT protocol for modeling. + fluorescence wavelengths. For the naphthalimide compounds considered in + this paper, it turned out that the mean absolute deviations computed + for the absorption (0.13 eV) and. fluorescence (0.16 eV) phenomena are + similar, both being significantly reduced if a simple linear fit is + performed. The inclusion of environmental effects in the model appears + essential to ensure a valid description of the excited-state + properties. (C) 2010 Elsevier B. V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Jacquemin, D (Reprint Author), Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, Rue Bruxelles 61, B-5000 Namur, Belgium. {[}Jacquemin, Denis; Perpete, Eric A.] Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, B-5000 Namur, Belgium. {[}Scalmani, Giovanni] Gaussian Inc, Wallingford, CT 06492 USA. {[}Ciofini, Ilaria; Peltier, Cyril; Adamo, Carlo] Ecole Natl Super Chim Paris, Lab Electrochim \& Chim Analyt, UMR CNRS ENSCP 7575, F-75321 Paris, France.}}, + Author = {Jacquemin, Denis and Perpete, Eric A. and Scalmani, Giovanni and Ciofini, Ilaria and Peltier, Cyril and Adamo, Carlo}, + Author-Email = {{denis.jacquemin@fundp.ac.be carlo-adamo@enscp.fr}}, + Date-Added = {2011-03-09 14:12:40 +0100}, + Date-Modified = {2013-11-13 19:43:30 +0000}, + Doc-Delivery-Number = {{607ZA}}, + Doi = {{10.1016/j.chemphys.2010.04.032}}, + Funding-Acknowledgement = {{Belgian National Fund ; Wallonie-Bruxelles International ; Fonds de la Recherche Scientfique ; Ministere Francais des Affaires etrangeres et europeennes ; Ministere de l'Enseignement superieur et de la Recherche }}, + Funding-Text = {{D.J. and E. A. P. thank the Belgian National Fund for their research associate positions. The collaboration between the Belgian and French group is supported by the Wallonie-Bruxelles International, the Fonds de la Recherche Scientfique, the Ministere Francais des Affaires etrangeres et europeennes, the Ministere de l'Enseignement superieur et de la Recherche in the framework of Hubert Curien Partnership.}}, + Issn = {{0301-0104}}, + Journal = {Chem. Phys.}, + Journal-Iso = {{Chem. Phys.}}, + Keywords = {{Naphthalimide; Fluorescence; TD-DFT}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGIES; LARGE MOLECULES; EXCITED-STATE; SUBSTITUTED NAPHTHALIMIDES; ELECTRONIC-PROPERTIES; GAS-PHASE; EXCHANGE; FLUORESCENCE; DERIVATIVES}}, + Language = {{English}}, + Month = {{JUN 16}}, + Number = {1--3}, + Number-Of-Cited-References = {{61}}, + Pages = {61--66}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{0}}, + Title = {{Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation}}, + Type = {{Article}}, + Unique-Id = {{ISI:000278544600009}}, + Volume = {372}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2010.04.032%7D}} + +@article{Pel09b, + Abstract = {{The benzo{[}1,2]quinolizino{[}3,4,5,6-def]phenanthridinium,-9-phenyl + molecule (hereafter BQPT-ph(+)) has been considered as a representative + benchmark for simple organic and positively charged systems in solution + to test the environmental effects on computed UV-Visible spectra. In + particular the effects, both at geometric and electronic levels, + related to the inclusion of bulk solvent, using a polarizable continuum + model (PCM), and the explicit inclusion of the counterion (here BF4-) + will be discussed. Electronic transitions were computed at TD-DFT level + using a hybrid exchange correlation functional (PBE0) and a double zeta + valence basis set. Effect of inclusion of diffuse and polarization + function on the computed electronic spectra will also be discussed. + Finally, the importance of the vibronic structure to simulate the + experimental band shape will be considered focusing on the first + electronic transition, and computing ground and first excited states + optimized structures together with harmonic frequencies at DFT and + TD-DFT level, respectively. The good agreement obtained between + computed and experimental spectra confirms the good quality of both the + optimized geometries and the harmonic force fields. (C) 2009 Elsevier + B.V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Adarno, C (Reprint Author), Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, 11 Rue P\&M Curie, F-75231 Paris 05, France. {[}Peltier, Cyril; Adarno, Carlo; Ciofini, Ilaria] Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, F-75231 Paris 05, France. {[}Laine, Philippe P.] Univ Paris 05, CNRS, Chim \& Biochim Pharmacol \& Toxicol Lab, UMR 8601, F-75270 Paris, France. {[}Scalmani, Giovanni; Frisch, Michael J.] Gaussian Inc, Wallingford, CT 06492 USA.}}, + Author = {Peltier, Cyril and Laine, Philippe P. and Scalmani, Giovanni and Frisch, Michael J. and Adarno, Carlo and Ciofini, Ilaria}, + Author-Email = {{carlo-adamo@enscp.fr ilaria-ciofini@enscp.fr}}, + Date-Added = {2011-03-09 14:11:35 +0100}, + Date-Modified = {2011-03-09 14:11:56 +0100}, + Doc-Delivery-Number = {{518WK}}, + Doi = {{10.1016/j.theochem.2009.05.001}}, + Issn = {{0166-1280}}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Journal-Iso = {{Theochem-J. Mol. Struct.}}, + Keywords = {{DFT; TD-DFT; UV-Visible spectra; Environmental effects; Vibronic coupling}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; TD-DFT; 1,2,6-TRIARYLPYRIDINIUM CATIONS; 1,2-DIARYLPYRIDINIUM CATIONS; ADJUSTABLE-PARAMETERS; LARGE MOLECULES; EXCITED-STATES; GAS-PHASE; MODEL; APPROXIMATION}}, + Language = {{English}}, + Month = {{NOV 30}}, + Number = {{1-3, Sp. Iss. SI}}, + Number-Of-Cited-References = {{56}}, + Pages = {{94-99}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{5}}, + Title = {{Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study}}, + Type = {{Article}}, + Unique-Id = {{ISI:000271726100011}}, + Volume = {{914}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.theochem.2009.05.001%7D}} + +@article{Kla10, + Abstract = {{The photophysics and photochemistry of flavin molecules are of great + interest due to their role for the biological function of + flavoproteins. An important analysis tool toward the understanding of + the initial photoexcitation step of flavins is electronic and + vibrational spectroscopy, both in frequency and time domains. Here we + present quantum chemical {[}(time-dependent) density functional theory + ((TD-)DFT)] calculations for vibrational spectra of riboflavin, the + parent molecule of biological blue-light receptor chromophores, in its + electronic ground (S-0) and lowest singlet excited states (S-1). + Further, vibronic absorption spectra for the S-0 -> S-1 transition and + vibronic emission spectra for the reverse process are calculated, both + including mode mixing. Solvent effects are partially accounted for by + using a polarizable continuum model (PCM) or a conductor-like screening + model (COSMO). Calculated vibrational and electronic spectra are in + good agreement with measured ones and help to assign the experimental + signals arising from photoexcitation of flavins. In particular, upon + photoexcitation a loss of double bond character in the polar region of + the ring system is observed which leads to vibronic fine structure in + the electronic spectra. Besides vibronic effects, solvent effects are + important for understanding the photophysics of flavins in solution + quantitatively.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Saalfrank, P (Reprint Author), Univ Potsdam, Inst Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany. {[}Klaumuenzer, Bastian; Kroener, Dominik; Saalfrank, Peter] Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany.}}, + Author = {Klaumuenzer, Bastian and Kroener, Dominik and Saalfrank, Peter}, + Author-Email = {{petsaal@uni-potsdam.de}}, + Date-Added = {2011-03-09 14:10:08 +0100}, + Date-Modified = {2011-03-09 15:49:49 +0100}, + Doc-Delivery-Number = {{639GU}}, + Doi = {{10.1021/jp100642c}}, + Funding-Acknowledgement = {{Deutsche Forschungsgemeinschaft }}, + Funding-Text = {{We thank Luis Lustres (Berlin), for supplying the Raman spectrum of RE in DMSO, Bernhard Dick (Regensburg), for sharing results prior to publication, and Tatjana Domratcheva (Heidelberg) and Jan Gotze (Potsdam) for stimulating discussions. We gratefully acknowledge financial support from the Cluster of Excellence 304 ``Unifying Concepts in Catalysis{''} coordinated by the Technical University Berlin and funded by the Deutsche Forschungsgemeinschaft.}}, + Issn = {{1520-6106}}, + Journal = {J. Phys. Chem. B}, + Journal-Iso = {{J. Phys. Chem. B}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL CALCULATIONS; FRANCK-CONDON PRINCIPLE; CHLAMYDOMONAS-REINHARDTII; EXCITED-STATES; ABSORPTION-SPECTRA; AQUEOUS-SOLUTION; DOMAIN; FLAVINS; LOV; SPECTROSCOPY}}, + Language = {{English}}, + Month = {{AUG 26}}, + Number = {{33}}, + Number-Of-Cited-References = {{30}}, + Pages = {{10826-10834}}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{0}}, + Title = {{(TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution}}, + Type = {{Article}}, + Unique-Id = {{ISI:000280962100017}}, + Volume = {{114}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp100642c%7D}} + +@article{Imp09b, + Abstract = {{A simple vibronic model aimed at investigating the interplay between + bright excitonic states and dark charge-transfer (CT) states in stacked + adenine (Ade) nucleobases is presented. Two orbitals (the HOMO and the + LUMO) for each Ade site have been included in the electronic + Hamiltonian, whose parameters have been fitted to reproduce the main + features of the absorption spectra of two stacked 9-methyladenine + (9Me-A) molecules, computed in aqueous solution at the PCM/TD-PBEO + level. Three modes for each adenine unit have been included in the + Hamiltonian, to describe the main structural changes among the + different excited state minima of the adenine stacked dimer, as + described at the TD-DFT level. The developed vibronic Hamiltonian (four + electronic states and six nuclear coordinates) has been adopted to + perform quantum dynamical calculations of a photoexcited Ade stacked + dimer, utilizing the multiconfigurational time-dependent Hartree + method. The obtained results indicate that the transfer between the + bright excitonic state and the CT state is fast and effective.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Lami, A (Reprint Author), IPCF CNR, Area Ric, Via G Moruzzi 1, I-56124 Pisa, Italy. {[}Santoro, Fabrizio; Lami, Alessandro] IPCF CNR, Area Ric, I-56124 Pisa, Italy. {[}Improta, Roberto] Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. {[}Improta, Roberto] Univ Naples Federico 2, INSTM, I-80126 Naples, Italy. {[}Improta, Roberto] CNR, Ist Biostruct \& Bioimmagini, I-80134 Naples, Italy. {[}Barone, Vincenzo] Scuola Normale Super Pisa, I-56126 Pisa, Italy.}}, + Author = {Improta, Roberto and Santoro, Fabrizio and Barone, Vincenzo and Lami, Alessandro}, + Author-Email = {{lami@ipcf.cnr.it}}, + Date-Added = {2011-03-09 14:08:18 +0100}, + Date-Modified = {2013-01-15 15:44:42 +0000}, + Doc-Delivery-Number = {{539OF}}, + Doi = {{10.1021/jp906278t}}, + Issn = {{1089-5639}}, + Journal = {J. Phys. Chem. A}, + Journal-Iso = {{J. Phys. Chem. A}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; DNA DOUBLE HELICES; A-T DNA; AQUEOUS-SOLUTION; LARGE MOLECULES; GAS-PHASE; THYMINE DIMERIZATION; FLUORESCENCE-SPECTRA; BASE STACKING; PBE0 MODEL}}, + Language = {{English}}, + Month = {{DEC 31}}, + Number = {52}, + Number-Of-Cited-References = {{58}}, + Pages = {15346--15354}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{5}}, + Title = {{Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case}}, + Type = {{Article}}, + Unique-Id = {{ISI:000273263700142}}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp906278t%7D}} + +@article{Imp07b, + Abstract = {{A state specific (SS) model for the inclusion of solvent effects in + time dependent density functional theory (TD-DFT) computations of + emission energies has been developed and coded in the framework of the + so called polarizable continuum model (PCM). The new model allows for a + rigorous and effective treatment of dynamical solvent effects in the + computation of fluorescence and phosphorescence spectra in solution, + and it can be used for studying different relaxation time regimes. SS + and conventional linear response (LR) models have been compared by + computing the emission energies for different benchmark systems + (formaldehyde in water and three coumarin derivatives in ethanol). + Special attention is given to the influence of dynamical solvation + effects on LR geometry optimizations in solution. The results on + formaldehyde point out the complementarity of LR and SS approaches and + the advantages of the latter model especially for polar solvents and/or + weak transitions. The computed emission energies for coumarin + derivatives are very close to their experimental counterparts, pointing + out the importance of a proper treatment of nonequilibrium solvent + effects on both the excited and the ground state energies. The + availability of SS-PCM/TD-DFT models for the study of absorption and + emission processes allows for a consistent treatment of a number of + different spectroscopic properties in solution. (c) 2007 American + Institute of Physics.}}, + Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}}, + Affiliation = {{Improta, R (Reprint Author), Univ Naples Federico 2, Dipartimento Chim, Complesso Monte S Angelo,Via Cintia, I-80126 Naples, Italy. Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. CNR, Ist Biostrutture \& Bioimmagini, I-80134 Naples, Italy. Gaussian Inc, Wallingford, CT 06492 USA.}}, + Article-Number = {{074504}}, + Author = {Improta, Roberto and Scalmani, Giovanni and Frisch, Michael J. and Barone, Vincenzo}, + Author-Email = {{robimp@unina.it}}, + Date-Added = {2011-03-09 14:06:38 +0100}, + Date-Modified = {2014-05-05 16:16:10 +0000}, + Doc-Delivery-Number = {{202MH}}, + Doi = {{10.1063/1.2757168}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Journal-Iso = {{J. Chem. Phys.}}, + Keywords-Plus = {{ELECTRONIC EXCITATION-ENERGIES; LINEAR-RESPONSE METHODS; SOLVATION MODELS; AQUEOUS-SOLUTION; LARGE MOLECULES; ABSORPTION-SPECTRA; VIBRONIC STRUCTURE; CAR-PARRINELLO; EXCITED-STATES; PBE0 MODEL}}, + Language = {{English}}, + Month = {{AUG 21}}, + Number-Of-Cited-References = {{58}}, + Pages = {074504}, + Publisher = {{AMER INST PHYSICS}}, + Subject-Category = {{Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{16}}, + Title = {{Toward Effective and Reliable Fluorescence Energies in Solution by a New State Specific Polarizable Continuum Model Time Dependent Density Functional Theory Approach}}, + Type = {{Article}}, + Unique-Id = {{ISI:000248905300018}}, + Volume = {{127}}, + Year = {{2007}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2757168%7D}} + +@article{Fai10, + Abstract = {{Existing views on the deprotonation and complexation of + 1-amino-4-hydroxyanthraquinone are wrong. This compound, its anions, + and complexes with metals are not individual substances, but they form + a dynamic equilibrium mixture of keto-enol (keto-oxide) and amino-imine + tautomers. Different samples of the same compound differ by the + tautomeric composition, the respective information is contained in + their electron absorption spectra. In weak alkaline solutions the + deprotonation occurs exclusively at the hydroxy group. Most typical + structure of 1-amino-4-hydroxyanthraquinone anions is 1,10-quinoid, its + metal complexes have 9,10-and 1,10-quinoid structures. The ground + states of molecules are more responsible for the tautomeric + transformations than the excited states. Quantum-chemical calculations + of tautomeric anthraquinones by semiempirical PPP methods are more + reliable than modern ab initio calculations.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Peoples Friendship Univ, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.; Strashnov, P. V.] Russian Peoples Friendship Univ, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A. and Strashnov, P. V.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:33:26 +0100}, + Date-Modified = {2011-03-09 13:35:07 +0100}, + Doc-Delivery-Number = {{685TJ}}, + Doi = {{10.1134/S107036321010018X}}, + Issn = {{1070-3632}}, + Journal = {Russ. J. Gen. Chem.}, + Journal-Iso = {{Russ. J. Gen. Chem.}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; SPECTROPHOTOMETRIC DETERMINATION; ABSORPTION-SPECTRA; DIMETHYL-SULFOXIDE; AMINOANTHRAQUINONES; ANTHRAQUINONES; APPROXIMATION; SYSTEMS; INDO/S; DYES}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{10}}, + Number-Of-Cited-References = {{35}}, + Pages = {{1986-1995}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Multidisciplinary}}, + Times-Cited = {{0}}, + Title = {{Quantum-chemical and correlation study of deprotonation and complexation of 1-amino-4-hydroxyanthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284650700018}}, + Volume = {{80}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S107036321010018X%7D}} + +@article{Fai09, + Abstract = {{The compound widely known as 1,4-diamino-9,10-anthraquinone is in fact + an equilibrium mixture of 4,9-diamino-1,10-anthraquinone and tautomeric + imino forms, 10-amino-9-hydroxy-1,4-anthraquinone 1-imine and its + conformer, and 4-amino-1-hydroxy-9,10-anthraquinone 9-imine or + 4,9-dihydroxy-1,10-anthraquinone diimine. Amino-imino tautomerism and + rotational isomerism are responsible for fine structure of the + pi(l),pi{*}-absorption of the title compound.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Univ Peoples Friendship, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.] Russian Univ Peoples Friendship, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:30:19 +0100}, + Date-Modified = {2011-03-09 13:30:33 +0100}, + Doc-Delivery-Number = {{439TY}}, + Doi = {{10.1134/S1070428009030051}}, + Issn = {{1070-4280}}, + Journal = {Russ. J. Org. Chem.}, + Journal-Iso = {{Russ. J. Organ. Chem.}}, + Keywords-Plus = {{ELECTRONIC-ABSORPTION-SPECTRA; SUBSTITUTED DERIVATIVES; DYES; SOLVENTS}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{3}}, + Number-Of-Cited-References = {{32}}, + Pages = {{374-382}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Organic}}, + Times-Cited = {{1}}, + Title = {{Tautomerism of anthraquinones: VIII. Tautomerism and conformations of 1,4-diamino-9,10-anthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000265651200005}}, + Volume = {{45}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S1070428009030051%7D}} + +@article{Dah08b, + Abstract = {{Photophysical properties of 2,6-diamino-9,10-anthraquinone(2,6-DAAQ) + dye have been investigated in different solvents and solvent mixtures. + The fluorescence quantum yields, fluorescence lifetimes, radiative rate + constants, nonradiative rate constants and absorption and fluorescence + spectral characteristics show unusual deviations in the lower polarity + aprotic solvents in comparison to those in other aprotic solvents of + medium to higher polarities. The results indicate that the dye exists + in different structural forms in the lower and in the medium to higher + polarity solvents. Drawing an analogy with the results reported for + other amino-substituted dyes, it is inferred that 2,6-DAAQ dye adopts a + planar intramolecular charge transfer (ICT) structure in medium to + higher polarity solvents, where the amino lone pairs are in good + resonance with the anthraquinone pi-cloud. In the lower polarity + solvents, however, the dye is inferred to exist in a nonplanar + structure where the amino lone pairs are not in good resonance with the + anthraquinone pi-cloud. Due to these structural differences, the dye + displays significantly different photophysical behavior in the lower + polarity solvents than in the other solvents of medium to higher + polarities. Supportive evidence for the above structural changes has + been obtained from ab initio quantum chemical calculations on the + structures of the dye under different conditions. Unusual deviations in + the photophysical properties of 2,6-DAAQ dye in protic solvents in + comparison to those in aprotic solvents of similar polarities are + attributed to the intermolecular hydrogen bonding effect involving the + OH groups of the protic solvents and the quinonoid oxygens of the dye. + (c) 2007 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Pal, H (Reprint Author), Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Choudhury, S. Dutta; Mukherjee, T.; Pal, H.] Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Dahiya, P.] Bhabha Atom Res Ctr, NAA Unit, Div Analyt Chem, Bombay 400085, Maharashtra, India. {[}Maity, D. K.] Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, India.}}, + Author = {Dahiya, P. and Choudhury, S. Dutta and Maity, D. K. and Mukherjee, T. and Pal, H.}, + Author-Email = {{hpal@barc.gov.in}}, + Date-Added = {2011-03-09 11:29:54 +0100}, + Date-Modified = {2019-07-15 14:12:01 +0200}, + Doc-Delivery-Number = {{255DO}}, + Doi = {{10.1016/j.saa.2007.03.018}}, + Issn = {{1386-1425}}, + Journal = {Spectrochim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{amino-anthraquinones; photophysical properties; solvent polarity effect; structural changes}}, + Keywords-Plus = {{PHOTOPHYSICAL PROPERTIES; ELECTRON-TRANSFER; RADIATIONLESS DEACTIVATION; AROMATIC-HYDROCARBONS; ACCEPTOR SYSTEMS; SINGLET OXYGEN; FLUORESCENCE; ANTHRAQUINONES; STATE; MECHANISM}}, + Language = {{English}}, + Month = {{JAN}}, + Number = {{1}}, + Number-Of-Cited-References = {{42}}, + Pages = {{134-141}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{7}}, + Title = {{Solvent polarity induced structural changes in 2,6-diamino-9,10-anthraquinone dye}}, + Type = {{Article}}, + Unique-Id = {{ISI:000252637300023}}, + Volume = {{69}}, + Year = {{2008}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2007.03.018%7D}} + +@article{Sid09, + Abstract = {{The ground state (mu(g)) and the excited state (mu(e)) dipole moments + of three substituted anthraquinones, namely + 1-aminoanthracene-9,10-dione (AAQ), + 1-(methylamino)anthracence-9,10-dione (MAQ) and + 1,5-diaminoanthracene-9,10-dione (DAQ) were estimated in various + solvents. The dipole moments (mu(g) and mu(g)) were estimated from + Lippert, Bakhshiev, Kawski-Chamma-Viallet, McRae and Suppan equations + by using the variation of Stokes shift with the solvent dielectric + constant and refractive index. The excited state dipole moments were + also calculated by using the variation of Stokes shift with microscopic + solvent polarity parameter (E-T(N)). It was observed that dipole moment + values of excited states (mu(e)) were higher than corresponding ground + state values (mu(g)), indicating a substantial redistribution of the + pi-electron densities in a more polar excited state for all the + molecules investigated. (c) 2008 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Hanagodimath, SM (Reprint Author), Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India. {[}Siddlingeshwar, B.; Hanagodimath, S. M.] Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India.}}, + Author = {Siddlingeshwar, B. and Hanagodimath, S. M.}, + Author-Email = {{smhmath@rediffmail.com}}, + Date-Added = {2011-03-09 11:28:37 +0100}, + Date-Modified = {2011-03-09 11:28:49 +0100}, + Doc-Delivery-Number = {{409TM}}, + Doi = {{10.1016/j.saa.2008.10.020}}, + Issn = {{1386-1425}}, + Journal = {SpectroChim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{Ground- and excited-state dipole moments; Solvatochromic method; Stokes shift; Aminoanthraquinones}}, + Keywords-Plus = {{SOLVENT POLARITY PARAMETER; DIPOLMOMENTEN ANGEREGTER MOLEKULE; FLUORESCENCE-SPECTRA; LASER-DYES; 1-AMINO-9,10-ANTHRAQUINONE DYE; PHOTOPHYSICAL PROPERTIES; ELECTRONIC ABSORPTION; COUMARIN DYES; STEADY-STATE; SHIFTS}}, + Language = {{English}}, + Month = {{APR}}, + Number = {{3}}, + Number-Of-Cited-References = {{61}}, + Pages = {{490-495}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{6}}, + Title = {{Estimation of first excited singlet-state dipole moments of aminoanthraquinones by solvatochromic method}}, + Type = {{Article}}, + Unique-Id = {{ISI:000263528700007}}, + Volume = {{72}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2008.10.020%7D}} + +@article{Jun10, + Abstract = {{Based on azo group and anthraquinone moiety, new black matrix pigment + materials AAQ and DAAQ were synthesized for the first time through + Suzuki C-N coupling. As a result of verifying UV-visible absorption + spectra of the synthesized materials, DAAQ was found to absorb the + entire visible region in 400800nm in solution state with high + extinction coefficient of 8.1x103L/cm center dot mol. Realization of + black color using a single material is expected to be useful for black + matrix application. Also in film state made through spin coating, both + AAQ and DAAQ absorbed the entire visible region.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Park, J (Reprint Author), Catholic Univ Korea, Dept Chem, Display Res Ctr, 43-1 Yeokgok, Wonmi 420743, Bucheon, South Korea. {[}Jung, Jiyun; Park, Youngil; Park, Jongwook] Catholic Univ Korea, Dept Chem, Display Res Ctr, Wonmi 420743, Bucheon, South Korea. {[}Jaung, Jae-Yun] Hanyang Univ, Dept Fiber \& Polymer Engn, Seoul 133791, South Korea.}}, + Author = {Jung, Jiyun and Park, Youngil and Jaung, Jae-Yun and Park, Jongwook}, + Author-Email = {{hahapark@catholic.ac.kr}}, + Date-Added = {2011-03-08 16:14:43 +0100}, + Date-Modified = {2011-03-08 16:14:54 +0100}, + Doc-Delivery-Number = {{680JM}}, + Doi = {{10.1080/15421406.2010.495684}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy (MKE), Republic of Korea ; Korea government {[}M2009A010800007]}}, + Funding-Text = {{This research was supported by a grant (Catholic Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This study was supported by a grant (Hanyang Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (No. M2009A010800007). This study was supported by a grant from the Strategy Project funded by the Ministry of Knowledge Economy (MKE), Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; azo group; black matrix; LCD}}, + Keywords-Plus = {{DYES}}, + Language = {{English}}, + Number-Of-Cited-References = {{14}}, + Pages = {{88-94}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Synthesis of New Single Black Pigments Based on Azo and Anthraquinone Moieties for LCD Black Matrix}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284228200011}}, + Volume = {{529}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.495684%7D}} + +@article{Sez10, + Abstract = {{The tetra substituted metallophthalocyanines 2 and 3, soluble in common + organic solvents, bearing four + 2-(9,10-dioxo-9,10-dihydro-anthracen-2-yl-methyl)-malonic acid diethyl + ester functionalities were synthesized from the corresponding + phthalodinitrile 1 and divalent metal salts at 170 C in fused state. + Reaction of with manganese (2+) acetate in n-pentanol led to the + manganese (3+) phthalocyanine 4. Furthermore, the unsymmetrical copper + phthalocyanine 5 containing one + 2-(9,10-dioxo-9,10-dihydroanthracen-2-yl-methyl)-malonic acid diethyl + ester moiety was synthesized using a statistical approach. The new + compounds were characterized by elemental analysis together with FT-IR, + H-1-NMR, C-13-NMR, and UV-vis spectroscopy and via mass spectrometric + analysis. The electrochemical, in situ spectroelectrochemical, and in + situ electrocolorimetric measurements represent that while MPcs give + common ring-based and/or metal-based electron transfer processes, these + processes were considerably affected with the redox processes of the AQ + units attached to the phthalocyanine ring. At the same time attachments + of the AQ units to the phthalocyanine rings improve the reversibility + of the AQ units due to the electron donor-acceptor interaction between + the AQ units and phthalocyanine ring. The AQ units also alter the color + states of the phthalocyanines. (C) 2010 Elsevier B.V. All rights + reserved.}}, + Address = {{PO BOX 564, 1001 LAUSANNE, SWITZERLAND}}, + Affiliation = {{Sener, MK (Reprint Author), Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Sezer, Burcu; Sener, M. Kasim; Erdogmus, Ali; Avciata, Ulvi] Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Koca, Atif] Marmara Univ, Dept Chem Engn, TR-34722 Istanbul, Turkey.}}, + Author = {Sezer, Burcu and Sener, M. Kasim and Koca, Atif and Erdogmus, Ali and Avciata, Ulvi}, + Author-Email = {{mkasimsener@gmail.com}}, + Date-Added = {2011-03-08 16:14:29 +0100}, + Date-Modified = {2011-03-08 16:14:37 +0100}, + Doc-Delivery-Number = {{673RY}}, + Doi = {{10.1016/j.synthmet.2010.08.002}}, + Funding-Acknowledgement = {{Yildiz Technical University {[}2010-01-02-KAP01]}}, + Funding-Text = {{This work was supported by the Research Fund of the Yildiz Technical University (Project Number: 2010-01-02-KAP01).}}, + Issn = {{0379-6779}}, + Journal = {Synth. Met.}, + Journal-Iso = {{Synth. Met.}}, + Keywords = {{Phthalocyanine-anthraquinone hybrids; Electrochemistry; Unsymmetrical phthalocyanines; Spectroelectrochemistry}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{50}}, + Pages = {{2155-2166}}, + Publisher = {{ELSEVIER SCIENCE SA}}, + Subject-Category = {{Materials Science, Multidisciplinary; Physics, Condensed Matter; Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Synthesis, electrochemistry, spectroelectrochemistry and electrocolorimetry of phthalocyanine-anthraquinone hybrids}}, + Type = {{Article}}, + Unique-Id = {{ISI:000283681900018}}, + Volume = {{160}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.synthmet.2010.08.002%7D}} + +@article{Yoo10, + Abstract = {{The color properties of liquid-crystal displays are usually classified + on the basis of color representations, contrast ratios, and brightness, + which primarily depend on the properties of pigments. Among these + classifications, the contrast ratio can be improved by minimizing the + light scattering of the pigment particles, which is directly related to + the degree of dispersion. Therefore, synergists are usually applied to + increase the contrast ratio by augmenting the efficiency of the + dispersion. In this study, synergists containing anthraquinone as a + backbone were synthesized and then their performance in improving the + contrast ratio was examined.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Yoon, C (Reprint Author), Sejong Univ, Dept Chem, 98 Gunja Dong, Seoul 143747, South Korea. {[}Yoon, Chun] Sejong Univ, Dept Chem, Seoul 143747, South Korea. {[}Choi, Jae-Hong] Kyungpook Natl Univ, Dept Text Syst Engn, Taegu, South Korea. {[}Kim, Jae Pil] Seoul Natl Univ, Dept Mat Sci \& Engn, Seoul, South Korea.}}, + Author = {Yoon, Chun and Choi, Jae-Hong and Kim, Jae Pil}, + Author-Email = {{chuny@sejong.ac.kr}}, + Date-Added = {2011-03-08 16:12:45 +0100}, + Date-Modified = {2011-03-08 16:14:17 +0100}, + Doc-Delivery-Number = {{695DC}}, + Doi = {{10.1080/15421406.2010.526459}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy, Republic of Korea }}, + Funding-Text = {{This study was supported by a grant from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy, Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; contrast ratio; liquid-crystal display; pigment; synergist}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{12}}, + Pages = {{102-112}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Improving the Contrast Ratio of Red Pixels in Liquid-Crystal Displays by Synthesizing Synergists from an Anthraquinone Colorant}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285349800010}}, + Volume = {{533}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.526459%7D}} + +@article{Zha11, + Abstract = {{Reported previously by our group, one-pot cycloaddition using + naphthoquinone, sodium azide and alkyl halides can lead to the + formation of both 1-alkyl-1H- and + 2-alkyl-2H-naphtho{[}2,3-d]triazole-4,9-diones. Herein, the effect of + leaving group and additive in dictating the selectivity between the + formation of 1-alkyl-1H- and 2-alkyl-2H-naphtho{[}2,3-d] + triazole-4,9-diones has been further investigated. In the process of + investigating the factors that control the selectivity and the + biological activity associated with these two compounds, a novel class + of antibacterial cationic anthraquinone analogs has been developed. + Although these compounds are structurally similar, different + antibacterial profiles are noted. One lead compound, 4e manifests high + potency (MIC < 1 mu g/mL) and selectivity against Gram positive (G+) + pathogens including methicillin-resistant Staphylococcus aureus (MRSA) + while exerting only modest activity against Gram negative (G-) + bacteria. Other lead compounds (4f and 4g) exhibit broad antibacterial + activity including MRSA and vancomycin-resistant Enterococcus faecalis + (VRE) that is comparable to other commercially available cationic + antiseptic chemicals. This unique difference in antibacterial profile + may pave the way for the development of new therapeutic agents. (C) + 2010 Elsevier Ltd. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Chang, CWT (Reprint Author), Utah State Univ, Dept Chem \& Biochem, 0300 Old Main Hill, Logan, UT 84322 USA. {[}Zhang, Jianjun; Redman, Nathan; Litke, Anthony Phillip; Chan, Ka Yee; Chang, Cheng-Wei Tom] Utah State Univ, Dept Chem \& Biochem, Logan, UT 84322 USA. {[}Zeng, Jia; Zhan, Jixun] Utah State Univ, Dept Biol Engn, Logan, UT 84322 USA.}}, + Author = {Zhang, Jianjun and Redman, Nathan and Litke, Anthony Phillip and Zeng, Jia and Zhan, Jixun and Chan, Ka Yee and Chang, Cheng-Wei Tom}, + Author-Email = {{tom.chang@usu.edu}}, + Date-Added = {2011-03-08 16:05:32 +0100}, + Date-Modified = {2011-03-08 16:05:52 +0100}, + Doc-Delivery-Number = {{700GA}}, + Doi = {{10.1016/j.bmc.2010.11.001}}, + Funding-Acknowledgement = {{Department of Chemistry and Biochemistry, Utah State University }}, + Funding-Text = {{We acknowledge the support from Department of Chemistry and Biochemistry, Utah State University.}}, + Issn = {{0968-0896}}, + Journal = {Bioorg. Med Chem.}, + Journal-Iso = {{Bioorg. Med. Chem.}}, + Keywords = {{Antibacterials; Antibiotics; Anthraquinone derivatives}}, + Keywords-Plus = {{QUATERNARY AMMONIUM-COMPOUNDS; LEAVING GROUP ABILITY; CLOSTRIDIUM-DIFFICILE; STAPHYLOCOCCUS-AUREUS; DERIVATIVES; RESISTANCE; INHIBITORS; AGENTS; NAPHTHAZARINS; DAUNORUBICIN}}, + Language = {{English}}, + Month = {{JAN 1}}, + Number = {{1}}, + Number-Of-Cited-References = {{33}}, + Pages = {{498-503}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Biochemistry \& Molecular Biology; Chemistry, Medicinal; Chemistry, Organic}}, + Times-Cited = {{0}}, + Title = {{Synthesis and antibacterial activity study of a novel class of cationic anthraquinone analogs}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285724800050}}, + Volume = {{19}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.bmc.2010.11.001%7D}} + +@article{Wer11, + Abstract = {{Non-lethal alternatives are needed to manage bird damage to + confectionery and oilseed sunflower crops (Helianthus annuus). + Ring-necked pheasants (Phasianus colchicus) can cause localized damage + to newly planted sunflower, and blackbirds (Icterids) damage ripening + sunflower annually in the United States of America. We conducted seed + germination experiments, a repellent efficacy study with ring-necked + pheasants and Avipel (R) repellent (a.i. 50\% 9,10-anthraquinone), and + laboratory and field efficacy studies with common grackles (Quiscalus + quiscula) and Avipel (R)-treated confectionery sunflower. Compared to + the germination of seeds not treated with anthraquinone, we observed no + negative effects of up to 12,223 ppm, 14,104 ppm, and 11,569 ppm + anthraquinone seed treatments for germination of confectionery + sunflower, oilseed sunflower, and canola seeds, respectively. Pheasants + avoided emergent sunflower seedlings (12 days post-planting) from + 15,800 ppm anthraquinone seed treatments during a caged preference test + (P = 0.045). We observed a positive concentration-response relationship + (P = 0.001) and predicted a threshold concentration (i.e., 80\% + repellency) of 9200 ppm anthraquinone for common grackles offered + Avipel (R)-treated confectionery sunflower seeds. Grackles also + reliably discriminated between untreated sunflower and seeds treated + with 1300 ppm anthraquinone in captivity (P < 0.001). During our field + efficacy study for ripening confectionery sunflower, we observed 18\% + damage among anthraquinone-treated enclosures and 64\% damage among + untreated enclosures populated with common grackles (P < 0.001). + Harvested seed mass averaged 2.54 kg (dry weight) among treated + enclosures and 1.24 kg among untreated enclosures (P < 0.001). Our + laboratory and field efficacy data provide a reliable basis for + planning future field applications of anthraquinone-based repellents + for protection of sunflower crops. Supplemental field efficacy studies + are necessary for development of an effective avian repellent and + management of avian depredation of ripening agricultural crops, + including oilseed sunflower. Published by Elsevier B.V.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Werner, SJ (Reprint Author), Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, 4101 LaPorte Ave, Ft Collins, CO 80521 USA. {[}Werner, Scott J.; Carlson, James C.; Pettit, Susan E.; Tupper, Shelagh K.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Ft Collins, CO 80521 USA. {[}Linz, George M.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Bismarck, ND 58501 USA. {[}Santer, Michele M.] Arkion Life Sci, New Castle, DE 19720 USA.}}, + Author = {Werner, Scott J. and Linz, George M. and Carlson, James C. and Pettit, Susan E. and Tupper, Shelagh K. and Santer, Michele M.}, + Author-Email = {{Scott.J.Werner@aphis.usda.gov}}, + Date-Added = {2011-03-08 16:02:59 +0100}, + Date-Modified = {2011-03-08 16:03:41 +0100}, + Doc-Delivery-Number = {{717QX}}, + Doi = {{10.1016/j.applanim.2010.11.010}}, + Funding-Acknowledgement = {{National Sunflower Association (Mandan, ND, USA) ; North Dakota Oilseed Council (Mandan, ND, USA) }}, + Funding-Text = {{This research was supported by the National Sunflower Association (Mandan, ND, USA). Our field efficacy study was partially funded by the North Dakota Oilseed Council (Mandan, ND, USA). Our germination and feeding experiments were conducted with Avipel (R) repellent (Arkion (R) Life Sciences, New Castle, DE, USA). Corporate collaborations do not imply endorsement by the United States Department of Agriculture. We appreciate the National Wildlife Research Center animal care staff that provided daily care of all birds throughout quarantine and holding for our repellent efficacy studies. We thank M. Klosterman, A. Slowik, and M. Strassburg for their dedicated assistance as we established our 2009 sunflower field enclosures. We also thank S.B. Canavelli, D.A. Goldade, B.A. Kimball, LA, Orduna, E.N. Rodriguez, and M.E. Tobin for constructive feedback from their review of our manuscript.}}, + Issn = {{0168-1591}}, + Journal = {Appl. Anim. Behav. Sci.}, + Journal-Iso = {{Appl. Anim. Behav. Sci.}}, + Keywords = {{Chemical repellent; Confectionery sunflower; Helianthus annuus; Oilseed sunflower; Phasianus colchicus; Quiscalus quiscula}}, + Keywords-Plus = {{REDUCE BLACKBIRD DAMAGE; NEWLY PLANTED RICE; REGISTERED PESTICIDES; CAFFEINE}}, + Language = {{English}}, + Month = {{JAN 31}}, + Number = {{2-4}}, + Number-Of-Cited-References = {{26}}, + Pages = {{162-169}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Agriculture, Dairy \& Animal Science; Behavioral Sciences; Veterinary Sciences}}, + Times-Cited = {{0}}, + Title = {{Anthraquinone-based bird repellent for sunflower crops}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287063600013}}, + Volume = {{129}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.applanim.2010.11.010%7D}} + +@article{Pal11, + Abstract = {{The electrochemical copolymerization of aniline (ANI) with + 1-amino-9,10-anthraquinone (1-AAQ) was carried out in 4 M sulfuric acid + by potential cycling in the potential range of -0.1 V to 1.3 V vs. SCE. + Copolymer films were grown from different feed ratios of ANI and 1-AAQ + (0.2:0.8, 0.4:0.6, 0.5:0.5, 0.6:0.4, 0.8:0.2) on a glassy carbon + electrode (GCE). Studies on the effect of scan rate on the conductivity + of the copolymer film confirmed the formation of a stable conducting + copolymer film. The FTIR spectrum recorded for the copolymer film + provides concrete evidence of copolymer formation, since it indicates + the presence of quinone units in the copolymer backbone. XRD data + (particle size: 47 nm) and SEM (grain size: 100 nm) micrographs provide + a clear picture of the nano-sized polymeric particles formed. It is + envisaged that the newly reported copolymer could be a useful material + for performing the catalytic reduction of oxygen in an acidic medium-a + useful process for fuel cell applications.}}, + Address = {{VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}}, + Affiliation = {{Manisankar, P (Reprint Author), Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India. {[}Palaniappan, Subramanian; Manisankar, Paramasivam] Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India.}}, + Author = {Palaniappan, Subramanian and Manisankar, Paramasivam}, + Author-Email = {{pms11@rediffmail.com}}, + Date-Added = {2011-03-08 16:00:25 +0100}, + Date-Modified = {2011-03-08 16:00:38 +0100}, + Doc-Delivery-Number = {{723KW}}, + Doi = {{10.1007/s10965-010-9420-6}}, + Funding-Acknowledgement = {{CSIR, New Delhi ; University Grants Commission, New Delhi, India }}, + Funding-Text = {{One of the authors, SP.Palaniappan, would like to thank CSIR, New Delhi for providing a Senior Research Fellowship (vide CSIR letter no. 9/688(011)/9-EMR-I dt. 23.04.2009), and P. Manisankar would like to place on record his sincere thanks to the University Grants Commission, New Delhi, India, for the financial support extended to the Department of Industrial Chemistry through the SAP scheme.}}, + Issn = {{1022-9760}}, + Journal = {J. Polym. Res.}, + Journal-Iso = {{J. Polym. Res.}}, + Keywords = {{1-Amino-9,10-anthraquinone; Electropolymerization; Cyclic voltammetry; X-ray diffraction; Copolymer}}, + Keywords-Plus = {{O-TOLUIDINE; DECAVANADIUM COMPLEX; POLYANILINE BLENDS; OXYGEN REDUCTION; CHARGE-TRANSFER; ANILINE; POLYMERS; ACID; FILMS; ELECTROPOLYMERIZATION}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{2}}, + Number-Of-Cited-References = {{50}}, + Pages = {{311-317}}, + Publisher = {{SPRINGER}}, + Subject-Category = {{Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Electrochemical synthesis and characterization of poly(aniline-co-1-amino-9,10-anthraquinone), a nanosized conducting copolymer}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287506400019}}, + Volume = {{18}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10965-010-9420-6%7D}} + +@article{Iwa11, + Abstract = {{Attractive correlations among molecular structures, solubilities in + fluorinated media, thermal properties and absorption spectra of several + anthraquinone dichroic dyes with phenylthio and/or anilino groups were + investigated. These dyes are classifiable into three types from the + viewpoint of correlations between thermal properties and solubilities. + The first group consists of hardly soluble anthraquinone dyes with the + same phenylthio groups at positions 1 and 5. They have large enthalpy + of fusions (94-127 kg/kJ) which induce strong interactions among dye + molecules. The second group consists of dyes with two different + phenylthio groups at positions 1 and 5. They have smaller enthalpy of + fusions (around 60 kg/kJ) and can be solved in the cases of some + combinations of phenylthio groups. The third group consists of dyes + with two different phenylthio groups and one of them has a + trifluoromethyl group at a meta position. They have very low enthalpy + of fusions (2.8-22.8 kg/kJ) and their solubilities are very large even + at low temperatures. The difference between the solubility in + fluorinated liquid crystals and in fluorinated solvents suggests that + dyes in liquid crystal phase have specific solvation forms that are + different from those in isotropic phase.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Iwanaga, H (Reprint Author), Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan. {[}Iwanaga, Hiroki; Aiga, Fumihiko] Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan.}}, + Author = {Iwanaga, Hiroki and Aiga, Fumihiko}, + Author-Email = {{hiroki.iwanaga@toshiba.co.jp}}, + Date-Added = {2011-03-08 15:57:41 +0100}, + Date-Modified = {2011-03-08 15:59:17 +0100}, + Doc-Delivery-Number = {{722BT}}, + Doi = {{10.1080/02678292.2010.531149}}, + Issn = {{0267-8292}}, + Journal = {Liq. Cryst.}, + Journal-Iso = {{Liq. Cryst.}}, + Keywords = {{dichroic dye; anthraquinone dye; solubility; thermal property}}, + Keywords-Plus = {{LIQUID-CRYSTAL DISPLAYS; ORDER PARAMETERS; HOST; MIXTURES}}, + Language = {{English}}, + Number = {{2}}, + Number-Of-Cited-References = {{22}}, + Pages = {{135-148}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {Correlations among molecular structures, solubilities in fluorinated media, thermal properties and absorption spectra of anthraquinone dichroic dyes with phenylthio and/or anilino groups}, + Type = {{Article}}, + Unique-Id = {{ISI:000287405700002}}, + Volume = {{38}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/02678292.2010.531149%7D}} + +@book{Hun03, + Address = {Weinheim}, + Author = {Hunger, K.}, + Date-Added = {2011-03-08 10:08:00 +0100}, + Date-Modified = {2011-11-02 14:19:54 +0100}, + Publisher = {Wiley-VCH}, + Title = {Industrial Dyes}, + Year = {2003}} + +@article{Mar07, + Author = {Mardyukov, A. and Sanchez-Garcian E. and Rodziewicz, P. and Doltsinis, N. L. and Sander, W.}, + Date-Added = {2011-03-01 15:31:29 +0100}, + Date-Modified = {2011-03-09 15:48:28 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {10552--10561}, + Title = {Formamide Dimers: A Computational and Matrix Isolation Study}, + Volume = {111}, + Year = {2007}} + +@article{Rod07, + Author = {Rodziewicz, P. and Doltsinis, N. L.}, + Date-Added = {2011-03-01 15:28:40 +0100}, + Date-Modified = {2016-10-08 17:31:34 +0000}, + Journal = {ChemPhysChem}, + Pages = {1959-1968}, + Title = {Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral-- Zwitterion Equilibrium of Phenylalanine}, + Volume = 8, + Year = 2007} + +@article{Bae10, + Author = {Baer, M. and Marx, D. and Mathias, G.}, + Date-Added = {2011-03-01 15:09:59 +0100}, + Date-Modified = {2011-03-01 15:11:01 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {7346--7349}, + Title = {Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations}, + Volume = {49}, + Year = {2010}} + +@article{Sun10, + Author = {Sun, J. and Bousquet, D. and Forbert, H. and Marx, D.}, + Date-Added = {2011-03-01 14:58:53 +0100}, + Date-Modified = {2011-03-09 15:49:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {114508}, + Title = {Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics}, + Volume = {133}, + Year = {2010}} + +@article{Per, + Date-Added = {2011-02-28 09:35:28 +0100}, + Date-Modified = {2011-02-28 09:35:46 +0100}} + +@article{Gue10, + Author = {Guerchais, V. and Ordonneau, L. and Le Bozec, H.}, + Date-Added = {2011-02-28 08:52:53 +0100}, + Date-Modified = {2011-02-28 08:53:36 +0100}, + Journal = {Coord. Chem. Rev.}, + Number = {21-22}, + Pages = {2533--2545}, + Title = {Recent developments in the field of metal complexes containing photochromic ligands: Modulation of linear and nonlinear optical properties}, + Volume = {254}, + Year = {2010}} + +@article{Don93, + Author = {Donkor, K. K. and Kratochvii, B.}, + Date-Added = {2011-02-17 14:03:30 +0100}, + Date-Modified = {2011-02-17 14:04:08 +0100}, + Journal = {J. Chem. Eng. Data}, + Pages = {569--570}, + Title = {Determination of Thermodynamic Aqueous Acid-Base Stability Constants for Several Benzimidazole Derivatives}, + Volume = {38}, + Year = {1993}} + +@article{Whe59, + Author = {Wheelcock, C. E.}, + Date-Added = {2011-02-14 08:08:59 +0100}, + Date-Modified = {2011-02-14 08:08:59 +0100}, + Journal = JACS, + Pages = {1348--1352}, + Volume = 81, + Year = 1959} + +@article{Dah05, + Author = {Dahiya, P. and Kumbhakar, M. and Mukherjee, T. and Pal, H.}, + Date-Added = {2011-01-28 13:03:16 +0100}, + Date-Modified = {2011-01-28 13:03:16 +0100}, + Journal = CPL, + Pages = {148--154}, + Volume = 414, + Year = 1995} + +@article{Li08, + Author = {Li, Guifeng and Glusac, Ksenija D.}, + Date-Added = {2011-01-27 15:08:23 +0100}, + Date-Modified = {2011-01-27 15:08:23 +0100}, + Journal = JPCA, + Number = {20}, + Pages = {4573--4583}, + Title = {Light-triggered proton and electron transfer in flavin cofactors}, + Volume = {112}, + Year = {2008}} + +@article{Won08, + Author = {Bryan M. Wong and Joseph G. Cordaro}, + Date-Added = {2011-01-26 14:52:46 +0100}, + Date-Modified = {2015-03-18 13:53:34 +0000}, + Doi = {10.1063/1.3025924}, + Eid = {214703}, + Journal = JCP, + Keywords = {charge exchange; coupled cluster calculations; density functional theory; dyes; excited states; HF calculations; molecular moments; oscillator strengths}, + Numpages = {8}, + Pages = {214703}, + Publisher = {AIP}, + Title = {Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study}, + Url = {http://link.aip.org/link/?JCP/129/214703/1}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/129/214703/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3025924}} + +@article{Kob03, + Author = {Kobatake, S. and Irie, M.}, + Date-Added = {2011-01-25 10:40:29 +0100}, + Date-Modified = {2011-01-25 10:40:29 +0100}, + Journal = {Tetrahedron}, + Pages = {8359--8364}, + Title = {Synthesis and Photochromic Reactivity of a Diarylethene Dimer Linked by a Phenyl Group}, + Volume = 59, + Year = 2003} + +@article{Tom04, + Author = {Tomari, A. and Yamaguchi, T. and Sakamoto, N. and Fujita, Y. and Irie, M.}, + Date-Added = {2011-01-24 08:05:43 +0100}, + Date-Modified = {2011-01-24 08:06:54 +0100}, + Journal = {Chem. 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These calculations confirmed that the trans-cisoid conformation corresponds to a minimum (no imaginary frequency) whereas the trans-transoid conformation is unstable (one imaginary frequency).}} + +@article{Hig02, + Author = {Higashiguchi, K. and Matsuda, K. and Matsuo, M. and Yamada, T. and Irie, M.}, + Date-Added = {2011-01-18 17:15:07 +0100}, + Date-Modified = {2011-01-18 17:15:07 +0100}, + Journal = JPPA, + Pages = {141--146}, + Title = {Photochromic reactivity of a dithienylethene dimer}, + Volume = {152}, + Year = 2002} + +@article{Yum07, + Author = {Yum, J.-H. and Walter, P. and Huber, S. and Rentsch, D. and Geiger, T. and Nuesch, F. and DeAngelis, F. and Gratzel, M. and Nazeeruddin, M.K.}, + Date-Added = {2011-01-17 14:21:48 +0100}, + Date-Modified = {2011-01-17 14:21:48 +0100}, + Journal = JACS, + Number = {34}, + Pages = {10320-10321}, + Title = {Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye}, + Volume = {129}, + Year = {2007}} + +@article{Tsu09b, + Author = {Tsuji, Y. and Staykov, A. and Yoshizawa, K.}, + Date-Added = {2011-01-17 14:18:09 +0100}, + Date-Modified = {2011-01-17 14:18:09 +0100}, + Journal = JPCC, + Pages = {21477--21483}, + Title = {Orbital Control of the Conductance Photoswitching in Diarylethene}, + Volume = 113, + Year = 2009} + +@article{Per09c, + Author = {Perrier, A. and Maurel, F. and Perp\`ete, E. 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M.}, + Journal = {SPIE proceedings}, + Pages = {71--81}, + Title = {Model calculations of the first hyperpolarizability per unit cell of finite and infinite polymethineimine chains}, + Volume = 2527, + Year = 1995} + +@article{Cha95b, + Author = {Champagne, B. and Mosley, D. H. and Vra\v{c}ko, M. and Andr\'e, J. M.}, + Journal = PRA, + Pages = {1039--1053}, + Title = {ELECTRON-CORRELATION EFFECTS ON THE STATIC LONGITUDINAL POLARIZABILITY OF POLYMERIC CHAINS .2. BOND-LENGTH-ALTERNATION EFFECTS}, + Volume = 52, + Year = 1995} + +@article{Cha96a, + Author = {Champagne, B. and Jacquemin, D. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {J. Phys. Chem. A}, + Pages = {3158--3165}, + Title = {Ab Initio Coupled Hartree-Fock Investigation of the Static First Hyperpolarizability of Model All-trans Polymethineimine Oligomers of Increasing Size}, + Volume = 101, + Year = {1997}} + +@article{Cha96b, + Author = {Champagne, B. and Mosley, D. H.}, + Journal = JCP, + Pages = {3592--3603}, + Title = {Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains. M{\o}ller-Plesset perturbation theory investigation of hydrogen model chains}, + Volume = 105, + Year = 1996} + +@article{Cha96c, + Author = {Champagne, B. and Mosley, D. H. and Fripiat, J. G. and Andr\'e, J. M.}, + Journal = PRB, + Pages = {2381--2389}, + Title = {Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes}, + Volume = 54, + Year = 1996} + +@article{Cha96d, + Author = {Champagne, B. and Andr\'e, J. M. and \"Ohrn, Y.}, + Journal = IJQC, + Pages = {811--821}, + Title = {Ab initio dynamic polaruzabilities of polymer 1. Hydrogen chain model}, + Volume = 57, + Year = {1996}} + +@article{Cha96e, + Author = {Champagne, B. and Mosley, D. H. Andr\'e, J. M. and Fripiat, J. G. and \"Ohrn, Y.}, + Journal = JCP, + Pages = {1166--1167}, + Title = {Comment on size consistenvy and size extensivity of linear reponse properties using electron propagator (JCP 102 8967 (1995)}, + Volume = 104, + Year = 1996} + +@article{Cha97, + Author = {Challacombe, M. and Schwegler, E.}, + Journal = JCP, + Pages = {5526--5536}, + Title = {Linear scaling computation of the Fock matrix}, + Volume = 106, + Year = 1997} + +@article{Cha97b, + Author = {Champagne, B. and Deumens, E. and \"Ohrn, Y.}, + Journal = JCP, + Pages = {5433--5444}, + Volume = 107, + Year = 1997} + +@article{Cha98, + Author = {Champagne, B. and Perp\`ete, E. and Andr\'e, J. M.}, + Journal = IJQC, + Pages = {751--761}, + Title = {Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: an ab initio tdhf oligomeric approach}, + Volume = 70, + Year = 1998} + +@article{Cha98b, + Author = {Champagne, B. and Mennucci, B. and Cossi, M. and Cammi, R. and Tomasi, J.}, + Journal = CP, + Pages = {153--163}, + Title = {An ab intio time dependent hartree-fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum approach}, + Volume = 238, + Year = 1998} + +@article{Cha98c, + Author = {Champagne, B. and Kirtman, B.}, + Journal = JCP, + Pages = {6450}, + Volume = 108, + Year = 1999} + +@article{Cha98d, + Author = {Champagne, B. and Perp\`ete, E. A. and Legrand, T. and Jacquemin, D. and Andr\'e, J. M.}, + Journal = Faraday, + Pages = {1547--1553}, + Volume = 94, + Year = 1998} + +@article{Cha98e, + Author = {Champagne, B. and Legrand, T. and Perp\`ete, E. A and Quinet, O. and Andr\'e, J. M.}, + Journal = {Coll. Czech. Chem. Comm.}, + Pages = {1295--1308}, + Volume = 63, + Year = 1998} + +@article{Cha98f, + Author = {Champagne, B. and Perp\`ete, E. A and van Gisbergen, S.J.A. and Baerends, E. J. and Snijders, J. G. and Soubra-Ghaoui, C. and Robins, K.A. and Kirtman, B.}, + Journal = JCP, + Pages = {10489--10498}, + Title = {Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains}, + Volume = 109, + Year = 1998} + +@article{Cha99a, + Author = {Champagne, B. and Kirtman, B.}, + Journal = CP, + Pages = {213--226}, + Volume = 245, + Year = 1999} + +@article{Cha99b, + Author = {Champagne, B. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {441--447}, + Title = {Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains}, + Volume = 75, + Year = 1999} + +@article{Cha00a, + Author = {Champagne, B. and Luis, J. M. and Duran, M. and Andr\'es, J.L. and Kirtman, B.}, + Journal = JCP, + Pages = {1011}, + Volume = 112, + Year = 2000} + +@article{Cha00b, + Author = {Champagne, B. and Perp\`ete, E. A. and Jacquemin, D. and van Gisbergen, S.J.A. and Baerends, E.J. and Soubra-Ghaoui, C. and Robins, K.A. and Kirtman, B.}, + Journal = JPCA, + Pages = {4755--4763}, + Title = {Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push?Pull $\pi$-Conjugated Systems}, + Volume = 104, + Year = 2000} + +@article{Cha01, + Author = {Chaban, G. M. and Gerber, R. B.}, + Journal = JCP, + Pages = {1340--1348}, + Volume = 115, + Year = 2001} + +@inbook{Cha01a, + Address = {Academic, San Diego}, + Author = {Champagne, B. and Kirtman, B.}, + Chapter = 2, + Pages = {63-126}, + Publisher = {H.S. Nalwa}, + Series = {Handbook of Advanced Electronic and Photonic Materials}, + Title = {Theoretical Aspects of Conjugated Organic Molecules and Polymers for NLO Devices}, + Volume = {9}, + Year = 2001} + +@article{Cha03, + Author = {Champagne, B. and Bishop, D. M.}, + Journal = {Adv. Chem. Phys.}, + Pages = {41--92}, + Volume = 126, + Year = 2003} + +@article{Cha04, + Author = {Chaudhari, A. and Sahu, P. K. and Lee, S. Y.}, + Journal = THEO, + Pages = {115--119}, + Volume = 683, + Year = 2004} + +@article{Cha05, + Author = {Chaudhari, A. and Lee, S. 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Cell Biol.}, + Pages = {861-866}, + Title = {Do we underestimate the importance of water in cell biology?}, + Volume = 7, + Year = 2006} + +@article{Cha08, + Author = {Chai, J. D. and Head-Gordon, M.}, + Journal = JCP, + Pages = {084106}, + Title = {Systematic Optimization of Long-Range Corrected Hybrid Density Functionals}, + Volume = 128, + Year = 2008} + +@article{Cha08b, + Author = {Chai, J. 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L.}, + Journal = IJQC, + Pages = {593--606}, + Volume = {S24}, + Year = 1990} + +@article{Fri94, + Author = {Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.}, + Date-Modified = {2011-11-02 12:02:05 +0100}, + Journal = JPC, + Pages = {11623--11627}, + Title = {Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields}, + Volume = {98}, + Year = 1994} + +@book{Fri95, + Address = {Carnegie-Mellon University, Pittsburg, PA}, + Author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Gill, P. M. W. and Johnson, B. G. and Robb, M. A. and Cheeseman, J. R. and Keith, T. and Petersson, G. A. and Montgomery, J. A. and Raghavachari, K. and Al-Laham, M. A. and Zakrzewski, V. G. and Ortiz, J. V. and Foresman, J. B. and Cioslowski, J. and Stefanov, B. B. and Nanayakkara, A. and Challacombe, M. and Peng, C. Y. and Ayala, P. Y. and Chen, W. and Wong, M. W. and Andres, J. L. and Replogle, E. 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P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT}, + Title = {Gaussian 03, \uppercase{R}evisions \uppercase{D}.02 and \uppercase{E}.01}, + Year = {2004}} + +@misc{Fri03b, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and G. Scalmani and K. N. Kudin and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and X. Li and H. P. Hratchian and J. E. Peralta and A. F. Izmaylov and E. Brothers and V. Staroverov and R. Kobayashi and J. Normand and J. C. Burant and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. 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H.}, + Journal = ACIE, + Pages = {5048--5052}, + Title = {Multiple Addressing in a Hybrid Biphotochromic System}, + Volume = 44, + Year = 2005} + +@misc{FriDV, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. 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M.}, + Journal = JCP, + Pages = {6766--6774}, + Title = {Analysis of the sign reversal of the second-order molecular polarizability of polymethineimine chains.}, + Volume = {115}, + Year = 2001} + +@article{Jac00d, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {863}, + Volume = {80}, + Year = 2000} + +@article{Jac01a, + Author = {Jacquemin, D. and Champagne, B. and Perp\`ete, E. A. and Luis, J. and Kirtman, B.}, + Journal = JPCA, + Pages = {9748--9755}, + Title = {Second-Order M{\o}ller-Plesset study of optimum chain length for total (electronic plus vibrational) $\beta$(-$\omega_s$, $\omega_1$, $\omega_2$) of a prototype push-pull polyene}, + Volume = {105}, + Year = 2001} + +@article{Jac01b, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {539--545}, + Volume = {85}, + Year = 2001} + +@misc{Jac01c, + Author = {Jacquemin, D.}, + Title = {DJPol, A CO code for evaluating the properties of stereoregular polymers.}, + Year = 2001} + +@article{Jac02a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M. and Deumens, E. and \"Ohrn, Y.}, + Journal = {J. Comput. Chem.}, + Pages = {1430--1444}, + Volume = {23}, + Year = 2002} + +@article{Jac02b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = {J. Chem. Phys.}, + Pages = {373-388}, + Volume = {118}, + Year = 2002} + +@article{Jac02c, + Author = {Jacquemin, D. and Fripiat, J. G. and Champagne, B.}, + Journal = IJQC, + Pages = {452--463}, + Volume = {89}, + Year = 2002} + +@article{Jac02d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B.}, + Journal = PCCP, + Pages = {432--440}, + Volume = {4}, + Year = 2002} + +@article{Jac02e, + Address = {Trivandrum, India}, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {Recent Research Developments in Physical Chemistry}, + Pages = {145--165}, + Publisher = {Transworld Research Network}, + Title = {Ab initio investigations of polymethineimine chains for nonlinear optics}, + Volume = {6}, + Year = 2002} + +@article{Jac03a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Macromolecules}, + Pages = {3980--3985}, + Title = {Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine}, + Volume = {36}, + Year = 2003} + +@article{Jac03b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = JCP, + Pages = {3956--3965}, + Title = {Analytic ab initio determination of the IR intensities in stereoregular polymers}, + Volume = {118}, + Year = 2003} + +@article{Jac04a, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {500--506}, + Title = {Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04b, + Author = {Jacquemin, D. and Lambert, C. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {1009--1015}, + Volume = {37}, + Year = 2004} + +@article{Jac04c, + Author = {Jacquemin, D. and Quinet, O. and Champagne, B. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {9401--9409}, + Volume = {120}, + Year = 2004} + +@article{Jac04d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {10317--10327}, + Volume = {120}, + Year = 2004} + +@article{Jac04e, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {5040--5046}, + Volume = {37}, + Year = 2004} + +@article{Jac04f, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {9260--9266}, + Title = {First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers}, + Volume = {108}, + Year = 2004} + +@article{Jac04g, + Author = {Jacquemin, D. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {4389--4396}, + Title = {Geometry, Dipole Moment, Polarizability and First Hyperpolarizability of Polymethineimine: an Assessment of Electron Correlation Contributions}, + Volume = {121}, + Year = 2004} + +@article{Jac04h, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {xxxx--xxxx}, + Volume = {xxx}, + Year = 2004} + +@article{Jac04i, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JPCA, + Pages = {9616--9624}, + Title = {An ab intio Investigation of the Structures and Properties of Polyaminoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04j, + Author = {Jacquemin, D. and Preat, J. and Charlot, M. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {1736--1743}, + Title = {Theoretical Investigation of Substituted Anthraquinone Dyes}, + Volume = {121}, + Year = 2004} + +@article{Jac04k, + Author = {Jacquemin, D. and Assfeld, X. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {13--17}, + Title = {Solvent Effects on the Geometry and First Hyperpolarizability of Polymethineimine}, + Volume = {710}, + Year = 2004} + +@misc{Jac05, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Note = {unpublished}} + +@article{Jac05a, + Author = {Jacquemin, D.}, + Journal = JCTC, + Pages = {307--314}, + Title = {Linear and NonLinear Optics Properties of Polyphosphazene/Polynitrile Copolymers}, + Volume = {1}, + Year = 2005} + +@article{Jac05b, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {226--234}, + Title = {Linear Phosphorus-Boron Chains : a Model System with Huge Electronic First Hyperpolarizability}, + Volume = {103}, + Year = 2005} + +@article{Jac05c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {376--381}, + Title = {Assessment of Recently Developed Density Functional Approaches for the Evaluation of the Bond Length Alternation in Polyacetylene}, + Volume = {405}, + Year = 2005} + +@article{Jac05d, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {429--433}, + Title = {Substitution Effects on the Visible Spectra of 1,4-diNHPh-9,10-anthraquinones}, + Volume = {405}, + Year = 2005} + +@article{Jac05f, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {254--259}, + Title = {A TD-DFT Study of the Absorption Spectra of Fast Dye Salts}, + Volume = {410}, + Year = 2005} + +@article{Jac05g, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {67--72}, + Title = {Theoretical Investigation of The Absorption Spectrum of Thioindigo Dyes}, + Volume = {731}, + Year = 2005} + +@article{Jac05h, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5734--5741}, + Title = {Second-Order M{\"o}ller-Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers}, + Volume = {109}, + Year = 2005} + +@article{Jac05i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = IJQC, + Pages = {553--563}, + Title = {NLO Response of Polymethineimine and Polymethineimine/Polyacetylene Conformers: Assessment of Electron Correlation Effects}, + Volume = {105}, + Year = 2005} + +@article{Jac05j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {6380--6386}, + Title = {Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane / Polyphosphinoborane Copolymers}, + Volume = {109}, + Year = 2005} + +@article{Jac06a, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {074104}, + Title = {Substitution and Chemical Environment Effects on the Absorption Spectrum of Indigo}, + Volume = {124}, + Year = 2006} + +@article{Jac06b, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Fontaine, M. and Perp\`ete, E. A.}, + Journal = JACS, + Pages = {2072--2083}, + Title = {Thioindigo dyes: highly accurate visible spectra with TD-DFT}, + Volume = {128}, + Year = 2006} + +@article{Jac06c, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {529--533}, + Title = {The $n \rightarrow \pi^\star$ Transition in Nitroso Compounds : a TD-DFT Study}, + Volume = {420}, + Year = 2006} + +@misc{Jac06d, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Note = {in preparation}} + +@article{Jac06e, + Author = {Perp\`ete, E. A. and Wathelet, V. and Preat, J. and Lambert, C. and Jacquemin, D.}, + Journal = JCTC, + Pages = {434--440}, + Title = {Toward a Theoretical Quantitative Estimation of the max of Anthraquinones-Based Dyes}, + Volume = {2}, + Year = 2006} + +@article{Jac06f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {272--276}, + Title = {Absorption and emission spectra in gas-phase and solution using TD-DFT: formaldehyde and benzene as case studies}, + Volume = {421}, + Year = 2006} + +@article{Jac06g, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H. and Ciofini, I. and Adamo, C. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5952--5959}, + Title = {Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers}, + Volume = {110}, + Year = 2006} + +@article{Jac06h, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {9145--9152}, + Title = {Ab Initio Investigation of the $n \rightarrow \pi^\star$ Transitions in Thiocarbonyl Dyes}, + Volume = {110}, + Year = 2006} + +@article{Jac06i, + Author = {Jacquemin, D. and Bouhy, M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {204321}, + Title = {Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes}, + Volume = {124}, + Year = 2006} + +@article{Jac06j, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = CP, + Pages = {324--332}, + Title = {Time-Dependent Density Functional Theory Determination of the Absorption Spectra of Naphthoquinones}, + Volume = {328}, + Year = 2006} + +@article{Jac06k, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {147--152}, + Title = {Ab initio Calculations of the Colour of Closed-Ring Diarylethenes: TD-DFT Estimates for Molecular Switches.}, + Volume = {429}, + Year = 2006} + +@article{Jac06l, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Assfeld, X. and Ciofini, I. and Adamo, C.}, + Journal = JCP, + Pages = {164324}, + Title = {TD-DFT investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins}, + Volume = {125}, + Year = 2006} + +@article{Jac07a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Chermette, H. and Ciofini, I. and Adamo, C.}, + Journal = CP, + Pages = {79--85}, + Title = {Comparison of Theoretical Approaches for Computing the Bond Length Alternation of Polymethineimine}, + Volume = {332}, + Year = 2007} + +@article{Jac07b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {144105}, + Title = {An Assessment of the Efficiency of Long-Range Corrected Functionals for Some Properties of Large Compounds}, + Volume = {126}, + Year = 2007} + +@article{Jac07c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Medved', M. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {191108}, + Title = {First Hyperpolarizability of Polymethineimine with Long-Range Corrected Functionals}, + Volume = {126}, + Year = 2007} + +@article{Jac07d, + Author = {Jacquemin, D. and Assfeld, X. and Preat, J. and Perp\`ete, E. A.}, + Journal = {Mol. Phys.}, + Pages = {325--331}, + Title = {Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones}, + Volume = {105}, + Year = 2007} + +@article{Jac07e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Vydrov, O. A. and Scuseria, G. E. and Adamo, C.}, + Date-Modified = {2017-05-22 14:57:20 +0000}, + Journal = JCP, + Pages = {094102}, + Title = {Assessment of Long-Range Corrected Functionals Performance for $n \rightarrow \pi^\star$ Transitions in Organic Dyes}, + Volume = {127}, + Year = 2007} + +@article{Jac07f, + Author = {Jacquemin, D. and Wathelet, V. and Preat, J. and Perp\`ete, E. A.}, + Journal = {SpectroChim. Acta A}, + Pages = {334--341}, + Title = {Ab initio tools for the accurate prediction of the visible spectra of anthraquinones}, + Volume = {67}, + Year = 2007} + +@article{Jac07g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Assfeld, X. and Scalmani, G. and Frisch, M. J. and Adamo, C.}, + Journal = CPL, + Pages = {208--212}, + Title = {The Geometries, Absorption and Fluorescence Wavelengths of Solvated Fluorescent Coumarins : a CIS and TD-DFT Comparative Study}, + Volume = {438}, + Year = 2007} + +@article{Jac07i, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {31--34}, + Title = {On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study}, + Volume = {804}, + Year = 2007} + +@article{Jac07j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = {C. R. Chimie}, + Pages = {1227--1233}, + Title = {Evaluation ab initio de la couleur de diaryl\'th\`enes pr\'esentant un pont mal\'eimide}, + Volume = {10}, + Year = 2007} + +@article{Jac08, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Date-Modified = {2018-04-23 13:19:32 +0000}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional Versus Long-Range Hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Date-Modified = {2018-04-23 13:19:29 +0000}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional Versus Long-Range Hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = TCA, + Pages = {405--410}, + Title = {On the TD-DFT UV/vis spectra accuracy: the azoalkanes}, + Volume = {120}, + Year = 2008} + +@article{Jac08d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JPCA, + Pages = {794--796}, + Title = {A fast and reliable theoretical determination of pK$^*_a$ for photoacids}, + Volume = {112}, + Year = 2008} + +@article{Jac08e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {226--229}, + Title = {Extensive TD-DFT Investigation of the First Electronic Transition in Substituted Azobenzenes}, + Volume = {465}, + Year = 2008} + +@article{Jac08f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Adamo, C.}, + Journal = THEO, + Pages = {123--127}, + Title = {Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene}, + Volume = {863}, + Year = 2008} + +@article{Jac08g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCC, + Pages = {921--925}, + Title = {Revisiting the Relationship Between the Bond Length Alternation and the First Hyperpolarizability with Range-Separated Hybrid Functionals}, + Volume = {29}, + Year = 2008} + +@article{Jac08h, + Author = {Jacquemin, D. and Lewalle, A. and Perp\`ete, E. A.}, + Date-Modified = {2011-03-11 21:17:28 +0100}, + Journal = CPL, + Pages = {91--95}, + Title = {Modelling the acidochromism of pyridylazulenes}, + Volume = {457}, + Year = 2008} + +@article{Jac09a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = ACR, + Pages = {326--334}, + Title = {Accurate Simulation of Optical Properties in Dyes}, + Volume = {42}, + Year = 2009} + +@article{Jac09b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Laurent, A. D. and Assfeld, X. and Adamo, C.}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1258--1262}, + Title = {Spectral Properties of Self-Assembled Squaraine-Tetralactam: a Theoretical Assessment}, + Volume = {11}, + Year = 2009} + +@article{Jac09c, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Adamo, C.}, + Journal = JCTC, + Pages = {2420--2435}, + Title = {Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules}, + Volume = {5}, + Year = 2009} + +@article{Jac09d, + Author = {Jacquemin, D. and Laurent, A. D. and Perp\`ete, E. A and Andr\'e, J. M.}, + Date-Modified = {2013-11-13 17:52:45 +0000}, + Journal = IJQC, + Pages = {3506--3515}, + Title = {An Ab Initio Simulation of the UV/Visible Spectra of $N$-Benzylideneaniline Dyes}, + Volume = {109}, + Year = 2009} + +@article{Jac09e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10b, + Author = {Jacquemin, D. and Michaux, C. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = CPL, + Pages = {193--197}, + Title = {Photochromic Molecular Wires: Insights from Theory}, + Volume = {488}, + Year = {2010}} + +@article{Jac10c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCTC, + Pages = {1532--1537}, + Title = {Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions}, + Volume = {6}, + Year = 2010} + +@article{Jac10d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPCC, + Pages = {9489--9497}, + Title = {Doubly Closing or not ? Theoretical Analysis for Coupled Photochomes}, + Volume = {114}, + Year = 2010} + +@article{Jac10e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = PCCP, + Pages = {7994--8000}, + Title = {TD-DFT Simulations of the Electronic Properties of Star-Shaped Photochromes}, + Volume = {12}, + Year = 2010} + +@article{Jac10f, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = CPL, + Pages = {67--71}, + Title = {Visible Spectrum of Naphthazarin Investigated Through Time-Dependent Density Functional Theory}, + Volume = {493}, + Year = 2010} + +@article{Jac10g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C. and Valero, R. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {2071--2085}, + Title = {On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies}, + Volume = {6}, + Year = 2010} + +@article{Jac10h, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {2104--2108}, + Title = {Simulation of the Properties of a Photochromic Triad}, + Volume = {1}, + Year = {2010}} + +@article{Jac10i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Date-Modified = {2011-07-07 11:15:53 +0200}, + Journal = PCCP, + Pages = {13144--13152}, + Title = {Hybrid Dithienylethene-Naphthopyran Multi-Addressable Photochromes: an Ab Initio Analysis}, + Volume = {12}, + Year = 2010} + +@article{Jac11b, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Modified = {2011-05-16 12:51:26 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {369--376}, + Title = {Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks}, + Volume = {7}, + Year = {2011}} + +@article{Jac10k, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = JPCA, + Pages = {9579--9582}, + Title = {On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights}, + Volume = {114}, + Year = 2010} + +@article{Jac10l, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A. and Adamo, C.}, + Journal = IJQC, + Pages = {2121--2129}, + Title = {Absorption Spectra of Recently-Synthesised Organic Dyes: a TD-DFT Study}, + Volume = {110}, + Year = 2010} + +@misc{Jac09x, + Note = {Jacquemin, D. \emph{et al.}, to be published.}} + +@article{Jae95, + Author = {Jaeger, R. and Lagowski, J. B. and Manners, I. and Vancso, G. J.}, + Journal = {Macromolecules}, + Pages = {539--546}, + Title = {Ab initio studies on the structuren conformation and chain flexibility of Halogenated polythyonilphosphazene}, + Volume = {28}, + Year = 1995} + +@article{Jae97, + Author = {Jaeger, R. and Vancso, G. J. and Gates, Ni. Y. and Manners, I.}, + Journal = {Macromolecules}, + Pages = {6869--6872}, + Title = {Chain flexibility and P-31 NMR spin-lattice relaxation measurements on melts of halogenated poly(thionylphosphazenes)}, + Volume = {30}, + Year = 1997} + +@article{Jae99, + Author = {Jaeger, R. and Debowski, M. and Manners, I. and Vancso, G. J.}, + Journal = {Inorg. Chem.}, + Pages = {1153--1159}, + Title = {Study of the Molecular Geometry, Electronic Structure and Thermal Stability of Phosphazene and Heterophosphazebe Rings with ab initio Molecular Orbitals Calculations}, + Volume = {38}, + Year = 1999} + +@article{Jaf58, + Author = {Jaff\'e, H. H. and Yeh, S. Y. and Gardner, R. W.}, + Date-Modified = {2016-08-28 20:26:45 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {120--126}, + Volume = {2}, + Year = 1958} + +@book{Jaf62, + Address = {New York}, + Author = {Jaff\'e, H. H. and Orchin, M.}, + Publisher = {Wiley}, + Title = {Theory and Applications of Ultraviolet Spectroscopy}, + Year = 1962} + +@article{Jaf68, + Author = {Jaff\'e, H. H. and Matrick, H.}, + Journal = {J. Org. Chem.}, + Pages = {4004--4010}, + Volume = {33}, + Year = 1968} + +@article{Jag99, + Author = {Jagielska, A. and Moszynski, R. and Piela, L.}, + Journal = JCP, + Pages = {947--954}, + Title = {Ab initio theoretical strudy of interactions in borazane molecule}, + Volume = {110}, + Year = 1999} + +@article{Jag07, + Author = {Jagoda-Cwiklik, B. and Wang, X. B. and Woo, H. K. and Yang, J? and Wang, G. J. and Zhou, M. F. and Jungwirth, P. and Wang, L. 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Mat.}, + Pages = {955--962}, + Volume = {29}, + Year = 2007} + +@article{Zhe08, + Author = {Zheng, S. and Wang, J. and Xiong, Y.}, + Journal = THEO, + Pages = {83--88}, + Volume = {869}, + Year = 2008} + +@article{Zha08b, + Author = {Zhao, Yan and Truhlar, Donald G.}, + Date-Modified = {2016-01-06 13:06:31 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {215--241}, + Title = {The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals}, + Volume = {120}, + Year = 2008} + +@article{Zha08c, + Author = {Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {1849--1868}, + Title = {Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions}, + Volume = {4}, + Year = 2008} + +@article{Zha08d, + Author = {Zhao, Y. and Truhlar, D. G.}, + Journal = JPCA, + Pages = {6794--6799}, + Title = {Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional}, + Volume = {112}, + Year = 2008} + +@article{Zha08e, + Author = {Zhao, P. and Liu, D. S. and Xie, S. J.}, + Journal = {Phys. Lett. A}, + Pages = {5811--5815}, + Title = {Ab initio investigation of the I-V characteristics of the phenoxynaphthacenequinone-based optical molecular switch}, + Volume = {372}, + Year = 2008} + +@article{Zha09, + Author = {Zhao, P. and Li, R. and Wang, H. and Jian, F. and Guo, H.}, + Journal = {SpectroChim. Acta A}, + Pages = {87--93}, + Title = {Experimental and theoretical comparative studies on two 2-pyrazoline derivatives}, + Volume = {74}, + Year = 2009} + +@article{Zha09b, + Author = {Zhao, P. and Fang, C. F. and Wang, Y. M. and Zhai, Y. X. and Liu, D. S.}, + Journal = {Phys. E.}, + Pages = {474--478}, + Title = {First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes}, + Volume = {41}, + Year = 2009} + +@article{Zha09c, + Author = {Zhang, G. P. and Sun, X. and George, T. F.}, + Journal = JPCA, + Pages = {1175--1188}, + Title = {Nonlinear Optical Response and Ultrafast Dynamics in C-60}, + Volume = {113}, + Year = 2009} + +@article{Zha10, + Author = {Zhang, L. and Chen, X. and Liu, H. and Han, L. and Cukier, R. I. and Bu, Y.}, + Journal = JPCB, + Pages = {3726--3734}, + Title = {Exploration of the Biological Micro-Surrounding Effect on the Excited States of the Size-Expanded Fluorescent Base x-Cytosine in DNA}, + Volume = {114}, + Year = 2010} + +@article{Zhe07, + Author = {Zheng, J. J. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {569--582}, + Title = {Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics}, + Volume = {3}, + Year = 2007} + +@article{Zhe09, + Author = {Zheng, J. J. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {808--821}, + Title = {The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights}, + Volume = {5}, + Year = 2009} + +@article{Zho06, + Author = {Zhou, Z. and Xiao, S. and Xu, J. and Liu, Z. and Shi, M. and Li, F. and Yi, T. and Huang, C.}, + Journal = {Org. Lett.}, + Pages = {xxxx-xxx}, + Volume = {xxx}, + Year = 2006} + +@article{Zho09a, + Author = {Zhong, Y. W. and Vila, N. and Henderson, J. C. and Abruna, H. D.}, + Journal = IC, + Pages = {991--999}, + Title = {Dithienylcyclopentenes-Containing Transition Metal Bisterpyridine Complexes Directed toward Molecular Electronic Applications}, + Volume = {48}, + Year = 2009} + +@article{Zho09b, + Author = {Zhong, Y. W. and Vila, N. and Henderson, J. C. and Abruna, H. D.}, + Journal = IC, + Pages = {7080--7085}, + Title = {Transition-Metal Tris-Bipyridines Containing Three Dithienylcyclopentenes: Synthesis, Photochromic, and Electronic Properties}, + Volume = {48}, + Year = 2009} + +@article{Zho10, + Author = {Zhong, L. and Hu, Y. J. and Xing, D. and Zou, H.}, + Journal = {Prog. Chem.}, + Pages = {1--8}, + Title = {Microsolvation Process of Biomolecules}, + Volume = {22}, + Year = 2010} + +@article{Zhu92, + Author = {Zhu, Q. and Fischer, J. E. and Zuzok, R. and Roth, S.}, + Journal = {Solid State Comm.}, + Pages = {179--183}, + Title = {CRYSTAL-STRUCTURE OF POLYACETYLENE REVISITED - AN X-RAY STUDY}, + Volume = 83, + Year = 1992} + +@article{Zhu99, + Author = {Zhu, W. and Jian, W.}, + Journal = PCCP, + Pages = {4169-4173}, + Volume = 18, + Year = 1999} + +@article{Zhu02, + Author = {Zhu, W. H. and Wu G. S. and Jiang, Y. S.}, + Journal = IJQC, + Pages = {390--400}, + Volume = 86, + Year = 2002} + +@article{Zhu06, + Author = {Zhu, Z. and Momeu, C. and Zakhartsev, M. and Schwaneberg, U.}, + Journal = {Biosensors and Bioelectronics}, + Pages = {2046--2051}, + Volume = 21, + Year = 2006} + +@article{Zic98a, + Author = {Zicovich-Wilson, C. M. and Dovesi, R.}, + Journal = IJQC, + Pages = {299--309}, + Volume = 67, + Year = 1998} + +@article{Zic98b, + Author = {Zicovich-Wilson, C. M. and Dovesi, R.}, + Journal = IJQC, + Pages = {311--320}, + Volume = 67, + Year = 1998} + +@article{Zic10, + Author = {Zicovich-Wilson, C. M. and Kirtman, B. and Civalleri, B. and Ramirez-Solis, A.}, + Doi = {10.1039/B918539A}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3289--3293}, + Title = {Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B918539A}} + +@book{Zol03, + Address = {Weinheim}, + Author = {Zollinger, H.}, + Edition = {third}, + Pages = {647}, + Publisher = {Wiley-VCH}, + Title = {Color Chemistry, Syntheses, Properties and Applications of Organic Dyes and Pigments}, + Year = {2003}} + +@inbook{Zys87, + Address = {Academic, New York}, + Author = {Zyss, J. and Chemla, D. S.}, + Pages = {23}, + Publisher = {D.S. Chemla and J. Zyss}, + Series = {Nonlinear Optical Properties of Organic Molecules and Crystals}, + Volume = {I}, + Year = 1987} + +@article{Zys98, + Author = {Zyss, J. and Brasselet, S. and Thalladi, V. R. and Desiraju, G. R.}, + Journal = JCP, + Pages = {658--669}, + Volume = 109, + Year = 1998} + +@misc{Z-cpc, + Note = {Carlo Adamo, personnal communication}} + +@misc{zz1, + Note = {These two alternations could be related to simple chemical descriptors, as demonstrated later in the paper.}} + +@misc{zz2, + Note = {These ordering are based on MP2/6-31G* results.}} + +@misc{zzz-boule-3, + Date-Modified = {2011-03-17 08:48:06 +0100}, + Note = {Of course, with this aprotic/apolar solvent, the enviornmental effects are rather limited. Gas-phase test calculations have been peformed for {\bfseries{II(oo)}} and {\bfseries{II(cc)}}. For the former, the CC distances in the gas-phase are 3.725 \AA\ instead of 3.731 \AA\ in $n$-hexane. For the TD spectra of {\bfseries{II(oo)}}, the two first important vertical transitions are 347 nm ($f$=0.08) and 302 nm ($f$=0.36) in the gas-phase but 346 nm ($f$=0.12) and 305 nm ($f$=0.54) in $n$-hexane. For the doubly-closed structure, gas-phase simulations yield 444 nm ($f$=0.26) and 360 nm ($f$=0.94) whereas PCM provides 449 nm ($f$=0.33) and 362 nm ($f$=1.23). In short, bulk solvent effects seem to principally impact on the oscillator strengths in the present case.}} + +@misc{zzz0, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). Test calculations reveal that the use of MK charges does not lead to different qualitative conclusions.}} + +@misc{pn0, + Note = {In this paper we adopt the usual sign convention for $\beta_{L}$, i.e. positive when orientated in the same direction as the dipole moment, negative otherwise.}} + +@misc{pn1, + Note = {Nevertheless, this agreement between \emph{ab initio} and semi-emperical results is probably originating from a fortuitous cancellation of different errors.}} + +@misc{pn2, + Note = {Mowever, other conformations (glide plane, coil, ...) could possibly be more stable than planar TC chains.}} + +@misc{zzz1, + Note = {The 6-31G values can be obtained as supplementary materials.}} + +@misc{zzz2, + Note = {For example, for the octamer of PC (hexamer of PSi), the MP2/6-311G(d)//HF/6-311G(d) $\beta_{L}$ is within 13\% (4\%) of the corresponding MP2/6-31G(d)//HF/6-31G(d) values.}} + +@misc{zzz3, + Note = {At this level 6-31G $\beta_{L}$ are roughly 30\% smaller than 6-31G(d) $\beta_{L}$}} + +@misc{ppb1-1, + Note = {This hydrogen removal leads to the formation three-dimensional cross-linked structure, not to conjugated systems.}} + +@misc{ppb1-2, + Note = {A geometry optimization of the PPB octamer carried out at the MP2/6-311G(d) level leads to a $\Delta r$ in very good agreement with the MP2/6-31G(d) $\Delta r$ : the difference is only 0.002 \AA. This tends to show that 6-31G(d) is a suitable basis set for studying PPB.}} + +@misc{ppb1-3, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). However we stick to Mulliken charges which present a fast convergence with chain length.}} + +@misc{ppb1-4, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{ppb1-5, + Note = {$\Delta r$ is computed as the difference between the length of the central PB bond and the length of the previous bond. For the PPB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-P(H_2)} - d_{B(H_2)-P(H_3)}$.}} + +@misc{ppb1-6, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level. For ESP charges : $\Delta q^{\mathrm{ESP}} =$ 1.44.}} + +@misc{ppb1-7, + Note = {For DHPPB, the ESP charges present a slightly oscillating pattern for long oligomers. This oscillating pattern is probably due to the small inaccuracies in the fitting procedure used to determine the ESP charges.}} + +@misc{ppb2-1, + Note = {The three structures have the following skeleton torsionnal angles (in degrees, from PH$_3$ end to BH$_3$ end), Structure 1 : 27.7, 174.4, -37.2, -172.2, 32.4 Structure 2 : -29.3, -176.1, 39.2, 178.0, 37.6 Structure 3 : 32.4, 176.6, 42.4, 178.0, 37.4. The relative energy per unit cell w.r.t. the trans-cisoid conformers are : -0.58 kcal/mol, -0.67 kcal/mol and -0.74 kcal/mol, resepctively.}} + +@misc{ppb2-2, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{ppb2-3, + Note = {The CCC and CGG- forms in Fig. 5 of Ref. \onlinecite{Sun97c}.}} + +@misc{ppb2-3b, + Note = {Different coils have been considered for the tetramer and the values reported are for the most stable structure found. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{ppb2-4, + Note = {For long chains ($N=14$ and beyond) HF/6-31G(d) calculations predict that TT and TC energies are within $\sim$ 0.1 kcal/mol per cell of each other whereas HEL is stabilized by $\sim$ 1 kcal/mol per cell.}} + +@misc{ppb2-5, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{ppb2-6, + Note = {At HF/6-31G(d) level the variations of bond lengths between $N$=8 and $N$=20 are of the order of 0.001 $\sim$ 0.004 \AA\ for TT and TC chains.}} + +@misc{ppb2-7, + Note = {Disregarding the imaginary frequency problem, one could state that the spectra of TC oligomers are quite similar to those of HEL chains.}} + +@misc{ppb3-0, + Note = {In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndio- tactic configurations.}} + +@misc{ppb3-1, + Note = {These values are based on MP2/6-311G* calculations.}} + +@misc{ppb3-2, + Note = {These minima are refered to as HTT in the following for helical-trans-transoid.}} + +@misc{ppb3-3, + Note = {The distances in between the Ph groups are close to 3.5 \AA\ and the rings are almost perfectly parallel (deviation is only $\sim$ 10 degrees) which is the frame of a typical $\pi$-$\pi$ interaction.}} + +@misc{ppb3-4, + Note = {However, as we consider dimers, this might be a chain-end effect.}} + +@misc{ppb3-5, + Note = {A striking exception is HTT(A) \emph{versus} HTT(B) of Me-PPB.}} + +@misc{ppb3-6, + Note = {Based on MP2/6-31+G*//MP2/6-31G* calculations.}} + +@misc{ppb3-7, + Note = {As shown in Table III, no iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the molecules \emph{go back} to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL(B-) could be identified.}} + +@misc{eric-1, + Note = {These optimizations have been carried out with \emph{tight} thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{eric-2, + Note = {If one removes the dimensions of the basis sets related to these small eigenvalues, the obtained results (although to be taken cautiously) are very similar to the one obtained with the 6-311G(d,p) basis set.}} + +@misc{csi-0, + Note = {For example, polyacetylene (PA), one of the most delocalizable segment, is perfectly symmetric.}} + +@misc{csi-0b, + Note = {For CT and TC : $\Delta\beta_{L}\left(N\right) = \frac{1}{2}\left[\beta_{L}\left(N\right) - \beta_{L}\left(N-2\right)\right]$}} + +@misc{csi-1, + Note = {These optimizations have been carried out with tight thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{csi-2, + Note = {One can divide the EC correlation effects on the NLO properties into two components. On the one hand, we have the \emph{direct} EC impact, i.e. the impact of EC on the property calculations. On the other hand, we have the \emph{indirect} EC impact, originating in the modifcation of the optimal geometry.}} + +@misc{csi-3, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{csi-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pmi-0, + Note = {For the octamer ($N$=8), at the MP2/6-31G(d) level, $\alpha_{\mathrm{N-C=N}}$ = 119.5 degrees whereas $\alpha_{\mathrm{C=N-N}}$ = 114.6 degrees in the bent form. For the \emph{linearized} octamer, all angles are equal (117.2 degrees at the MP2/6-31G(d) level).}} + +@misc{pmi-1, + Note = {The former was primarily used for HF and MP2, whereas we used the latter for every DFT calculations in order to take advantage of the new EDIIS algorithm.}} + +@misc{pmi-2, + Note = {Note that this value is unchanged when using the refined $\tau$-shaped VSXC functional.}} + +@misc{pmi-3, + Note = {At the MP level, the frozen-core approximation has been used throughout the paper except when noted.}} + +@misc{pmi-4, + Note = {It seems that the differences between MP2 and DFT $\Delta r$ are not coming from a calculation artefact. Indeed, (i) for $N$=8, a MP2(full)/6-31G(d) calculation provides a $\Delta r$ of 0.100 \AA, the same as the frozen-core calculation (ii) removing the \emph{linearized} constraint, i.e. optimizing bent TT PMI leads to [$N$=8, 6-31G(d)] 0.121 \AA, 0.101 \AA, 0.086 \AA\ and 0.085 \AA\ for HF, MP2, B3LYP and PBE0 $\Delta r$, respectively (iii) starting a B3LYP optimization on the optimal MP2 geometry, leads to the B3LYP value given in the Tables. Therefore, DFT geometries are probably not local minima.}} + +@misc{bn1-00, + Note = {In this work, note that the extremities of the oligomers are NH$_3$/BH$_3$.}} + +@misc{bn1-0, + Note = {In Ref. 1, the actually synthesized polymer is poly(methylaminoborane).}} + +@misc{bn1-1, + Note = {Test geometry optimizations starting with a lower symmetry go back towards D$_{2h}$}} + +@misc{bn1-2, + Note = {MP2/6-311G(2d) value. PBE0/6-31G(2d): 21.1 degrees.}} + +@misc{bn1-3, + Note = {Starting from the three modes with an imaginary frequency, two structures have been obtained. The skeleton dihedral angles (in degrees, from NH$_3$ end to BH$_3$ end) found for structure 1 (2) are 28.2, 173.3, 37.2, 161.1, -28.6 (29.7, 166.7, 54.6, -124.0, 38.8) at the PBE0/6-31G(2d) level. The relative PBE0/6-31G(2d) energy per unit cell w.r.t. the trans-cisoid conformer are : -0.43 kcal/mol and -1.04 kcal/mol, resepctively.}} + +@misc{bn1-3b, + Note = {This phenomena seems typical of the PBE0 results. The MP2/6-311G(2d) helix do not display terminal coils.}} + +@misc{bn1-4, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{bn1-5, + Note = {Different coils have been considered for the tetramer and the values reported in the following are for the most stable structure. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{bn1-6, + Note = {For HEL chains, the BLA reverses sign between $N$=10 and $N$=12. Although the BLA is very close to zero in $N$=8 to 12, it is difficult to assess quantitatively the polymeric BLA. However, as the bond lengths are almost constant between $N$=12 and $N$=16, one can predict a qualitatively small bond length alternation for extended oligomers.}} + +@misc{bn1-7a, + Note = {TT chains are bent due to the different steric and electronic properties of B-H and N-H bonds. This deviation from linearity of the backbone may explain the rough evolution of $\Delta\mu$.}} + +@misc{bn1-7b, + Note = {This 4 Debyes value is a rough estimation as no clear converging pattern is observed for the $\Delta\mu(N)$ of long TT chains.}} + +@misc{bn1-8, + Note = {Using the PBE0/6-31G(2d) level and a 0.97 scaling factor.}} + +@misc{bn1-9, + Note = {Experimental value from Smith \emph{et al.}, \emph{J. Mol. Spectrosc.} \textbf{1973}, \emph{45}, 327-373. Theoretical MP2/aug-cc-VDZ value found in Jagielska \emph{et al.} \emph{J. Chem. Phys.} \textbf{1999}, \emph{110}, 947-954: 1333 cm$^{-1}$. Our scaled PBE0/6-31G(2d) value of 1324 cm$^{-1}$ being in good agreement with both of them. For a complete discussion of the vibrational frequencies in gas-phase and solid-state borazane, see: Dillen \emph{et al.} \emph{J.Phys. Chem. A} \textbf{2003}, \emph{107}, 2570-2577}} + +@misc{pmi-pcm-1, + Note = {Results obtained with the gas phase geometry.}} + +@misc{pmi-pcm-2, + Note = {This chain-end $\Delta q$ is obtained by taking the difference in partial atomic charge between the last carbon atom and the first nitrogen atom of Fig. 1.}} + +@misc{pabpib-1, + Note = {Perp\`ete, E. A.; personal communication.}} + +@misc{pabpib-2, + Note = {$\Delta r$ is computed as the difference between the length of the central BN bond and the length of the previous bond. For the PAB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-N(H_2)} - d_{B(H_2)-N(H_3)}$.}} + +@misc{pabpib-3, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level.}} + +@misc{pabpib-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pb1d-1, + Note = {The HF/6-311G(2d) $\Delta r$ of the decamer is 0.151 \AA.}} + +@misc{pb1d-2, + Note = {The B3LYP/6-311G(2d) and PBE0/6-311G(2d) $\Delta r$ of the decamer are 0.065 \AA\ and 0.068 \AA, respectively.}} + +@misc{bla1-1, + Note = {For $N$=2, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-31G(d) and cc-pVQZ is 42$\times$10$^{-4}$ \AA.}} + +@misc{bla1-2, + Note = {For $N$=4, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-311G(d)/6-311G(2d) and 6-311G(3df) are 52/39$\times$10$^{-4}$ \AA. The corresponding $\Delta^{\mathrm{max}}({\mathrm{BLA}})$ are 62/109$\times$10$^{-4}$ \AA.}} + +@misc{bla1-3, + Note = {For $N$=4, the $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ is obtained with 4 rather than 5 compounds because most calculations including diffuse functions fail to converge for the tetramer of PB-1D.}} + +@misc{bla1-4, + Note = {In this figure, the different conformers have not been shown for all series of compounds.}} + +@misc{bla1-5, + Note = {The BN-3D(HEL) oligomers present a 4-cell rather than a 2-cell pattern, which explains the apparently non-smooth evolution.}} + +@misc{bla1-6, + Note = {The CT form looks like an exception for SiSi-2D.}} + +@misc{copo-0, + Note = {For short chains, using optimised, i.e. bent, TT chains leads to small differences for the NLO properties. For instance, for $N$=2 of {\bfseries{I}} (see Table III), the polarisability is only modified by 1 a.u.}} + +@misc{copo-1, + Note = {From MP2/6-31G(d)//HF/6-31G(d) calculations performed on the long PP chains.}} + +@misc{copo-2, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the long PN chains.}} + +@misc{copo-3, + Note = {To check this possibility, we have performed MP2/6-31G(d)//HF/6-31G(d) calculations up to $N$=10, but no indication of a maximum could be found. Actually it seems that $\Delta\beta_L(N)$ is converging to a non-zero constant close to 1600 a.u.: 1469 a.u. ($N=7$), 1520 a.u. ($N=8$), 1551 a.u. ($N=9$) and 1571 a.u. ($N=10$).}} + +@misc{anthra2-1, + Note = {These values have been obtained by using making a parallel between 1 (2) substitution in AQ and 5 (6) substitution in APAQ. For instance the +14 nm shift corresponds to 639 ({\bfseries{IIa}}) - 625 ({\bfseries{Ia}}) nm = 14 nm}} + +@misc{pmiconf-1, + Note = {The $\beta_L/N$ values are still increasing for $N=20$, but $\beta_L/N$ seems close to the maximum. Indeed, for $N$=18, we have 865 a.u.}} + +@misc{pmiconf-2, + Note = {Indeed, for CT, the \emph{direct} ratio is -1.20, -1.29 and -1.37 for $N$=16, 18 and 20, respectively. For TT, the corresponding values are: 28.35, 17.50, 13.69.}} + +@misc{psn-1, + Note = {The sign reversal is also between $n$=8 and $n$=10 at the HF//B3LYP level)}} + +@misc{psn-2, + Note = {Often, when the ground-state presents a significant charge separation, the excited state as a smaller dipole moment. Qualitatively, one can state that the excited state can not separate even more the charges.}} + +@misc{copo2-1, + Note = {See the Gaussian 03 manual for complete details.}} + +@misc{copo2-2, + Note = {Trans-ciso{\"{\i}}d PAB and PPB clearly present a non-zero $\Delta r$. For PIB, no definitive answer regarding the non-zero character of the $\Delta r$ in the infinite chain appears yet.}} + +@misc{hex, + Note = {Heptane, for which the standard parameters have been defined in Gaussian03, has been used instead of hexane for these calculations.}} + +@misc{tce, + Note = {1,1',2,2'-Tetrachloroethane, as 1,2-dichloroethane except for: EPS=8.20, RSOLV=2.90, VMOL=105.2 which have been set following available physico-chemical data.}} + +@misc{ea, + Note = {Ethyl acetate, as diethylether except for: EPS=6.02, EPSINF=1.89 which have been set following available physico-chemical data.}} + +@misc{dee, + Note = {For diethyl-ether, we have used: EPSINF=1.828.}} + +@misc{dmf, + Note = {Dimethylformamide, as DMSO except for: EPS=36.70, RSOLV=2.44, VMOL=69.6 which have been set following available physico-chemical data.}} + +@misc{xyl, + Note = {Xylene, as toluene except for: EPS=2.27, RSOLV=3.01, VMOL=123.7 which have been set following available physico-chemical data. Note that in the oldest experiments, the relative position of the methyl groups (i.e. ortho, meta or para) are not given. The above parameters correspond to $p$-xylene which is used in the most recent experiments.}} + +@misc{dapcm-1, + Note = {For the longitudinal component of the first hyperpolarizability tensor, the OR and EOPE magnitudes are equal, i.e. $\beta_{L}\left( 0; \omega, -\omega \right) = \beta_{L}\left( -\omega; \omega, 0 \right)$.}} + +@misc{dapcm-2, + Note = {Please note that, the formula used by CMT to compute $\Delta r$ is slightly different from our formula, this however, does not affect the chemical conclusions drawn.}} + +@misc{thio-1, + Note = {Fabian, compares his theoretical peak with CHCl$_3$ measurements in his paper.}} + +@misc{thio-2, + Note = {If this 540 nm is confirmed, this would be the largest solvatochromic (+14 nm) shift between benzene-like solvent and CHCl$_3$/TCE.}} + +@misc{thio-3, + Note = {For non-symmetrical thioindigo, the average C=O bond length is reported.}} + +@misc{ind-1, + Note = {For non-symmetrically substituted indigo, the average C=O and N-H bond lengths are used.}} + +@misc{tsa-1, + Note = {For these comparisons, we have considered anthraquinones substituted only by the groups of the given family, i.e. mixed substitution (as in anthraquinone 60) have not been considered.}} + +@misc{za-1, + Note = {Gas-phase calculations.}} + +@misc{ntna, + Note = {To obtain these average errors, we use the same experimental values as these given by Nakamura and coworkers in their contributions.}} + +@misc{nq2-1, + Note = {In this 73 NQ dyes subset, we have consider all dyes that contain at least one hydorxy or one methoxy group but we have excluded compounds with amino, nitro or cyano groups.}} + +@misc{nq2-2, + Note = {In this 30 NQ dyes subset, we have consider all dyes that contain at least one amino group but we have excluded compounds with hydorxy, methoxy, nitro or cyano groups.}} + +@misc{opt, + Note = {Note that vibrational analysis has been performed for each molecule in a single solvent, but not in all solvents in order to gain \emph{cpu}-time}} + +@misc{valerie, + Note = {Dr. V. Wathelet, personal communication}} + +@misc{cath-1, + Note = {We obtained: {\bfseries A1}{\textit 1}\textsuperscript{a}: 7.18 kcal/mol; {\bfseries A1}{\textit 1}\textsuperscript{b}: 6.34 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{a}: 5.73 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{b}: 3.73 kcal/mol; {\bfseries A3}{\textit 3}\textsuperscript{a}: 3.25 kcal/mol; and {\bfseries A3}{\textit 3}\textsuperscript{b}: 3.37 kcal/mol, with the experimental conditions.}} + +@misc{cath-2, + Note = {Apparently such non-cyclic cases were not tested.}} + +@misc{cath-3, + Note = {It seems that no {\bfseries A321}-like structure was found for ValH$^+$. Even unravelled, such complex would show a (relative) Gibbs free energy larger in ValH$^+$ than in GlyH$^+$, because of a water molecule complexed on the carboxylic OH.}} + +@misc{cath-4, + Note = {For both G1 and G2, we have used the 6 nonionized and 5 zwitterionic geometries given by Aikens and Gordon. The extra proton was added on the amine (nonionized) or carboxylic (zwitterionic) group. No other parameter was modified prior to the force minimization process.}} + +@misc{cath-5, + Note = {CP-MP2/6-311++G(d,p) gave the following changes (Aikens and Gordon notation for starting points, our notation for final structures): 1N1-a $\rightarrow$ {\bfseries A1}; 1N6-a $\rightarrow$ {\bfseries A1}; 1N2-a $\rightarrow$ {\bfseries B1}; 1N6-b $\rightarrow$ {\bfseries A1}; 1N8-a $\rightarrow$ {\bfseries B1}; 1N8-b $\rightarrow$ {\bfseries B1}; 1Z-a $\rightarrow$ {\bfseries A2}; 1Z-b $\rightarrow$ {\bfseries B2}; 1Z-c $\rightarrow$ {\bfseries B2}; 1Z-d $\rightarrow$ {\bfseries B2}; 1Z-e $\rightarrow$ {\bfseries C2}; 2N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N1-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-a $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N6-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-b $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}; 2Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-c $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-d $\rightarrow$ {\bfseries A22}; and 2Z-e $\rightarrow$ {\bfseries A22}.}} + +@misc{cath-6, + Note = {Default parameters have been used, but for radii=UAKS and noaddsph, for the cavity building.}} + +@misc{cath-7, + Note = {Charges have been computed at MP2 level within the Merz-Kollman approach.}} + +@misc{cath-8, + Note = {CP-MP2/6-311++G(d,p) led the following changes: 3N1-ar $\rightarrow$ {\bfseries A321} and 3Z-f $\rightarrow$ {\bfseries A22}{\textit 2}\textsuperscript{a}.}} + +@misc{cath-9, + Note = {The new CP-MP2/6-311++G(d,p) minima are: 3N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-c $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{bb}; 3N3-h $\rightarrow$ {\bfseries C21}{\textit 2}\textsuperscript{a}; 3Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}; and 3Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}. These new minima and relative energies are displayed in Supplementary Material}} + +@misc{z-die04, + Note = {In this reference, they selected 30 states for neutral closed-shell molecules and 13 states for open-shell molecules.}} + +@misc{z2-die04, + Note = {For the full set, including open-shell structures, the vertical transition energies are larger than their 0-0 counterpart by an average 0.22 eV for BLYP, 0.25 eV for B3LYP and 0.32 eV for BHHLYP.}} + +@misc{z3-die04, + Note = {For VSXC, the same as for BLYP: 0.22 eV; for PBE0 and LC-$\omega$PBE(20) that behave similarly: 0.30 eV; for LC-TPSS: 0.36 eV; and for CAM-B3LYP: 0.32 eV. These latter values have been estimated from the amount of exact exchange at intermediate interelectronic distance. For BLYP, B3LYP and BHHLYP, we stick to Dierksen and Grimme differences.}} + +@misc{z1-thiel, + Note = {Note that both values have been computed for the same set of states, that is excited-states for which a theoretical best estimate has been provided. This set is used in the following.}} + +@misc{z2-thiel, + Note = {Note that we have selected the non-relativistic values of the most recent paper as reference. The difference w.r.t. to the relativistic estimates of the former contribution is completely negligible.}} + +@misc{z3-thiel, + Note = {The MAE computed between the "best estimates" and the CAS-PT2/TZVP value is limited to 0.09 eV, but it is difficult to judge if this error should mainly be ascribed to the diffuse-less basis set or to the inherent limitations of CAS-PT2.}} + +@misc{z1-m06, + Note = {These errors have been obtained by selecting the same set of molecules in Ref. \citenum{Jac09c}.}} + +@misc{z2-m06, + Note = {Five dyes are better described by M06L, one by M06-2X, none by M06HF.}} + +@misc{z3-m06, + Note = {E.g. all 10 states of naphthalene, all 7 states of $s$-tetrazine, all 6 states of $p$-benzoquinone\ldots (see \ref{Table-vt-1}).}} + +@misc{z4-m06, + Note = {Note that the PBE0 and M06 TD-DFT calculations have been performed with different Gaussian versions (see methodological section), and use therefore different (default) PCM parameters. This may affect the computed wavelengths.}} + +@misc{theo-dft-1, + Note = {As could be expected, one notes the presence of a spurious excited-state at larger wavelengths, but one can pinpoint it easily due to its negligible oscillator strength.}} + +@misc{theo-dft-2, + Note = {Note that the structural parameters are correctly foreseen by PBE0. Indeed, theory predicts a dihedral angle of 68.0 degrees between the two moieties, in agreement with the XRD value of 70.8 degrees \cite{Jia09}.}} + +@misc{theo-dft-3, + Note = {The choice of a fixed oscillator strength threshold common to all compounds was impossible. Especially, for the \emph{cis} compound with PBE0, the excited-state selection is not straightforward. In fact, it turned out that pinpointing the transitions corresponding to experiment is easier with CAM-B3LYP that provides "cleaner" spectra.}} + +@misc{zzz-azo-0, + Note = {The solvent acronyms used in this contribution are: ACN (acetonitrile), Alk (alkane, heptane parameters used), Benz (Benzene), CH (cyclohexane), Chl (chloroform), EtOH (ethanol), MeOH (ethanol) and Wat (water).}} + +@misc{zzz-azo-1, + Note = {For instance, for 2,4-OH-AB, BLYP yields a diazo bond length of 1.301 \AA.}} + +@misc{zzz-azo-2, + Note = {For 2,4-OH-AB, the B3LYP estimate of the N=N bond length is 1.275 \AA, whereas PBE0's is 1.267 \AA.}} + +@misc{zzz-azo-3, + Note = {A consistent substituted/unsubstituted solvent selection has been performed in each case.}} + +@misc{zzz-azo-4, + Note = {For the 4-NEt$_2$ series, the experimental wavelength ordering is 2',4',6'-CN $>$ 2',4'-CN $>$ 2',6'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 3',5'-CN. CAM-B3LYP gives: 2',4',6'-CN $>$ 2',4'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 2',6'-CN $>$ 3',5'-CN, the position of 2',6'-CN being the only error.}} + +@misc{zzz-azo-5, + Note = {Due to the large acid concentration necessary to induce protonation of one of the nitrogen atoms of the diazo bridge, comparison in strictly equivalent medium is difficult. Nevertheless, it is obvious that the acidochromic shift is extremely large.}} + +@misc{zzz-azo-6, + Note = {This conclusion holds in gas-phase. Indeed, PBE0 (CAM-B3LYP) predicts \emph{cis}$\rightarrow$\emph{trans} shift of -1 nm (+12 nm) and -45 nm (-43 nm) for the $n \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ bands, respectively.}} + +@misc{n18-1, + Note = {Note that these relative energies correspond to the optimization of the second excited-state for the imidol tautomer, which is the first of $\pi \rightarrow \pi^\star$ character. Indeed, the first excited-state is forbidden by symmetry for this tautomer and subsequently presents a null oscillator strength.}} + +@misc{n18-2, + Note = {R$_4$=NH$_2$, R$_9$=$n$Bu that yields the largest deviation in gas-phase and the second-largest with the linear PCM model.}} + +@misc{n18-3, + Note = {With respect to linear-response PCM(EtOH): -5 nm/+0.04 eV (unsubstituted) and -3 nm/+0.02 eV (R$_4$=NH$_2$, R$_9$=$n$Bu).}} + +@unpublished{star-1, + Note = {For the 347 nm ($f$=0.59) transition, the six largest contributions involve the LUMO and LUMO+1. The second absorption at 347 nm ($f$=0.94) shows nine orbitals components, seven of which (and the two largest) include the LUMO and HOMO. Only the third most important component incorporates the LUMO+2, that presents the ``photochromic shape''. In the 340 nm ($f=$0.55), TD-DFT reports five important orbital transitions, the largest and second largest corresponding to an electron promotion to the LUMO+1 and LUMO, respectively. Again, only the third incorporates the LUMO+2. In the last peak, at 336 nm ($f$=0.30), the LUMO and LUMO+1 are the virtual orbitals taking part in the five largest components.}} + +@misc{star-fer, + Note = {Submitting this publication, we became aware that A. Staykov and coworkers are also using theoretical tools to investigate these molecular wires.}} + +@misc{star-fer-2, + Note = {W.R. Browne, private communication.}} + +@misc{star4-1, + Note = {W.R. Browne, private communication.}} + +@misc{star4-2, + Note = {N. Branda, private communication.}} + +@misc{triplet-1, + Note = {For the latter basis sets, the two largest molecules (octatetraene and naphthalene) were beyond computational reach.}} + +@misc{zzz-wb97-1, + Note = {For the records, the reader should be aware that the details of the PCM parameters (UAKS/UA0 radii, presence/absence of smoothing spheres...) might vary from one family of dye to the other.}} + +@misc{bench-dft-1, + Date-Modified = {2018-03-24 09:30:42 +0000}, + Note = {These XCF are: SOGGA11, HCTH407, TPSSh, O3LYP, B3PW91, mPW3PBE, X3LYP, B97-1, B98, APF, APFD, mPW1LYP, M05. Several others are also very close to this limit.}} + +@unpublished{zzz-forma-1, + Date-Modified = {2016-06-06 06:40:40 +0000}, + Note = {For {\bfseries 4}, the excited-state TD-DFT calculation leads a $C_2$ minimum with a small deformation with respect to $C_{2v}$. The imaginary frequency of the latter form is $i$14.7 cm$^{-1}$ only.}} + +@unpublished{zzz-hyb-2, + Note = {These three letters corresponding to the orientations of the successive bonds (T=\emph{trans}, C=\emph{cis}) from the thiophene to the naphtopyran groups in the merocyanine moiety. In Figure \ref{Fig-1}, for {\bfseries{OD-ON}} and {\bfseries{CD-ON}}, the double bond close to the DA is \emph{trans}, the central bond which is partially double is s-\emph{trans} and the double bond close to the naphtalenone cycle is \emph{cis}, so that it correspond to the TTC structure. We refer the reader to Ref. \citenum{Per09c} and references therein) for further discussion of this nomenclature.}} + +@unpublished{zzz-hyb-3, + Note = {After convolution at the PBE0 level, these two transitions (346 nm and 326 nm) form a single band at 336 nm (see Table \ref{Table-TD}).}} + +@unpublished{zzz-hyb-4, + Note = {There are 3 asymmetric carbon atoms: {\bfseries{CD}} has either SS or RR structure while the $sp^3$ carbon of the naphthopyran moiety is either R or S. This leads to two couples of enantiomers (RR-R/SS-S) and (RR-S/SS-R) than could be experimentally identified. Nevertheless. Nevertheless, we have only considered one diastereoisomer as both present almost the same NMR signatures (see experimental values in Table \ref{Table-NMR}).}} + +@unpublished{zzz-hyb-5, + Note = {Several aspects: 1) absolute differences with respect to experiment exceeding 1 ppm for proton d and large (0.96 ppm) for proton c; 2) comparisons with the TTC conformer of the same compound ({\bfseries{CD-ON}}) yield changes of -0.30 ppm (c) and +0.62 ppm (d), whereas theory yields +0.41/+0.08 ppm (c) and +1.17/+1.18 ppm for {\bfseries{D}} with respect to conformer {\bfseries{A}}/{\bfseries{C}}; 3) changes with respect to the similar CTC {\bfseries{OD-ON}} structure amount to -0.19 ppm (c) and -0.03 ppm (d) experimentally, whereas, with respect to the similar {\bfseries{OD-ON}}({\bfseries{E}}), the {\bfseries{CD-ON}}({\bfseries{D}}) structure is predicted to give +0.38 ppm and +0.41 ppm changes, for proton c and d, respectively.}} + +@unpublished{zzz-trimer-1, + Note = {When the electron density on one of the two reactive carbon atoms is trifling, we have used smaller contour threshold to check the bonding/anti-bonding character.}} + +@unpublished{vh-1, + Note = {We have performed equilibrium vertical calculations and compared the results to the non-equilibrium one (see \ref{Table-all}). The CAM-B3LYP (PBE0) shifts for S$_1$ and $S_3$ amount to +0.13 (+0.11) and +0.04 (+0.03) eV, respectively. The effect is completely negligible for the S$_2$ state. These variations have been applied to the equilibrium 0-0 values to correct them.}} + +@unpublished{vh-2, + Note = {We are well aware that the discontinuity computed at the GS ($S_0$) for a dihedral angle of $\pm$ 90$^o$ is related to the multi-determinantal character of the TS corresponding to the breaking of a double bon which cannot be reproduced by mono-determinantal DFT based approaches.}} + +@unpublished{zzz-pnq-1, + Note = {The MAD of PBE0 is 18 nm/0.10 eV for the four states of Table \ref{Table-1}, and this value can be compared to 23 nm/0.18 eV and 28nm/0.22 eV differences for CAM-B3LYP and $\omega$B97XD, respectively.}} + +@unpublished{zzz-pnq-2, + Note = {Using toluene as solvent for both the reference molecule and its nitro derivatives, so to be consistent with Ref. \citenum{Ger79}.}} + +@unpublished{zzz-pnq-3, + Note = {However, PBE0 also predicts a weaker absorption band ($f \simeq 0.09$) at 574 nm for {\bfseries{III-oa}}, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allows minimal deviations with respect to experimental references.}} + +@misc{z-m-1, + Note = {The use of CP has of course no sense for unhydrated molecules defined by one fragment only.}} + +@misc{z-m-2, + Note = {A comparison between potential energy curves for the mono-hydrated case (MP2 and CP-MP2 levels) can be found in Supporting Information (SI).}} + +@misc{z-m-3, + Note = {.}} + +@misc{z-m-4, + Note = {Please also note that there are two symmetry-equivalent {\bfseries 2} sites, e.g. the degeneracy number of {\bfseries{A2}} is 2.}} + +@misc{z-m-5, + Note = {Note that we have not computed the $H$, $S$ and $G$ at larger temperature (this yields relatively small variations but for $n$=1, see Ref. \citenum{Mic08}) nor scaled the vibrational contribution. This choice has a significant impact but allows to compare DFT and MP2 values on a perfectly equal footing.}} diff --git a/QUEST4/Figure-1.pdf b/QUEST4/Figure-1.pdf new file mode 100644 index 0000000000000000000000000000000000000000..36fa02f2019d8fb0b5f138458c5c960697ac5af4 GIT binary patch literal 2898043 zcmeEtRajJexVIu5B1lLGBS=XM-KCUtcZ_s{bc2APk`jV6(v37oNq2W6-3&eSw{Y(* zo{Q~1*WYt)7@jq=*8k1ln~OqDSd^ZLfd!SKd3k?%GxH$1zqu8a6~qX#)-yxp&=&Z#(6u)dHq^H^Fa+`QquSZq8tPi2I^Qk(EN#8W{=k3t z0(UE)?=2RMd}P5T=iw+EqAP>hxqw5k5F&)(>Br~Uj)aJLZSV~y-iQrz*nl* z3zFzXhjoz*QrR$HSsK6b++ut~;ta;`yIU>~P^@;Z59?381dlXX#S${Nb&xG()3V+SN%cNCHDmj22Jk)2{c4|qTq8iR?o-M#IK@P8WMuu zY8UVN_L(AUmxp~#5ucaed?{EFHcbnrah#cmf1qO_4zZQA2HhAbmwR0u8b>P86ZBcO(Hp!;IL;Stte|4-E{r z&tKjo@}6%+*6{dArT$>eav@0%P+@x5r=9z#)s~xSDP*g3lQ z-Qp_Yja7#ft>L5Yb@C?BiL(ZqWjzrl#Z6ub+t(C4mB0?jeo)&N`4 zQE4tsqn-m^GT#B-^XCf+T*yBZ;>=ob}DyL;O6P+*xL36|>h{vckK z^ca`OpPG$9_=61rMQ3Z(=EcN{!NH4|3>tgw=;+>=fh%FHGJUjKyl5H+2GsLNl9g6I 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+\usepackage{verbatim} +\usepackage[version=4]{mhchem} % Formula subscripts using \ce{} +\usepackage{comment} +\usepackage{color,soul} + +\usepackage{mathtools} +\usepackage[dvipsnames]{xcolor} +\usepackage{xspace} +\usepackage{ifthen} + +\usepackage{qcircuit} + + +\usepackage{graphicx,longtable,dcolumn,mhchem} +\usepackage{rotating,color} +\usepackage{lscape} +\usepackage{amsmath} +\usepackage{dsfont} +\usepackage{soul} +\usepackage{physics} +\newcolumntype{d}{D{.}{.}{-1}} +\newcommand{\ctab}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\CheA}{\%{\text{CA}}} +\newcommand{\AccE}{\%{\text{AE}}} +\newcommand{\ie}{\textit{i.e}} +\newcommand{\eg}{\textit{e.g}} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} + +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ} +\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ} +\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ} +\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z} +\newcommand{\Td}{\%T_1} + +\usepackage[colorlinks = true, + linkcolor = blue, + urlcolor = black, + citecolor = blue, + anchorcolor = black]{hyperref} + +\definecolor{goodorange}{RGB}{225,125,0} +\definecolor{goodgreen}{RGB}{5,130,5} +\definecolor{goodred}{RGB}{220,50,25} +\definecolor{goodblue}{RGB}{30,144,255} + + +\renewcommand\floatpagefraction{.99} +\renewcommand\topfraction{.99} +\renewcommand\bottomfraction{.99} +\renewcommand\textfraction{.0001} + +\newcommand{\note}[2]{ +\ifthenelse{\equal{#1}{F}}{ +\colorbox{goodorange}{\textcolor{white}{\footnotesize \fontfamily{phv}\selectfont #1}} + \textcolor{goodorange}{{\footnotesize \fontfamily{phv}\selectfont #2}}\xspace +}{} +\ifthenelse{\equal{#1}{R}}{ +\colorbox{goodred}{\textcolor{white}{\footnotesize \fontfamily{phv}\selectfont #1}} + \textcolor{goodred}{{\footnotesize \fontfamily{phv}\selectfont #2}}\xspace +}{} +\ifthenelse{\equal{#1}{N}}{ +\colorbox{goodgreen}{\textcolor{white}{\footnotesize \fontfamily{phv}\selectfont #1}} + \textcolor{goodgreen}{{\footnotesize \fontfamily{phv}\selectfont #2}}\xspace 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+\renewcommand{\refname}{\normalfont\sffamily\bfseries\color{Blue}{\normalsize REFERENCES}} + + + + + +\author{Pierre-Fran\c{c}ois Loos} + \email{loos@irsamc.ups-tlse.fr} + \affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France} +\author{Anthony Scemama} + \affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France} +\author{Martial Boggio-Pasqua} + \affiliation[LCPQ, Toulouse]{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France} +\author{Denis Jacquemin} + \email{Denis.Jacquemin@univ-nantes.fr} + \affiliation[CEISAM, Nantes]{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France} + +\setlength{\bibsep}{0pt plus 0.3ex} + +% bibliography print title or not +%\setkeys{acs}{usetitle=true} + + +\let\oldmaketitle\maketitle +\let\maketitle\relax + + \title{A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals} + +\date{\today} + + + +\begin{tocentry} + \centering + \includegraphics[width=.8\textwidth]{TOC.png} +\end{tocentry} + + +\begin{document} + +\ifpreprint +\else +\twocolumn[ +\begin{@twocolumnfalse} +\fi +\oldmaketitle + + +%%%%%%%%%%%%%%%% +%%% ABSTRACT %%% +%%%%%%%%%%%%%%%% +\begin{abstract} +Aiming at completing the sets of FCI-quality transition energies that we recently developed (\textit{J.~Chem.~Theory Comput.} \textbf{14} (2018) 4360--4379, \textit{ibid.}~\textbf{15} (2019) 1939--1956, and \textit{ibid.}~\textbf{16} (2020) +1711--1741), we provide, in the present contribution, ultra-accurate vertical excitation energies for a series of ``exotic'' closed-shell molecules containing F, Cl, P, and Si atoms and small radicals, such as CON and its variants, +that were not considered to date in such investigations. This represents a total of 81 high-quality transitions obtained with a series of diffuse-containing basis sets of various sizes. For the exotic compounds, these transitions are used to +perform benchmarks with a vast array of lower-level models, \textit{i.e.}, CIS(D), EOM-MP2, (SOS/SCS)-CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, (SOS-)ADC(2), and ADC(3). Additional comparisons are made with literature data. +For the open-shell compounds, we have compared the performances of both the unrestricted and restricted open-shell CCSD and CC3 formalisms. +\end{abstract} + +\ifpreprint +\else +\end{@twocolumnfalse} +] +\fi + +\ifpreprint +\else +\small +\fi + +\noindent + +%%%%%%%%%%%%%%%%%%%% +%%% INTRODUCTION %%% +%%%%%%%%%%%%%%%%%%%% +\section{Introduction} + +The increase of computational ressources coupled to the emergence of more advanced algorithms has led to a resurgence of the selected configuration interaction (SCI) approaches \cite{Ben69,Whi69,Hur73} as an effective strategy to rapidly +reach the full CI (FCI) limit at a fraction of the cost of a genuine FCI calculation thanks to a sparse exploration of the FCI space.\cite{Gin13,Caf14,Eva14,Gin15,Gar17b,Caf16,Caf16b,Sch16,Hol16,Liu16b,Sha17,Hol17,Chi18,Gar18,Sce18,Gar19} +This revival is especially beneficial for the calculation of transition energies between electronic states, \cite{Eva14,Hol17,Gar18,Chi18,Sce18,Gar19,Loo18a,Loo19c,Gin19,Loo20a} as the accurate determination of these energies remains one of +the great challenges faced by theoretical chemists. + +Recently, we have developed two sets of theoretical best estimates (TBEs) of FCI quality for the vertical transition energies of small closed-shell compounds. \cite{Loo18a,Loo19c} (See Ref.~\citenum{Loo20c} for a recent review.) +In our first work, \cite{Loo18a} we reported TBEs for more than 100 electronic transitions of single-excitation character in organic compounds containing from one to three non-hydrogen atoms, namely \ce{C}, \ce{N}, \ce{O}, and \ce{S}. +These TBEs have been obtained thanks to an efficient implementation of the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) SCI algorithm, \cite{Gar19} which selects the most important determinants +in the FCI space using a second-order perturbative criterion. \cite{Gar17b} Their quality was further confirmed by equation-of-motion coupled-cluster (CC) calculations performed up to high excitation degrees. It turned out that CC +including contributions up to the quadruples (CCSDTQ) \cite{Kuc91} yields transition energies almost systematically equal to FCI, with a mean absolue error (MAE) as small as $0.01$ eV, whereas the three tested CC approaches +including perturbative triples, namely, CC3, \cite{Chr95b,Koc97} CCSDT-3, \cite{Wat96,Pro10} and CCSDT \cite{Nog87} are also very effective with MAEs of $0.03$ eV. \cite{Loo18a} This means that these four CC models are +(on average) chemically accurate (error smaller than $1$ kcal.mol$^{-1}$ or $0.043$ eV) for these single excitation transitions. + +Our second set encompasses 20 transitions characterized by a large and/or dominant double excitation nature. \cite{Loo19c} These types of electronic excitations are known to be much more challenging for single-reference methods. +For this set, we relied again on SCI methods to determine TBEs and we evaluated the performances of various multi-reference approaches, such as the second-order complete active space perturbation theory (CASPT2), \cite{Roo96,And90} +and the second-order $n$-electron valence state perturbation theory (NEVPT2) \cite{Ang01,Ang01b,Ang02} methods. Interestingly, for excitations with a large but not dominant double excitation character, such as the first $^1A_g$ +excited state of \textit{trans}-butadiene, it turns out that the accuracy obtained with CC3 and NEVPT2 are rather similar with MAEs of ca.~$0.12$ eV. \cite{Loo19c} In contrast, for genuine double excitations (\ie, excitations with an insignificant +amount of single excitation character) in which one photon effectively promotes two electrons, the CC3 error becomes extremely large (of the order of $1$ eV) and multi-reference approaches have clearly the edge (for example, the MAE of +NEVPT2 is $0.07$ eV). \cite{Loo19c} + +To the very best of our knowledge, these two sets taken together constitute the largest ensemble of chemically-accurate vertical transition energies published to date with roughly $130$ transition energies of FCI quality. Despite their +decent sizes and the consideration of both valence and Rydberg excited states, these sets have obvious limitations. Let us point out four of these biases: (i) only small compounds are included; (ii) some important classes of transitions, +such as charge-transfer (CT) excitations, are absent; (iii) compounds including only \ce{C}, \ce{N}, \ce{O}, \ce{S}, and \ce{H} atoms have been considered; (iv) these sets include only singlet-singlet and singlet-triplet +excitations in closed-shell molecules. + +Very recently, we have made extensive efforts in order to solve the first limitation. \cite{Loo20a} However, performing SCI or high-level CC calculations rapidly becomes extremely tedious when one increases the system size as one +hits the exponential wall inherently linked to these methods. At this stage, we believe that circumventing the second limitation is beyond reach as clear intramolecular CT transitions only occur in (very) large molecules for which CCSDTQ +or SCI calculations remain clearly out of reach with current technologies. We note, however, that intermolecular CT energies were recently obtained at the CCSDT level by Kozma and coworkers. \cite{Koz20} Therefore, the aim of the present +contribution is to get rid of the two latter biases. To this end, we consider here (i) a series of closed-shell compounds including (at least) one of the following atoms: \ce{F}, \ce{Cl}, \ce{Si}, or \ce{P}; (ii) a series of radicals characterized by +open-shell electronic configurations and an unpaired electron. For the sake of simplicity, we denote the first additional set as ``exotic'' because it includes a series of chemical species that are rather unusual for organic chemistry, \eg, \ce{H-P=S} +and \ce{H2C=Si}. Similar compounds were included in a benchmark set by the Ortiz group. \cite{Hah14} They were, however, using experimental data as reference, which often precludes straightforward comparisons with theoretical vertical transition +energies. \cite{Loo18b,Loo19b} On the other hand, the second set, simply labeled as ``radical'', encompasses doublet-doublet transitions in radicals. We believe that the additional FCI-quality estimates that we provide in the present study +for both types of compounds nicely complete our previous works and will be valuable for the electronic structure community. + +%%%%%%%%%%%%%%%%%%%% +%%% METHODS %%% +%%%%%%%%%%%%%%%%%%%% +\section{Computational methods} + +Our computational protocol closely follows the one of Ref.~\citenum{Loo18a}. Consequently, we only report key elements below. We refer the reader to our previous work for further information about the methodology and +the technical details. \cite{Loo18a} +In the following, we report several statistical indicators: the mean signed error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and standard deviation of the errors (SDE). + +\subsection{Geometries and basis sets} + +For the exotic set, we use CC3/{\AVTZ} ground-state geometries obtained without frozen-core (FC) approximation (\ie, correlating all electrons) to be consistent with our previously-published geometries. +\cite{Bud17,Jac18a,Bre18a,Loo18a} These optimizations have been performed using DALTON 2017 \cite{dalton} and CFOUR 2.1, \cite{cfour} applying default parameters. For the open-shell derivatives, the geometries +are optimized at the UCCSD(T)/{\AVTZ} level using the GAUSSIAN16 program \cite{Gaussian16} and applying the \textsc{tight} convergence threshold. The Cartesian coordinates of each compound are available in the +Supporting Information (SI). + +Throughout this paper, we use either the diffuse-containing Pople {\Pop} basis set, or the Dunning \emph{aug}-cc-pVXZ (X $=$ D, T, Q, and 5) correlation-consistent family of atomic bases. + +\subsection{CC reference calculations} + +The CC calculations are performed with several codes. For closed-shell molecules, CC3 \cite{Chr95b,Koc97} calculations are achieved with DALTON \cite{dalton} and CFOUR; \cite{cfour} CCSDT calculations are performed +with CFOUR \cite{cfour} and MRCC 2017;\cite{Rol13,mrcc} the latter code being also used for CCSDTQ and CCSDTQP. Note that all our excited-state CC calculations are performed within the equation-of-motion (EOM) +or linear-response (LR) formalism that yield equivalent excited-state energies. The reported oscillator strengths have been computed in the LR-CC3 formalism only. For open-shell molecules, the CCSDT, CCSDTQ, and +CCSDTQP calculations performed with MRCC \cite{Rol13,mrcc} do consider an unrestricted Hartree-Fock (UHF) wave function as reference. All excited-state calculations are performed, except when explicitly mentioned, in +the FC approximation using large cores for the third-row atoms. All electrons are correlated for the \ce{Be} atom, for which we systematically applied the basis set as included in MRCC. \cite{Pra10} (We have noted +differences in the definition of the Dunning bases for this particular atom depending on the software that one considers.) + +\subsection{Selected Configuration Interaction} + +All the SCI calculations are performed within the FC approximation using QUANTUM PACKAGE \cite{Gar19} where the CIPSI algorithm \cite{Hur73} is implemented. Details regarding this specific CIPSI implementation +can be found in Refs.~\citenum{Gar19} and \citenum{Sce19}. We use a state-averaged formalism which means that the ground and excited states are described with the same number and same set of determinants, but +different CI coefficients. The SCI energy is defined as the sum of the variational energy (computed via diagonalization of the CI matrix in the reference space) and a second-order perturbative correction which estimates the +contribution of the determinants not included in the CI space. \cite{Gar17b} By extrapolating this second-order correction to zero, one can efficiently estimate the FCI limit for the total energies, and hence, compute the +corresponding transition energies. We estimate the extrapolation error by the difference between the transition energies obtained with the largest SCI wave function and the FCI extrapolated value. These errors are +systematically reported in the Tables below. Although this cannot be viewed as a true error bar, it provides a rough idea of the quality of the FCI extrapolation and estimate. + +\subsection{Other wave function calculations} + +Our benchmark effort consists in evaluating the accuracy of vertical transition energies obtained at lower levels of theory. These calculations are performed with a variety of codes. For the exotic set, we +rely on: GAUSSIAN \cite{Gaussian16} and TURBOMOLE 7.3 \cite{Turbomole} for CIS(D); \cite{Hea94,Hea95} Q-CHEM 5.2 \cite{Kry13} for EOM-MP2 [CCSD(2)] \cite{Sta95c} and ADC(3); \cite{Tro02,Har14,Dre15} +Q-CHEM \cite{Kry13} and TURBOMOLE \cite{Turbomole} for ADC(2); \cite{Tro97,Dre15} DALTON \cite{dalton} and TURBOMOLE \cite{Turbomole} for CC2; \cite{Chr95,Hat00} DALTON \cite{dalton} and GAUSSIAN +for CCSD;\cite{Pur82} DALTON \cite{dalton} for CCSDR(3); \cite{Chr96b} CFOUR \cite{cfour} for CCSDT-3; \cite{Wat96,Pro10} and ORCA \cite{Nee12} for similarity-transformed EOM-CCSD (STEOM-CCSD). \cite{Noo97,Dut18} +In addition, we evaluate the spin-opposite scaling (SOS) variants of ADC(2), SOS-ADC(2), as implemented in both Q-CHEM, \cite{Kra13} and TURBOMOLE. \cite{Hel08} Note that these two codes have distinct SOS +implementations, as explained in Ref.~\citenum{Kra13}. We also test the SOS and spin-component scaled (SCS) versions of CC2, as implemented in TURBOMOLE. \cite{Hel08,Turbomole} Discussion of various spin-scaling +schemes can be found elsewhere. \cite{Goe10a} When available, we take advantage of the resolution-of-the-identity (RI) approximation in TURBOMOLE and Q-CHEM. For the STEOM-CCSD calculations, it was checked that the +active character percentage was, at least, $98\%$. When comparisons between various codes/implementations were possible, we could not detect variations in the transition energies larger than $0.01$ eV. For the radical set +molecules, we applied both the U (unrestricted) and RO (restricted open-shell) versions of CCSD and CC3 as implemented in the PSI4 code, \cite{Psi4} to perform our benchmarks. + +%%%%%%%%%%%%%%%%%%%% +%%% METHODS %%% +%%%%%%%%%%%%%%%%%%%% +\section{Results and Discussion} + +\subsection{Exotic set} + +\subsubsection{Reference values and comparison to literature} + +%%% TABLE I %%% +\begin{table*}[htp] +\scriptsize +\caption{Excitation energies (in eV) of the exotic set obtained within the FC approximation. For each transition, we also report, on the left hand side, the LR-CC3/{\AVTZ} oscillator strength, the CC3 single excitation +character ($\Td)$, and the TBE/{\AVTZ} excitation energy. Except otherwise stated, the latter has been obtained directly at FCI/{\AVTZ} level. We also provide the TBE/CBS estimate obtained by correcting the +TBE/{\AVTZ} value by the difference between CC3/\emph{aug}-cc-pV5Z and CC3/{\AVTZ}. On the right hand side, one finds the transition energies computed at various levels of theory. T, TQ, and TQP +stand for CCSDT, CCSDTQ, and CCSDTQP, respectively.} +\label{Table-1} +\vspace{-0.3 cm} +\begin{tabular}{llp{1.0cm}p{.3cm}p{.5cm}p{.5cm}|p{.4cm}p{.4cm}p{.4cm}p{.4cm}|p{.4cm}p{.4cm}p{.4cm}p{1.1cm}|p{.4cm}p{.4cm}p{.4cm}p{1.1cm}} +\hline + & &\multicolumn{3}{c}{\AVTZ} & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ} \\ + & & $f$ [CC3] &$\Td$ & TBE & TBE &CC3 & T & TQ & TQP & CC3 & T & TQ & FCI &CC3 & T & TQ & FCI \\ +\hline +Carbonylfluoride& $^1A_2$ & &91.1&7.31$^a$ &7.31 &7.33 &7.30 & & &7.34 &7.31 & &7.30$\pm$0.04 &7.31 &7.28 & &7.32$\pm$0.05\\ + & $^3A_2$ & &97.8&7.06$^b$ &7.07 &7.03 &7.00 & & &7.05 &7.02 & &7.08$\pm$0.01 &7.03 &7.00 & &7.04$\pm$0.10 \\ +\ce{CCl2} & $^1B_1$ &0.002 &93.7&2.59$^b$ &2.57 &2.71 &2.70 &2.70 & &2.69 &2.69 & &2.68$\pm$0.02 &2.61 &2.60 & & \\ + & $^1A_2$ & &88.3&4.40$^b$ &4.41 &4.46 &4.44 &4.47 & &4.40 &4.39 & &4.46$\pm$0.01 &4.35 &4.33 & &\\ + & $^3B_1$ & &98.6&1.22$^b$ &1.23 &1.10 &1.09 &1.11 & &1.20 &1.19 & &1.22$\pm$0.03 &1.20 &1.19 & &1.22$\pm$0.05 \\ + & $^3A_2$ & &96.1&4.31$^b$ &4.32 &4.41 &4.38 &4.42 & &4.34 &4.31 & &4.36$\pm$0.01 &4.28 &4.26 & & \\ + +\ce{CClF} & $^1A''$ &0.007 &93.9&3.55$^b$ &3.54 &3.66 &3.66 &3.66 & &3.63 &3.62 & &3.62$\pm$0.01 &3.56 &3.55 & &3.63$\pm$0.06 \\ +\ce{CF2} & $^1B_1$ &0.034 &94.7&5.09 &5.07 &5.18 &5.18 &5.18 & &5.12 &5.11 &5.11 &5.12$\pm$0.00 &5.07 &5.06 & &5.09$\pm$0.01 \\ + & $^3B_1$ & &99.1&2.77 &2.78 &2.71 &2.70 &2.71 & &2.71 &2.70 &2.71 &2.71$\pm$0.01 &2.76 &2.75 & &2.77$\pm$0.01 \\ +Difluorodiazirine&$^1B_1$ &0.002 &93.1&3.74$^c$ &3.73$^d$&3.83 &3.83 & & &3.80 &3.80 & & &3.74 &3.74\\ + &$^1A_2$ & &91.4&7.00$^c$ &6.98$^d$&7.13 &7.11 & & &7.11 &7.08 & & &7.02 &7.00\\ + &$^1B_2$ &0.026 &93.3&8.52$^c$ &8.54$^d$&8.51 &8.52 & & &8.45 &8.46 & & &8.50 &8.52\\ + &$^3B_1$ & &98.2&3.03$^e$ &3.03$^d$&3.09 &3.09 & & &3.06 &3.06 & & &3.03 &\\ + &$^3B_2$ & &98.9&5.44$^e$ &5.46$^d$&5.48 &5.48 & & &5.47 &5.46 & & &5.45 &\\ + &$^3B_1$ & &98.4&5.80$^e$ &5.81$^d$&5.86 &5.85 & & &5.83 &5.82 & & &5.81 &\\ +Formylfluoride & $^1A''$ &0.001 &91.2&5.96$^b$ &5.97 &6.09 &6.06 &6.07 & &6.03 &6.00 & &6.00$\pm$0.03 &5.99 &5.96 & &\\ + & $^3A''$ & &97.9&5.73$^b$ &5.75 &5.72 &5.70 &5.71 & &5.65 &5.62 & &5.65$\pm$0.01 &5.62 &5.60 & &\\ +\ce{HCCl} & $^1A''$ &0.003 &94.5&1.98 &1.97 &2.05 &2.04 &2.05 &2.05 &2.02 &2.02 &2.02 &2.04$\pm$0.01 &1.97 &1.97 & &1.98$\pm$0.00\\ +\ce{HCF} &$^1A''$ &0.006 &95.4&2.49 &2.49 &2.58 &2.57 &2.58 &2.58 &2.53 &2.53 &2.53 &2.54$\pm$0.00 &2.49 &2.49 & &2.49$\pm$0.02\\ +\ce{HCP} & $^1\Sigma^-$ & &94.9&4.84 &4.81 &5.19 &5.19 &5.18 &5.18 &5.06 &5.05 &5.04 &5.04$\pm$0.00 &4.85 &4.85 &4.84 &4.84$\pm$0.00\\ + & $^1\Delta$ & &94.0&5.15 &5.10 &5.48 &5.48 &5.48 &5.48 &5.33 &5.33 &5.32 &5.32$\pm$0.00 &5.15 &5.15 & &5.15$\pm$0.00\\ + & $^3\Sigma^+$& &98.9&3.47 &3.49 &3.44 &3.45 &3.46 &3.46 &3.47 &3.47 &3.49 &3.49$\pm$0.00 &3.45 &3.45 &3.46 &3.47$\pm$0.00\\ + & $^3\Delta$ & &98.8&4.22 &4.20 &4.40 &4.39 &4.39 &4.39 &4.35 &4.34 &4.34 &4.34$\pm$0.00 &4.22 &4.21 &4.21 &4.22$\pm$0.00\\ +\ce{HPO} & $^1A''$ &0.003 &90.9&2.47 &2.49 &2.49 &2.47 &2.48 &2.48 &2.47 &2.45 &2.46 &2.46$\pm$0.00 &2.46 &2.46 & &2.47$\pm$0.00\\ +\ce{HPS} & $^1A''$ &0.001 &90.3&1.59 &1.61 &1.57 &1.55 &1.56 &1.56 &1.60 &1.59 &1.59 &1.60$\pm$0.00 &1.59 &1.58 & &1.59$\pm$0.00\\ +\ce{HSiF} & $^1A''$ &0.024 &93.1&3.05 &3.05 &3.09 &3.08 &3.08 &3.08 &3.08 &3.07 &3.07 &3.06$\pm$0.00 &3.07 &3.06 & &3.05$\pm$0.00\\ +\ce{SiCl2} &$^1B_1$ &0.031 &92.1&3.91$^b$ &3.93 &3.94 &3.94 &3.94 & &3.93 &3.92 & &3.95$\pm$0.02 &3.90 &3.88 & &3.88$\pm$0.03\\ + &$^3B_1$ & &98.7&2.48$^f$ &2.50 &2.39 &2.39 &2.40 & &2.45 &2.44 & &2.47$\pm$0.05 &2.48 &2.47 & &2.49$\pm$0.04\\ +Silylidene &$^1A_2$ & &92.3&2.11 &2.12 &2.14 &2.11 &2.10 &2.10 &2.18 &2.15 &2.14 &2.14$\pm$0.00 &2.15 &2.13 &2.12 &2.11$\pm$0.01\\ + &$^1B_2$ &0.033 &88.0&3.78 &3.80 &3.88 &3.87 &3.88 &3.88 &3.81 &3.80 &3.80 &3.79$\pm$0.01 &3.78 &3.78 &3.78 &3.78$\pm$0.01\\ +\hline +\end{tabular} +\vspace{-0.3 cm} +\begin{flushleft} +$^a${FCI/{\Pop} value of 7.33$\pm$0.02 eV corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\Pop};} +$^b${FCI/{\AVDZ} value corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\AVDZ};} +$^c${CCSDT/{\AVTZ} value;} +$^d${Corrected with the quadruple-$\zeta$ basis rather than the quintuple-$\zeta$ basis;} +$^e${CCSDT/{\AVDZ} value corrected by the difference between CC3/{\AVTZ} and CC3/{\AVDZ};} +$^f${CCSDTQ/{\Pop} value corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\Pop}.} +\end{flushleft} +\end{table*} +%%% %%% %%% %%% + +Our main results are listed in Table \ref{Table-1} for the exotic set that encompasses 30 electronic transitions (19 singlets and 11 triplets) in 14 molecules containing between two and five non-hydrogen atoms. Before briefly discussing the +compounds individually, let us review some general trends. First, as one could expect for rather low-lying excitations, the {\AVTZ} basis set is sufficient large to provide excitation energies close to the complete basis set (CBS) limit \cite{Gin19} +and the FC approximation is rather unimportant. Indeed, CC3 calculations performed with quadruple- and quintuple-$\zeta$ basis sets, with and without correlating the core electrons for the former basis, yield negligible changes as compared to +the {\AVTZ} results. As more quantitatively illustrated by the results gathered in Table S1 \hl{and Figure S1} in the SI, the maximal variation between CC3/{\AVTZ} and CC3/{\AVQZ} excitation energies is $0.03$ eV ($^1\Delta$ state of \ce{HCP}), +and the MAE between the two basis sets is as small as $0.01$ eV. The same observation applies to the FC approximation with a mean absolute variation of $0.02$ eV between the CC3(full)/\emph{aug}-cc-pCVQZ and CC3(FC)/\emph{aug}-cc-pVQZ +excitation energies. \hl{Of course, using a smaller basis set than \emph{aug}-cc-pVTZ, e.g., Pople's 6-31+G(d) or Dunning's \emph{aug}-cc-pVDZ would induce larger errors with an overestimation trend (see Figure S1).} +\hl{As \emph{aug}-cc-pVTZ is sufficient,} we do not discuss further the quadruple- and quintuple-$\zeta$ results in the following, although basis set corrected TBEs can be found in Table \ref{Table-1}. Secondly, it can be seen, +from the CC3 $\Td$ values (which provides a measure of the amount single excitation character of the considered transition) listed in Table \ref{Table-1}, that all the transitions considered here are largely dominated by single excitations, +the smallest $\Td$ being $88\%$ (the second transition of silylidene). Such character is favorable to ensure a rapid convergence of the CC series. This is clearly exemplified by the convergence behavior of the {\Pop} excitation energies +for which the CCSDTQ and the CCSDTQP transition energies are equal for the 11 cases for which the latter level of theory was achievable. Likewise, one notices that the CCSDTQ estimate systematically falls within $0.01$ eV of the FCI +value that comes with a very small error bar for most transitions. It is also reassuring to see that, for a given basis set, we could not detect variations larger than $0.04$ eV between CCSDTQ results and their CC3 and CCSDT counterparts, +the changes being typically of ca.~$0.01$--$0.02$ eV. All these facts indicate that one can trust the FCI estimates, and hence the TBEs listed in Table \ref{Table-1} (for the larger difluorodiazirine molecule, see discussion below). + +In the spirit of the famous Thiel paper, \cite{Sch08} let us now briefly discuss each compound and compare the results to available data. We do not intend here to provide an exhaustive review of previous calculations, which would lead to +a gigantic list of references for the triatomic systems, but rather to pinpoint the ``best'' published excitation energies to date. + +\emph{Carbonylfluoride.} For this compound encompassing four heavy atoms, the convergence of the SCI approach is rather slow and one notices a $0.03$ eV drop of the transition energies between CC3 and CCSDT. +We therefore used FCI estimates determined with small bases, corrected for basis set effects to generate our TBEs. For the lowest singlet, that is heavily blueshifted as compared to the parent formaldehyde, the most advanced previous +theoretical studies reported vertical transition energies of $7.31$ eV [CCSDR(3)], \cite{Lav11} and $7.31$ eV [MRCI+Q]. \cite{Kat11} The measured EEL value is ca.~$7.3$ eV, \cite{Kat11} whereas the UV spectrum shows a peak at $7.34$ +eV. \cite{Wor70} All these values are obviously compatible with the current result. Note that the interpretation of the measured 0-0 values for \ce{F2C=O} \cite{Jud83b} is challenging, as discussed elsewhere. \cite{Loo18b} For the triplet, +the previous TBE is likely a $7.07$ eV MRCI+Q result, \cite{Kat11} also very close to our present value, whereas there also exists estimates of the triplet adiabatic energies. \cite{Bok09} + +\emph{CCl$_2$, CClF, and CF$_2$.} Dichlorocarbene is large enough to make the convergence of the SCI calculations difficult with the triple-$\zeta$ basis, and our TBEs are based on the FCI/\emph{aug}-cc-pVDZ values corrected for basis set effects +determined at the CC level. While both CC3 and CCSDT almost perfectly reproduce the FCI results for the singlet and triplet $B_1$ states, more significant differences are noted for the higher-lying $A_2$ states that seem slightly too low with +CCSDT. This is also confirmed by the CCSDTQ results obtained with the Pople basis set. Previous calculations are available at CCSD, \cite{Cze07} and MRCI \cite{Cai93,Sun15b} levels. The most recent MRCI+Q values, obtained with a large atomic basis +set are $2.61$, $4.49$, $1.25$ and $4.43$ eV for the $^1B_1$, $^1A_2$, $^3B_1$, and $^3A_2$ transitions, respectively. These values are reasonably close to the present TBEs. For CClF, the most accurate literature value is probably the +MRCI+Q/triple-$\zeta$ estimate of $3.59$ eV, \cite{Sun15c} within $0.03$ eV of our current TBE. For this compound, we are also aware of three previous experimental investigations focussing on its vibronic spectra. \cite{Sch91,Kar93,Gus01} For \ce{CF2}, +the SCI calculations converge rapidly even with the {\AVTZ} basis and yield TBEs of $5.09$ and $2.77$ eV for the lowest singlet and triplet transitions. There has been countless experimental and theoretical investigations for this stable carbene, +but the most accurate previous estimates of the vertical transition energies are likely the $5.12$ and $2.83$ eV values, obtained at the MRCI+Q/{\AVTZ} level of theort. \cite{Sun16b} + +\emph{Difluorodiazirine.} This cyclopropene analogue is the largest derivative considered herein. There is a remarkable agreement between CC3 and CCSDT values, and the $\Td$ value is very large for each transition, so that we consider the CC values +to obtain our TBEs. For the $^1B_1$ and $^3B_1$ transitions, FCI/{\Pop} calculations deliver transition energies of $3.81\pm0.01$ and $3.09\pm0.01$ eV, perfectly consistent with the present CC values. Our TBEs are likely the most accurate to date for vertical +transitions. At the GVVPT2/cc-pVTZ level, the transition energies reported in Ref.~\citenum{Pan04} are $2.25$ eV ($^3B_1$), $2.95$ eV ($^1B_1$), $4.86$ eV ($^3B_2$), $5.21$ eV ($^3A_2$), $6.63$ eV ($^1A_2$), and $8.23$ eV ($^1B_2$), which follows exactly the +same state ordering as the present CCSDT values. More recently, QCISD/{\AVTZ} estimates of $2.81$ and $3.99$ eV for the lowest triplet and singlet vertical transitions have been reported, which are respectively +slightly smaller and larger than the present data. There are also quite a few studies of the 0-0 energies of various states for this derivative, both experimentally \cite{Lom69,Hep74,Sie90} and theoretically. \cite{Pan04,Ter16,Loo19a} + +\emph{Formylfluoride.} For this formal intermediate between carbonylfluoride and formaldehyde, we note that the CCSDTQ/{\Pop} values are bracketed by their CC3 and CCSDT counterparts. The previous best estimates are likely the very +recent MRCI-F12 results of Pradhan and Brown who reported vertical transition energies of $6.03$ eV and $5.68$ eV for the $^1A''$ and $^3A''$ states, respectively. These energies obtained on the CCSD(T)-F12 ground-state geometries are only ca.~$0.05$ eV +larger than the present TBEs. Most other previous studies focussed on 0-0 energies of the lowest singlet state, \cite{Gid62,Fis69,Sta95b,Cra97,Fan01,Bok09,Loo18b,Loo19a,Pra19} and it is noteworthy that CC3 reproduces the experimental 0-0 energies +with high accuracy. \cite{Loo18b,Loo19a} Our TBE for the singlet state ($5.96$ eV) is much larger than the measured 0-0 peak ($4.64$ eV) \cite{Cra97} which is expected for a molecule undergoing an important geometrical relaxation after excitation. \cite{Sta95b} + +\emph{HCCl, HCF, and HSiF.} For these three compounds, the SCI calculations deliver values very close to the CC estimates. For \ce{HCCl}, a MRCI+Q/quintuple-$\zeta$ vertical transition energy, corrected for ground-state ZPVE effects, of $1.68$ eV was recently +reported. \cite{Sha15c} Given that the ZPVE energy at the MP2/{\AVTZ} level is $0.31$ eV, our TBE is basically equivalent to this recent result. For \ce{HSiF}, the most accurate previous estimate of the excitation energy is likely the CC3/{\AVTZ} $3.07$ eV value, +\cite{Chr02} which is extremely close to our TBE. For the records, Ehara and coworkers also investigated the 0-0 energies and excited-state geometries of these three systems at the SAC-CI level, \cite{Eha11} and experimental 0-0 energies of +$1.52$ eV (\ce{HCCl}), \cite{Cha95c} $2.14$ eV (\ce{HCF}), \cite{Kak81,Sch99} and $2.88$ eV (\ce{HSiF}), \cite{Har95} have been measured. + +\emph{HCP.} Phosphaethyne is a linear compound for which the CC series and the SCI values do converge rapidly and give equivalent results. Consequently, one can trust the TBEs listed in Table \ref{Table-1}. We nevertheless note that there is a +significant basis set effect for the $^1\Delta$ excited state that is downshifted by $0.05$ eV from {\AVTZ} to \emph{aug}-cc-pV5Z (see Table S1 in the SI). The two most refined previous theoretical works we are aware of have been performed at the +MRCI/double-$\zeta$ \cite{Nan00} and CC3/cc-pVQZ \cite{Ing06} levels of theory and respectively focussed on reproducing the experimental vibronic couplings and understanding the \ce{HCP -> HPC} isomerization process. However, +somehow surprisingly, we could not find recent estimates of the vertical transition energies for phosphaethyne, the previously published data being apparently of CASSCF quality. \cite{Gol93} There are, of course, experimental characterizations +of the 0-0 energies for several excited states of this compound. \cite{Her66} + +\emph{HPO and HPS.} The lowest excited state of HPO has been studied several times in the last twenty years, \cite{Lun95,Tac02,Lee07b,Eha11,Loo19a} whereas its sulfur analogue has only been considered more recently. \cite{Gri13b,Mok14,Meh18,Loo19a} In both cases, +refined MRCI calculations of the vibronic spectra have been performed \cite{Lee07b,Eha11,Gri13b,Mok14,Meh18} but few reported vertical transition energies. We are aware of a quite old CASPT2 estimate of $2.25$ eV for \ce{HPO}, \cite{Lun95} +and a recent MRCI vertical transition energy of $1.69$ eV (obtained with a very large basis set) for \ce{HPS}. \cite{Meh18} + +\emph{SiCl$_2$.} In this heavier analogue of dichlorocarbene, there are no strong methodological effects but the SCI convergence is shaky, especially for the triplet and we used a basis set extrapolated CCSDTQ value as TBE for this state. +Advanced calculations of the adiabatic energies \cite{Cha99} as well as experimental 0-0 energies \cite{Du91,Kar93b} can be found in the literature, the latter being $3.72$ and $2.35$ eV for the lowest singlet and triplet states, respectively. These +values are sightly larger than our vertical estimates. For the vertical singlet excitation, there is also a recent $4.06$ eV CCSD//CAM-B3LYP estimate, \cite{Ran16b} which slightly overshoots ours, consistent with the expected error +sign of CCSD. \cite{Sch08,Kan17,Loo18a} + +\emph{Silylidene.} One notes an excellent agreement between CCSDT, CCSDTQ, and FCI for this derivative. Our TBEs of $2.11$ eV and $3.78$ eV are again exceeding the experimental 0-0 energies of $1.88$ eV \cite{Smi03} +and $3.63$ eV, \cite{Har97b} as it should. The previous theoretical studies we are aware of have been performed with CISD(+Q), \cite{Hil97,Smi03} and CC3 \cite{Loo18b,Loo19a} methods and mainly discussed the 0-0 energies, for which an +excellent agreement with experiment was obtained by both approaches. + +\subsubsection{Benchmarks} + +Benchmarks using the TBEs obtained in the previous Section can be naturally done. As we consider closed-shell compounds, there is a large number of methods that one can evaluate. Here, we have chosen 15 popular wave function +methods for excited states (see \textit{Computational Details} and Table S2 in the SI for the raw data). The statistical result can be found in Figure \ref{Fig-1} and Table \ref{Table-2}. + +\renewcommand*{\arraystretch}{1.0} +\begin{table}[htp] +\scriptsize +\caption{Statistical values obtained by comparing the results of various methods to the TBE/{\AVTZ} values listed in Table \ref{Table-1}. We report the +mean signed error (MSE), mean absolute error (MAE), root-mean square error (RMSE), and standard deviation of the errors (SDE). All +quantities are given in eV and have been obtained with the {\AVTZ} basis set. TM and QC stand for the TURBOMOLE and Q-CHEM +definitions of the scaling factors, respectively. ADC(2.5) is the simple average of the ADC(2) and ADC(3) transition energies, as defined in Ref.~\citenum{Loo20b}. +``Count'' refers to the number of transitions computed for each method.} +\label{Table-2} +\begin{tabular}{lccccc} +\hline +Method & Count & MSE &MAE &RMSE &SDE \\ +\hline +CIS(D) &30&0.09 &0.14 &0.19 &0.16 \\ +EOM-MP2 &30&-0.06 &0.17 &0.22 &0.21 \\ +STEOM-CCSD &25&-0.10 &0.12 &0.14 &0.10 \\ +CC2 &30&0.07 &0.12 &0.15 &0.14 \\ +SOS-CC2 [TM] &30&0.17 &0.18 &0.20 &0.10 \\ +SCS-CC2 [TM] &30&0.14 &0.14 &0.16 &0.09 \\ +ADC(2) &30&-0.02 &0.15 &0.16 &0.17 \\ +SOS-ADC(2) [TM] &30&0.11 &0.13 &0.17 &0.14 \\ +SOS-ADC(2) [QC] &30&-0.04 &0.12 &0.14 &0.14 \\ +CCSD &30&0.03 &0.07 &0.08 &0.08 \\ +ADC(3) &30&-0.19 &0.24 &0.27 &0.19 \\ +ADC(2.5) &30&-0.11 &0.11 &0.13 &0.07 \\ +CCSDR(3) &19&0.01 &0.02 &0.02 &0.02 \\ +CCSDT-3 &19&0.01 &0.02 &0.02 &0.02 \\ +CC3 &30&0.00 &0.01 &0.02 &0.02 \\ +\hline + \end{tabular} + \end{table} + +\begin{figure*}[htp] + \includegraphics[scale=0.85,viewport=2.8cm 5.5cm 18.3cm 27.5cm,clip]{Figure-1.pdf} + \caption{Histograms of the error distribution (in eV) obtained with 15 theoretical methods, choosing the TBE/{\AVTZ} of Table \ref{Table-1} as references. + TM and QC stand for the TURBOMOLE and Q-CHEM definitions of the scaling factors, respectively. +Note the difference of scaling in the vertical axes.} + \label{Fig-1} +\end{figure*} + +Most of the conclusions that can be extracted from these benchmarks are consistent with recent analyses made in the field, \cite{Kan14,Taj16,Kan17,Loo18a,Loo19a,Loo20a,Taj20a,Loo20b} and we will therefore only briefly comment on the most +significant outcomes. First, one notes that CC3, which is an expensive approach, is superbly accurate and consistent with a trifling MSE and a tiny SDE, whereas both CCSDT-3 and CCSDR(3), for which only singlet excited states can be +evaluated with the current implementations, are also extremely satisfying with average errors well below the chemical accuracy threshold. This is unsurprisingly inline with the trends obtained for more ``standard'' organic compounds: CC +methods including (at least partially) contributions from the triples are trustworthy for the description of single excitations. \cite{Hat05c,Sau09,Wat13,Kan17,Loo18a,Loo19a,Sue19} Going down in the CC hierarchy, we find that CCSD slightly +overestimates the transition energies, but nevertheless provides very consistent estimates (SDE of $0.08$ eV), whereas CC2 is clearly less satisfying in terms of consistency (SDE of $0.14$ eV). Comparing with previous benchmarks, +\cite{Sch08,Car10,Wat13,Kan14,Jac17b,Kan17,Dut18,Jac18a,Loo18a,Loo20b} we can foresee that the CCSD overestimation will likely grow in larger compounds, whereas the CC2 accuracy should remain less affected by the system size. The SOS and SCS +variants of CC2 deliver larger MAE, with a clear overestimation (see Figure \ref{Fig-1}), but a smaller error dispersion than the standard CC2 method. The accuracy deterioration and the improved consistency of the spin-scaled CC2 +versions (w.r.t. standard CC2) is known, \cite{Goe10a,Jac15b,Taj20a} though some works reported that SOS-CC2 and SCS-CC2 can also improve the accuracy.\cite{Win13} STEOM-CCSD delivers results of roughly CC2 quality for the present set, whereas patterns +more alike the ones of CCSD have been previously obtained. \cite{Loo18a,Dut18,Loo20a} In the present case, both CIS(D) and EOM-MP2 [also denoted CCSD(2)], which are the two computationally lightest approaches, are also the ones +yielding the largest dispersions alongside quite significant MAEs. For EOM-MP2, similar outcomes were observed for valence excited states by Tajti and Szalay, \cite{Taj16} whereas the relatively poor performance of CIS(D) is well +documented. \cite{Goe10a,Jac15b,Loo18a,Loo20a} In the ADC series, we note that ADC(2) yields results only slightly less accurate than CC2 for a smaller computational cost, which is consistent with the conclusions of Dreuw's group, \cite{Har14} +whereas the SOS variant developed by the same group \cite{Kra13} has a slight edge over its TURBOMOLE variant. ADC(3) provides rather poor excitation energies, a trend we recently evidenced in other molecular sets. +\cite{Loo18a,Sue19,Loo20b} Finally, the very recently introduced ADC(2.5) scheme, which corresponds to the simple average of the ADC(2) and ADC(3) excitation energies, \cite{Loo20b} provides significantly more consistent estimates +than both ADC(2) or ADC(3), with a SDE of $0.07$ eV only compared to ca.~$0.18$ eV for the ``parent'' methods. ADC(2.5) can then be seen as a cost effective approach to improve upon ADC(3), at least for small compounds. + +\subsection{Radical set} + +\subsubsection{Reference values and comparison to literature} + +Let us now turn to radicals. As nicely summarized by Crawford fifteen years ago, \cite{Smi05b} electronic transitions in open-shell systems are more challenging, not only due to the more limited number of methods and codes available for treating them +(as compared to closed-shell molecules), but also because: (i) strong spin contamination can take place with ``low''-level methods; (ii) large contributions from doubly-excited configurations are quite common; and (iii) basis set effects can be +very large, meaning that reaching the CBS limit can be laborious. At the CCSD level for instance, significant differences between U and RO transition energies can sometimes be observed. \cite{Smi05b} This is why our results, listed in Table \ref{Table-3}, +use as computationally-lightest approach (U)CCSDT, so that the wave function is robust enough in order to mitigate the two former issues for most of the considered transitions. As can be seen in the {\Pop} and {\AVDZ} columns of Table \ref{Table-3}, +one generally finds an excellent agreement between the various CC estimates and their FCI counterparts, UCCSDT being already extremely accurate except in specific cases (such as the $^2\Sigma^+$ excited state of \ce{CO+}). This overall consistency +indicates yet again that one can trust the present TBEs. \hl{Figure S2 in the SI provides histograms of the errors obtained when comparing CCSDT results obtained with 6-31+G(d), \emph{aug}-cc-pVDZ and \emph{aug}-cc-pVTZ to their \emph{aug}-cc-pVQZ +counterparts. While some large errors can be noticed with the Pople basis set, one notes a relatively satisfying behavior of \emph{aug}-cc-pVDZ. More importantly, the accuracy of \emph{aug}-cc-pVTZ is clearly confirmed.} +We also underline that, except for diatomics, UCCSDT calculations performed with diffuse basis sets on open-shell molecules are quite rare in the literature (see below), and the same obviously holds for higher-order CC. As for the exotic set, +we do not intend here to provide an exhaustive list of previous works, but rather to pinpoint a few interesting comparisons with earlier accurate estimates. + +%%% TABLE 3 %%% +\begin{table*}[htp] +\scriptsize +\caption{Excitation energies (in eV) of the radical set obtained within the FC approximation. For each state, we report, on the left hand side, the TBE/{\AVTZ} excitation energy obtained directly at the FCI level (except otherwise stated). The TBE/CBS excitation energy is obtained with the largest affordable basis set (see footnotes). On the right hand side, one finds the transition energies computed at various levels of theory. T, TQ, and TQP stand for UCCSDT, UCCSDTQ, and UCCSDTQP, respectively.} +\label{Table-3} +\vspace{-0.3 cm} +\begin{tabular}{ll|ll|p{.36cm}p{.36cm}p{.36cm}p{1.0cm}|p{.36cm}p{.36cm}p{.36cm}p{1.0cm}|p{.36cm}p{.36cm}p{1.0cm}|p{.36cm}p{.36cm}p{1.0cm}} +\hline + & & AVTZ & CBS & \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ} & \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{\AVQZ} \\ + & & TBE & TBE & T & TQ & TQP & FCI & T & TQ & TQP & FCI & T & TQ & FCI & T & TQ & FCI \\ +\hline +Allyl &$^2B_1$ &3.39$^a$& & 3.46& 3.44& & 3.42$\pm$0.02 &3.46& & & 3.44$\pm$0.04&3.43 & & & & \\%Valence + &$^2A_1$ &4.99$^a$& & 5.16& 5.14& & 5.18$\pm$0.01 &4.88& & & 4.91$\pm$0.04&4.97 & & & & \\%Rydberg +\ce{BeF} &$^2\Pi$ &4.14 &4.13$^b$& 4.29& 4.28& 4.28& 4.28$\pm$0.00 &4.21& 4.20& 4.20 & 4.20$\pm$0.09 &4.15& 4.15& 4.14$\pm$0.01 & 4.14& & 4.13$\pm$0.01 \\%Vale + &$^2\Sigma^+$ &6.21 & & 6.32& 6.31& 6.31& 6.32$\pm$0.00 &6.30& 6.29& 6.29 & 6.29$\pm$0.00 &6.23& 6.22& 6.21$\pm$0.02 & & & \\%Rydb +\ce{BeH} &$^2\Pi$ &2.49 &2.48$^b$& 2.53& 2.53& 2.53& 2.53$\pm$0.00 &2.52& 2.52& 2.52& 2.52$\pm$0.00 &2.49& 2.49& 2.49$\pm$0.00 & 2.48& 2.48& 2.48$\pm$0.00 \\%Valence + &$^2\Pi$ &6.46 &6.46$^b$& 6.42& 6.42& 6.42& 6.42$\pm$0.00 &6.43& 6.43& 6.43& 6.43$\pm$0.00 &6.45& 6.46& 6.46$\pm$0.00 & 6.46& 6.46& 6.46$\pm$0.00 \\%Rydberg +\ce{BH2} &$^2B_1$ &1.18 &1.18$^c$& 1.19& 1.19& 1.19& 1.19$\pm$0.00 &1.21& 1.21& 1.21& 1.21$\pm$0.00 &1.18& 1.18& 1.18$\pm$0.01 & 1.18& 1.18& 1.18$\pm$0.00 \\%V +\ce{CH} &$^2\Delta$ &2.91 &2.90$^c$& 3.07& 3.05& 3.05& 3.05$\pm$0.00 &3.01& 2.99& 2.99& 2.99$\pm$0.00 &2.94& 2.91& 2.91$\pm$0.00 & 2.93& 2.90& 2.90$\pm$0.00 \\%V + &$^2\Sigma^-$ &3.29 &3.28$^c$& 3.36& 3.35& 3.35& 3.35$\pm$0.00 &3.34& 3.32& 3.32& 3.32$\pm$0.00 &3.31& 3.29& 3.29$\pm$0.00 & 3.30& 3.29& 3.28$\pm$0.01 \\%??? + &$^2\Sigma^+$ &3.98 &3.96$^c$& 4.12& 4.10& 4.10& 4.09$\pm$0.00 &4.07& 4.04& 4.04& 4.03$\pm$0.00 &4.03& 3.98& 3.98$\pm$0.00 & 4.01& 3.97& 3.96$\pm$0.01 \\%V +\ce{CH3} &$^2A_1'$ &5.85 &5.88$^c$& 6.00& 6.00& 6.00& 6.00$\pm$0.00 &5.78& 5.79& 5.79& 5.79$\pm$0.00 &5.86& 5.86& 5.85$\pm$0.01 & 5.88& & 5.88$\pm$0.00 \\%R/3s ?? + &$^2E'$ &6.96 &6.96$^c$& 7.28& 7.28& 7.28& 7.28$\pm$0.00 &7.01& 7.02& 7.02& 7.01$\pm$0.00 &6.97& 6.97& 6.96$\pm$0.01 & 6.96& & 6.96$\pm$0.00 \\%R 3p ? Ou Val ? + &$^2E'$ &7.18 &7.17$^d$& 7.43& 7.43& 7.43& 7.43$\pm$0.00 &7.17& 7.18& 7.18& 7.18$\pm$0.00 &7.19& 7.19& 7.18$\pm$0.02 & 7.19& & \\%Val ou R 3p ? + &$^2A_2''$ &7.65 &7.48$^d$& 7.81& 7.81& 7.81& 7.81$\pm$0.00 &7.76& 7.76& 7.76& 7.76$\pm$0.00 &7.65& 7.66& 7.65$\pm$0.01 & 7.57& & \\%R 3p +\ce{CN} &$^2\Pi$ &1.34 &1.33$^b$& 1.44& 1.41& 1.41& 1.40$\pm$0.00 &1.42& 1.39& 1.38 & 1.38$\pm$0.00 &1.38& 1.35 & 1.34$\pm$0.01 & 1.38& & 1.33$\pm$0.01 \\%V + &$^2\Sigma^+$ &3.22 &3.21$^b$& 3.24& 3.23& 3.23& 3.23$\pm$0.01 &3.25& 3.23& 3.23 & 3.23$\pm$0.00 &3.25& 3.22 & 3.22$\pm$0.00 & 3.25& & 3.21$\pm$0.00 \\%V +\ce{CNO} &$^2\Sigma^+$ &1.61 &1.61$^e$& 1.66& 1.59& & 1.57$\pm$0.00 &1.66& 1.59 & & 1.58$\pm$0.00 &1.71& & 1.61$\pm$0.01 & 1.71 & & \\% + &$^2\Pi$ &5.49$^a$&5.50$^f$& 5.62& 5.56& & 5.54$\pm$0.02 &5.59& 5.53& & 5.49$\pm$0.05 &5.57& & & 5.58 & & \\% +\ce{CON} &$^2\Pi$$^g$ &3.53$^h$& & 3.54 & 3.50 & & 3.53$\pm$0.00 &3.55& & & 3.54$\pm$0.01 &3.54& & & & \\%pi-pi + &$^2\Sigma^+$ $^g$ &\hl{3.86}$^i$& & 4.04 & 3.79& & &4.05& & & &\hl{4.12}& & & & \\%n-pi +\ce{CO+} &$^2\Pi$ &3.28 &3.26$^b$& 3.30& 3.33& 3.33& 3.33$\pm$0.00 &3.30& 3.33& 3.33 & 3.33$\pm$0.00 &3.26& 3.28 & 3.28$\pm$0.00 & 3.27& & 3.26$\pm$0.00 \\%V + &$^2\Sigma^+$ &5.81 &5.80$^b$& 5.69& 5.79& 5.82& 5.82$\pm$0.00 &5.78& 5.87& 5.89 & 5.90$\pm$0.00 &5.70& 5.78 & 5.81$\pm$0.00 & 5.72& & 5.80$\pm$0.00 \\%R +\ce{F2BO} &$^2B_1$ &0.73$^h$& & 0.73& & & 0.72$\pm$0.00 &0.72& & & 0.74$\pm$0.02 &0.71& & & & & \\%V p-n + &$^2A_1$ &2.80$^h$& & 2.85& & & 2.87$\pm$0.00 &2.86& & & 2.88$\pm$0.00 &2.78& & & & & \\%V sigma-n +\ce{F2BS} &$^2B_1$ &0.51$^h$& & 0.49& & & 0.48$\pm$0.00 &0.50& & & 0.53$\pm$0.00 &0.48& & & & & \\%V p-n + &$^2A_1$ &2.99$^h$& & 3.07& & & 3.06$\pm$0.03 &2.96& & & 3.02$\pm$0.01 &2.93& & & & & \\%V sigma-n +\ce{H2BO} &$^2B_1$ &2.15 &2.14$^e$& 2.27& 2.28& 2.28& 2.28$\pm$0.00 &2.23& 2.23& & 2.23$\pm$0.00 &2.17& & 2.15$\pm$0.01 & 2.16& & \\%V p-n + &$^2A_1$ &3.49 &3.49$^e$& 3.62& 3.62& 3.62& 3.62$\pm$0.00 &3.61& 3.61& & 3.60$\pm$0.01 &3.51& & 3.49$\pm$0.01 & 3.51& & \\%V sigma-n +\ce{HCO} &$^2A''$ &2.09 &2.09$^e$& 2.18& 2.17& 2.18& 2.17$\pm$0.01 &2.12& 2.12& & 2.13$\pm$0.01 &2.10& & 2.09$\pm$0.01 & 2.10& & \\ %Valence, n-pi + &$^2A'$ &5.45$^h$&5.49$^j$& 5.45& 5.47& 5.47& 5.47$\pm$0.00 &5.32& 5.33& & 5.33$\pm$0.01 &5.44& & 5.42$\pm$0.07 & 5.48& & \\%Rydberg 3s +\ce{HOC} &$^2A''$ &0.92 &0.91$^e$& 0.99& 0.99& 0.99& 0.99$\pm$0.00 &0.96& 0.96& & 0.96$\pm$0.00 &0.93& & 0.92$\pm$0.00 & 0.92& & \\%??, cfr papier +\ce{H2PO} &$^2A''$ &2.80 &2.83$^e$& 2.85& 2.86& 2.86 & 2.88$\pm$0.01 &2.80& 2.82 & & 2.82$\pm$0.02 &2.81& & 2.80$\pm$0.02 & 2.84& & \\%Val, n-pi* + &$^2A'$ &4.21$^h$&4.22$^j$& 4.30& 4.30& 4.30& 4.31$\pm$0.00 &4.28& 4.28& & 4.28$\pm$0.02 &4.21& & 4.19$\pm$0.04 & 4.22& & \\%Val, pi-pi* +\ce{H2PS} &$^2A''$ &1.16 &1.18$^e$ & 1.10& 1.10& 1.10& 1.11$\pm$0.00 &1.16& 1.16 & & 1.17$\pm$0.00 &1.15& & 1.16$\pm$0.01 & 1.17& & \\%Val, n-pi* + &$^2A'$ &2.72 &2.71$^e$ & 2.88& 2.87& 2.87& 2.87$\pm$0.00 &2.81& 2.80 & & 2.80$\pm$0.00 &2.75& & 2.72$\pm$0.02 & 2.74& & \\%Val, pi-pi* +\ce{NCO} &$^2\Sigma^+$ &2.89$^h$&2.89$^j$& 2.87& 2.87& & 2.88$\pm$0.00 &2.87& 2.86 & & 2.89$\pm$0.02 &2.87& & 2.83$\pm$0.05 & 2.87 & & \\ + &$^2\Pi$ &4.73$^h$&4.74$^j$& 4.80& 4.76& & 4.76$\pm$0.00 &4.80& 4.76 & & 4.76$\pm$0.01 &4.77& & 4.70$\pm$0.04 & 4.78 & & \\ +\ce{NH2} &$^2A_1$ &2.12 &2.11$^c$ & 2.19& 2.18& 2.18& 2.18$\pm$0.00 &2.15& 2.15& 2.15& 2.14$\pm$0.00 &2.12& 2.12& 2.12$\pm$0.00 & 2.11& 2.11 & 2.11$\pm$0.00\\%V +Nitromethyl &$^2B_2$ &2.05$^k$& & 2.10& & & &2.04& & & &2.05& & & & & \\ + &$^2A_2$ &2.38$^k$& & 2.40& & & 2.39$\pm$0.01 &2.39& & & &2.38& & & & & \\ + &$^2A_1$ &2.56$^k$& & 2.64& & & &2.58& & & &2.56& & & & & \\ + &$^2B_1$ &5.35$^k$& & 5.48& & & &5.39& & & &5.35& & & & & \\ +\ce{NO} &$^2\Sigma^+$&6.13 &6.12$^e$& 6.12& 6.11& 6.11& 6.11$\pm$0.00 &6.03& 6.02& 6.02& 6.03$\pm$0.01 &6.13& 6.12& 6.13$\pm$0.02 & 6.12 & & \\%R3s + &$^2\Sigma^+$ &7.29$^l$&7.21$^m$& 7.59& 7.59& 7.59& &7.34& 7.34& 7.34& &7.29& 7.29& & 7.21 & & \\%R3p +\ce{OH} &$^2\Sigma^+$ &4.10 &4.09$^c$& 4.28& 4.28& 4.28& 4.28$\pm$0.00 &4.16& 4.16& 4.16& 4.16$\pm$0.00 &4.12& 4.12& 4.10$\pm$0.01 & 4.11& 4.10& 4.10$\pm$0.00\\%V + &$^2\Sigma^-$ &8.02 &8.11$^c$& 8.83& 8.83& 8.83& 8.83$\pm$0.00 &7.88& 7.88& 7.88& 7.88$\pm$0.00 &8.04& 8.02& 8.02$\pm$0.00 & 8.10& 8.09& 8.09$\pm$0.00\\%VSigma ?? +\ce{PH2} &$^2A_1$ &2.77 &2.76$^c$& 2.90& 2.90& 2.90& 2.90$\pm$0.00 &2.79& 2.79& 2.79& 2.79$\pm$0.00 &2.77& 2.77& 2.77$\pm$0.00 & 2.76& 2.76 & 2.76$\pm$0.00\\%V +Vinyl &$^2A''$ &3.26 & & 3.45& 3.43& 3.43& 3.43$\pm$0.00 &3.36& 3.34& & 3.35$\pm$0.00 &3.31& & 3.26$\pm$0.02 & & & \\%V:pi-n + &$^2A''$ &4.69 & & 4.98& 4.96& 4.96& 4.96$\pm$0.00 &4.80& & & 4.78$\pm$0.01 &4.73& & 4.69$\pm$0.02 & \\%V: n-pi* + &$^2A'$$^g$ &5.60 & & 5.83 & 5.75 & 5.75& 5.74$\pm$0.01 &5.75& 5.67& & 5.68$\pm$0.00 &5.74 & & 5.60$\pm$0.01 & \\%V: pipi* + &$^2A'$ &6.20$^a$& & 6.50 & 6.48 &\hl{6.48} & 6.49$\pm$0.01 &6.15& 6.14& & & 6.21& & & \\%Ryd +\hline +\end{tabular} +\vspace{-0.3 cm} +\begin{flushleft} +$^a${FCI/{\Pop} value corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\Pop};} +$^b${FCI/{\AVQZ} value;} +$^c${FCI/{\AVQZ} value corrected by the difference between CCSDT/{\AVFZ} and CCSDT/{\AVQZ};} +$^d${FCI/{\AVTZ} value corrected by the difference between CCSDT/{\AVFZ} and CCSDT/{\AVTZ};} +$^e${FCI/{\AVTZ} value corrected by the difference between CCSDT/{\AVQZ} and CCSDT/{\AVTZ};} +$^f${FCI/{\Pop} value corrected by the difference between CCSDT/{\AVQZ} and CCSDT/{\Pop};} +$^g${For these challenging states, ROCC rather than UCC is used.} +$^h${FCI/{\AVDZ} value corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\AVDZ};} +$^i${CCSDTQ/{\Pop} value corrected by the difference between CCSDT/{\AVTZ} and CCSDT/{\Pop};} +$^j${FCI/{\AVDZ} value corrected by the difference between CCSDT/{\AVQZ} and CCSDT/{\AVDZ};} +$^k${CCSDT/{\AVTZ} value;} +$^l${CCSDTQ/{\AVTZ} value;} +$^m${CCSDTQ/{\AVTZ} value corrected by the difference between CCSDT/{\AVQZ} and CCSDT/{\AVTZ}.} +\end{flushleft} +\end{table*} +%%% %%% %%% %%% + +\emph{Allyl.} For the lowest valence ($B_1$) and Rydberg ($A_1$) transitions of the allyl radical, the previous TBEs are likely the ROCC3 $3.44$ and $4.94$ eV vertical transition energies obtained by the Crawford group with the {\AVTZ} basis further +augmented with molecule-centered functions (mcf). \cite{Mac10} For the lowest state, a very similar value of $3.43$ eV was obtained at the ROCC3 level without mcf. \cite{Loo19a} The present work is the first to report +CCSDT and CCSDTQ results. They clearly show that these previous ROCC3 estimates are very accurate. In addition, our TBEs of $3.39$ and $4.99$ eV are reasonably consistent with earlier CASPT2 ($3.32$ and $5.11$ eV) +\cite{Aqu03b} and MRCI ($3.32$ and $4.68$ eV) \cite{Gas10} data. The experimental 0-0 energies have been reported to be $3.07$ eV, \cite{Cas06c} and $4.97$ eV \cite{Gas09,Gas10} for the $^2B_1$ and $^2A_1$ states, respectively. +The fact that the experimental $T_0$ value is very close to the computed vertical transition energy of the second state is rather surprising, but remains unchanged with the present work. + +\emph{BeF.} In this compound, CCSDT delivers transition energies in very good agreement with FCI (and higher CC levels), but one notices a non-negligible basis set effect for the second transition of Rydberg character. This transition +becomes significantly mixed in very large basis sets, making a clear attribution difficult. For this derivative (and other diatomics), experimental vertical transition energies can be calculated by analyzing the experimental spectroscopic +constants. \cite{Mau95} Our TBE/{\AVTZ} values of $4.14$ and $6.21$ eV are obviously close to these measured values of $4.14$ and $6.16$ eV. \cite{Mau95} For the lowest state, a previous MRCI value of $4.23$ eV can be +found in the literature. \cite{Orn92} There is also a recent evaluation of the adiabatic energies for numerous excited states at the MRCI+Q level. \cite{Elk17} + +\emph{BeH.} The convergences with respect to both the CC excitation order and the basis set size is extremely fast for this five-electron system. A previous study reports FCI values for many excited states \cite{Pit08} and, in particular, excitation energies of $2.53$ and $6.30$ eV +for the two $^2\Pi$ states considered herein. The experimental vertical transition energies are $2.48$ and $6.32$ eV. \cite{Mau95} Our larger value associated with the second transition is likely a consequence of the UCCSD(T) +geometry, which delivers a slightly shorter bond length ($1.321$ \emph{vs} $1.327$ \AA\ experimentally). + +\emph{BH$_2$, NH$_2$, and PH$_2$.} In these three related compounds, convergence with respect to the CC excitation order and basis set size is also very fast, so that accurate estimates can be easily produced for the lowest-lying transition: +With the {\AVTZ} basis set, near-CBS excitation energies of $1.18$, $2.12$ and $2.77$ eV for the boron, nitrogen, and phosphorus derivative are respectively obtained. For \ce{BH2}, a previous MRCI estimate of $1.10$ eV is available in the literature. \cite{Per95} +We note that, for \ce{BH2}, the geometry relaxation of the bent ground state structure would lead to a linear geometry in its lowest excited state, \cite{Sun15d} a phenomenon that was extensively studied both experimentally and +theoretically (see Ref.~\citenum{Sun15d} and references therein). For \ce{NH2}, a vertical estimate of $2.18$ eV was reported by Szalay and Gauss using a CCSD approach including ``pseudo'' triple excitations, \cite{Sza00} and +high-order CC calculations have been latter performed by Kallay and Gauss to investigate the structures and energetics of the ground and excited states. \cite{Kal03,Kal04} For \ce{PH2}, the most detailed \emph{ab initio} studies +that are available in the literature focus exclusively on the 0-0 energies and rovibronic spectra, \cite{Woo01,Yur06,Jak06} except for a recent report listing a ROCC3 vertical transition energy of $2.75$ eV, \cite{Loo19a} obviously close to present TBE. + +\emph{CH.} For the three considered transitions, the CCSDT values are slightly too large, whereas the basis set effects are rather usual, with nearly converged results for the {\AVTZ} basis set. Although we consider a theoretical geometry, our basis set corrected +TBEs of $2.90$, $3.28$, and $3.96$ eV for the $^2\Delta$, $^2\Sigma^-$, and $^2\Sigma^+$ states are all extremely close to the vertical experimental values of $2.88$, $3.26$ and $3.94$ eV. \cite{Mau95,Sli05} +There are many previous works on the \ce{CH} radical and it is interesting to mention that the ROCCSD values are $3.21$, $4.25$, and $5.22$ eV for the same three states, \cite{Sza00} whereas the +corresponding ROCC3 results are $3.16$, $3.58$, and $4.47$ eV; \cite{Smi05b} the ROCC(2,3) excitation energies are $2.97$, $3.33$, and $4.06$ eV. \cite{Sli05} This clearly illustrates the challenge of reaching accurate values for +the second and third transitions with ``low-order'' methods. For \ce{CH}, high-order CC calculations of the adiabatic energies and other properties are also available in the literature. \cite{Hir04,Fan07} + +\emph{CH$_3$.} For the methyl radical, the convergence of the CC excitation energies and the near-perfect agreement between CC and FCI is worth noting. +Nonetheless, large basis set effects are present for these transition energies, especially for the high-lying $^2A_2''$ +state for which the {\AVTZ} excitation energy is still far from being converged basis set wise. Our TBEs, including corrections up to quintuple-$\zeta$ are: $5.88$, $6.96$, $7.17$, and $7.48$ eV for the four lowest transitions. These values can be compared +to the previous MRCI estimates \cite{Meb97b,Zan16} of $5.86$ ($5.91$), $6.95$ ($7.03$), $7.13$ (--) and $7.37$ (7.66) eV reported in Ref.~\citenum{Meb97b} (\citenum{Zan16}). The experimental $T_0$ value is $5.73$ eV for the +$^2A_1'$ state, \cite{Her66,Set03b} whereas the experimental $T_e$ value is $7.43$ eV for the $^2A_2''$ state, \cite{Hud83,Fu05} both slightly below our FCI vertical estimates. + +\emph{CN.} Both methodological and basis set effects are firmly under control for the cyano radical, so that our FCI/{\AVTZ} results of $1.34$ and $3.22$ eV for the lowest excited states are likely very accurate for the considered geometry. +These values are indeed close to the experimental energies of $1.32$ and $3.22$ eV. \cite{Mau95} One can find careful MRCI studies, \cite{Yaz05,Shi11} as well as an extensive benchmark \cite{Bao17} +for the adiabatic energies of the \ce{CN} radical. + +\emph{CNO, CON, and NCO.} Inspired by a previous investigation, \cite{Yaz05} we have evaluated the two lowest doublet transitions in these three linear isomers. For \ce{CNO} --- the second most stable isomer --- one notes non-negligible +drops of the transition energies going from CCSDT to CCSDTQ, the latter theory providing data in perfect match with the FCI results. Our TBEs of $1.61$ eV ($^2\Sigma^+$) and $5.50$ eV ($^2\Pi$), do compare very favorably with the +corresponding MRCI+Q results of $1.66$ and $5.50$ eV, respectively. \cite{Yaz05} For the former transition, there is also a ROCC3 vertical transition energy of $1.71$ eV \cite{Loo19a} and a detailed rovibronic +investigation \cite{Leo08} available in the literature. The data are much scarcer for \ce{CON}, and the only previous work we are aware of reports potential energy surfaces without listing explicitly the transition energies. \cite{Yaz05} +For \ce{CON}, we have performed multi-reference calculations to identify the lowest states (see Table S4 in the SI). The NEVPT2 calculations locate the $^2\Pi$ and $^2\Sigma^+$ transitions at $3.52$ and $3.81$ eV, respectively, +similar values being obtained with both CASPT2 and MRCI. As can be seen in Table \ref{Table-3} the FCI-based estimate of $3.53$ eV for the former transition is extremely consistent. For the latter transition, the difference +between CCSDT and CCSDTQ energies is as large as -0.25 eV, suggesting that further corrections would be required. Nevertheless, our CC-derived TBE of $3.86$ eV is rather consistent with the NEVPT2 and MRCI values. +For \ce{NCO}, the most stable of the three isomers, the basis set effects are trifling, but CCSDTQ is again mandatory in order to obtain a very accurate transition energy for the $^2\Pi$ state. This compound was studied previously at the +MRCI+Q level, a method which delivers respective vertical transition energies of $2.89$ and $4.68$ eV for the $^2\Sigma^+$ and $^2\Pi$ states, \cite{Yaz05} whereas the ROCC3/{\AVTZ} transition energy of +the lowest excited state is $2.83$ eV. \cite{Loo19a} The measured experimental 0-0 energies are $2.82$, \cite{Wu92} and $3.94$ eV. \cite{Dix60} All these data are quite consistent with our new values of $2.89$ and $4.74$ eV. + +\emph{CO$^+$.} Our FCI/{\AVQZ} values for the $^2\Pi$ and $^2\Sigma^+$ transitions, $3.26$ and $5.80$ eV, are clearly matching the experimental values of $3.26$ and $5.81$ eV. \cite{Mau95} While +basis set effects are rather standard for this radical cation, it is noteworthy that the CC expansion converges slowly for the Rydberg $^2\Sigma^+$ transition: one needs CCSDTQP to be within $0.01$ eV of the +FCI result! Nonetheless, previous ROCC3 ($3.29$ and $5.73$ eV) \cite{Smi05b} and ROCC(2,3) data ($3.35$ and $5.81$ eV), \cite{Sli05} also fall within $\pm0.10$ eV of the present TBEs. + +\emph{F$_2$BO and F$_2$BS.} These two radicals present a very low-lying $\pi-n$ transition, that is described very similarly by all basis sets used in Table \ref{Table-3}. For these transitions our +TBEs are $0.73$ (\ce{F2BO}) and $0.51$ (\ce{F2BS}) eV, whereas, for the second transition of $\sigma-n$ nature, our TBEs are $2.80$ (F$_2$BO) and $2.99$ (\ce{F2BS}) eV. +For these two compounds, the most advanced previous calculations are likely the ROCC3/{\AVTZ} values of $0.71$ and $2.78$ eV (F$_2$BO), and $0.47$ and $2.93$ eV (F$_2$BS) +obtained by some of us in a recent study. \cite{Loo19a} For the former radical, these values are also very close to earlier CASPT2 ($0.70$ and $2.93$ eV) \cite{Bar08b} and SAC-CI ($0.73$ and $2.89$ eV) \cite{Li18b} estimates. +The $T_0$ energies of these two states were both measured recently as well: $0.65$ and $2.78$ eV for the oxygen derivative, \cite{Gri14} and $0.44$ and $2.87$ eV for the sulfur radical. \cite{Jin15} These two +works and an earlier study by the same group, \cite{Clo14} also provide advanced theoretical studies of both the 0-0 transitions and vibronic couplings. + +\emph{H$_2$BO.} This lighter analogue of \ce{F2BO} remains to be detected experimentally, but its excited states have been studied twice with \emph{ab initio} theoretical methods, \cite{Clo14,Li18b} the most recent SAC-CI estimates for +the lowest-lying transitions being $2.08$ and $3.49$ eV. \cite{Li18b} These SAC-CI excitation energies are within $0.10$ eV of our FCI-based TBEs. + +\emph{HCO and HOC (formyl and isoformyl).} For the formyl radical, our TBEs are $2.09$ and $5.49$ eV. Kus and Bartlett reported CCSDT/6-311++G(d,p) transition energies of $2.17$ and $5.29$ eV (likely the best vertical estimates available previously), \cite{Kus08} obviously close to ours +for the former valence transition. We are also aware of earlier CASPT2 estimates of $2.07$ and $5.45$ eV for these two states, \cite{Ser98} that happen to be within +$\pm0.04$ eV of our TBEs. There are detailed studies of the potential energy surfaces for the ground and lowest excited states of \ce{HCO}. \cite{Nde16} For isoformyl, the convergence with respect to the basis set +is fast and the lowest excited state is well converged with our FCI approach. Hence, we propose a safe TBE of $0.91$ eV for the lowest vertical excitation. Most previous studies did not, once more, discuss +vertical transition energies. However, we are aware of a recent $0.87$ eV CC estimate for the adiabatic energy obtained with a large basis set. \cite{Mor15} + +\emph{H$_2$PO and H$_2$PS.} These two radical homologues of formaldehyde are puckered in their ground state, and CCSDT is already giving very accurate estimates. Indeed, the CCSDT values are consistent with their FCI counterparts, +and one likely needs a triple-$\zeta$ basis set to be close to convergence. The only previous experimental and theoretical studies we are aware of for these two compounds are rather recent. \cite{Gha11,Gri11b,Loo19a} +They reported: (i) CCSD/{\AVTZ} adiabatic energies of $1.42$ and $3.32$ eV for \ce{H2PO}, \cite{Gha11} and $0.57$ and $2.58$ eV for its sulfur counterpart; \cite{Gri11b} (ii), ROCC3 vertical transitions +to the lowest $^2A'$ states of $4.35$ eV (\ce{H2PO}) and $2.78$ eV (\ce{H2PS}). \cite{Loo19a} The latter are obviously compatible with the present data. + +\emph{Nitromethyl.} For this (comparatively) large derivative, even the UCCSDT/{\AVTZ} calculations are a challenge in terms of computational resources. The calculations converge too slowly with the number of determinants +to ensure valuable FCI extrapolations, except for the second state for which the CCSDT estimate falls within the extrapolation error bar. Fortunately, for all transitions, the difference between ROCC3 and UCCSDT estimates are small, +and we can safely propose our CCSDT values as references. These values of $2.05$, $2.38$, $2.56$, and $5.35$ eV do agree rather well with the 2005 ROCC3/Sadlej-TZ estimates of $2.03$, $2.41$, $2.53$ and $5.28$ eV, \cite{Smi05b} +that remain the most advances carried out previously to the very best of our knowledge. Retrospectively, the MRCI excitation energies of $1.25$ and $1.52$ eV for the two lowest states seem way too low. \cite{Cai94} The measured photoelectron +spectrum of the related anion indicates the presence of the $^2A_2$ transition at $1.59$ eV in the radical, \cite{Met91} whereas a rough estimate of $4.25$ eV can also be deduced from experimental data for the $^2B_1$ state. +\cite{Cyr93} We trust that the TBEs given in Table \ref{Table-3} are more trustworthy estimates of the vertical transition energies than these indirect experimental transition energies. + +\emph{NO.} This highly reactive radical is unsurprisingly quite difficult to capture with theoretical approaches and our current TBEs of $6.12$ and $7.21$ eV for the two lowest Rydberg states +are significantly above the vertical experimental energies of $5.93$ and $7.03$ eV. \cite{Mau95} Our geometry is associated with a \ce{NO} bond distance of $1.149$ \AA\, slightly larger than the experimental value of $1.115$ \AA. Moreover, +basis set convergence is slow, so that a quadruple-$\zeta$ basis might still be insufficient to be close to the CBS limit for the second excited state. + +\emph{OH.} For \ce{OH}, the convergence of the CC energy with respect to the excitation degree is extremely fast, but the basis set effects are non-negligible. Our TBEs are $4.09$ and $8.11$ eV for the $^2\Sigma^+$ and $^2\Sigma^-$ transitions, respectively. The +former value compares very nicely with the experimental one ($4.08$ eV), \cite{Mau95} and is smaller than previous MRCI estimates of $4.27$ \cite{For91} and $4.22$ eV. \cite{Sza00} In contrast, for the $^2\Sigma^-$ +transition, our estimate is higher than a previously reported value of $7.87$ eV. \cite{For91} + +\emph{Vinyl.} For this final radical, we considered four states, two in each spatial symmetry. For the lowest transition of $\pi \rightarrow n$ nature, our FCI/{\AVTZ} result is $3.26\pm0.02$ eV, and one can find +many previous calculations yielding similar transition energies: $3.17$ (MRCI), \cite{Wan96b} $3.24$ (MRCI), \cite{Meb97} $3.31$ (CCSD), \cite{Koz06} and $3.30$ eV (CC3), \cite{Loo19a} whereas the measured 0-0 +energy is $2.49$ eV. \cite{Pib99} For the second transition of the same $A''$ symmetry and of $n \rightarrow \pi^\star$ character, the previous theoretical values we are aware of are $4.78$ eV (MRCI) \cite{Meb97} and $4.93$ eV (CCSD). \cite{Koz06} +Our TBE of $4.69$ eV is lower. The lowest $^2A'$ transition is a tricky valence excitation of $\pi \rightarrow \pi^\star$ character with a significant multi-excitation character, +and we decided to use ROCC for this specific case. It is clear from Table \ref{Table-3} that one needs to go as high as CCSDTQ to be close to FCI. Our TBE of $5.60$ eV can be compared to previous +estimates of $5.58$ eV (MRCI) \cite{Meb97} or $5.60$ eV (spin-flip CCSD), \cite{Koz06} which clearly highlights the fantastic accuracy of the spin-flip approach for such transition. Eventually, the last transition of Rydberg character is +easier to describe at the CC level, with our TBE of $6.20$ eV again close to previously reported results: $6.25$ (MRCI) \cite{Meb97} and $6.31$ eV (CCSD). \cite{Koz06} + +\subsubsection{Benchmarks} + +As for the exotic set, we have used our TBEs/{\AVTZ} to perform benchmarks of ``lower-order'' methods, and we have especially compared the U and RO versions of CCSD and CC3, considering all transition energies +listed in Table \ref{Table-3} (except three particularly challenging ones that have been omitted, see footnote $g$ in the corresponding Table). The raw data are listed in Table S3 of the SI, whereas Table \ref{Table-4} and Figure \ref{Fig-2} +gathers the associated statistical data. As expected from previous works, \cite{Smi05b,Koz06,Loo19a} the excitation energy errors associated with these doublet-doublet transitions in open-shell molecules tend to be larger than for closed-shell systems. Indeed, we note that (i) CCSD overshoots by more than 1 eV the +transition energies of the second and third excited states of CH; (ii) the MAE obtained with CC3 is $0.05$ eV, five times larger than in the exotic set; and (iii) the error dispersion is obviously larger in Figure \ref{Fig-2} +than in Figure \ref{Fig-1}. This confirms that accurately describing doublet-doublet transition energies is very challenging. On a more positive note, we observe that the statistical results are improved by using a RO starting +point instead of the usual U approximation, an effect particularly significant at the CCSD level. + +\renewcommand*{\arraystretch}{1.0} +\begin{table}[htp] +\scriptsize +\caption{Statistical values obtained by comparing the results of various methods to the TBE/{\AVTZ} reported in Table S3. See caption of Table \ref{Table-2} for more details.} +\label{Table-4} +\begin{tabular}{lccccc} +\hline +Method & Count & MSE &MAE &RMSE &SDE \\ +\hline +UCCSD &48 & 0.19 &0.20 &0.35 &0.30 \\ +ROCCSD &48 & 0.14 &0.15 &0.30 &0.27 \\ +UCC3 &48 & 0.03 &0.06 &0.11 &0.11 \\ +ROCC3 &48 & 0.02 &0.05 &0.10 &0.10 \\ +\hline + \end{tabular} + \end{table} + +\begin{figure}[htp] + \includegraphics[scale=0.8,viewport=2.8cm 18.3cm 13.3cm 27.5cm,clip]{Figure-2.pdf} + \caption{Histograms of the error distribution (in eV) obtained with 4 theoretical methods, choosing the TBE/{\AVTZ} of Table \ref{Table-3} as references (raw data in Table S3). For the CCSD cases, even larger errors (out of scale) are observed.} + \label{Fig-2} +\end{figure} + + +\section{Conclusions} + +In order to complete our three previous sets of highly-accurate excitation energies, \cite{Loo18b,Loo19b,Loo20a} we have reported here two additional sets of TBEs for: (i) 30 excited states in +a series of ``exotic'' closed-shell compounds including (at least) one of the following atoms: \ce{F}, \ce{Cl}, \ce{Si}, or \ce{P}; (ii) 51 doublet-doublet transitions in a series of radicals characterized by +an open-shell electronic configuration. In all cases, we have reported at least {\AVTZ} estimates, the vast majority being obtained at the FCI level, and we have applied increasingly accurate +CC methods to ascertain these estimates. For most of these transitions, it is very likely that the present TBEs are the most accurate published to date (for a given geometry). + +For the former exotic set, these TBEs have been used to assess the performances of fifteen ``lower-order'' wave function approaches, including several CC and ADC variants. Consistently +with our previous works, we found that CC3 is astonishingly accurate with a MAE as small as $0.01$ eV and a SDE of $0.02$ eV, whereas the trends +for the other methods are similar to the one obtained on more standard organic compounds. In contrast, for the radical set, even the refined ROCC3 method yields a MAE of $0.05$ eV, and +a rather large SDE of $0.10$ eV. Likewise, the excitation energies obtained with CCSD are much less +satisfying for open-shell derivatives (MAE of $0.20$ eV with UCCSD and $0.15$ eV with ROCCSD) than for the closed-shell systems (MAE of $0.07$ eV). + +We hope that these two new sets, which provide a fair ground for the assessments of high-level excited-state models, will be an additional valuable asset for the electronic structure community, and will +stimulate further developments in the field. + +%%%%%%%%%%%%%%%%%%%%%%%% +%%% ACKNOWLEDGEMENTS %%% +%%%%%%%%%%%%%%%%%%%%%%%% +\section*{Acknowledgements} +PFL thanks the \textit{Centre National de la Recherche Scientifique} for funding. This research used resources of (i) the GENCI-TGCC (Grant No.~2019-A0060801738); +(ii) CALMIP under allocation 2020-18005 (Toulouse); (iii) CCIPL (\emph{Centre de Calcul Intensif des Pays de Loire}); (iv) a local Troy cluster and (v) HPC resources from ArronaxPlus +(grant ANR-11-EQPX-0004 funded by the French National Agency for Research). + +%%%%%%%%%%%%%%%%% +%%% SUPP INFO %%% +%%%%%%%%%%%%%%%%% +%\begin{suppinfo} +\section*{Supporting Information Available} +The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/{doi}. + +Basis set effects at CC3 level for the exotic set. Benchmark data. Multi-reference values for CON. Cartesian coordinates. +%\end{suppinfo} + +%%%%%%%%%%%%%%%%%%%% +%%% BIBLIOGRAPHY %%% +%%%%%%%%%%%%%%%%%%%% +\bibliography{biblio-new} + +\end{document} diff --git a/QUEST4/SI/.DS_Store b/QUEST4/SI/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 GIT binary patch literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T05uhm`ERrOT$Q~Sr>ySqb_6{S9+5}_g?A$^pQ7FR_=dOwDQ^xF9S+kX}?Ly{g6 z5^BGdn3%GRm>7jJ1Z-|)Yleg*9r7pfoqF6H_Ro`-m%Tvz;Ggkh{Hm`}q(2D$oG6Wm zevK^~{z0@C8qC;;uP$EsD+~pdnSsJalxY^f7o}+Tt&V!Ua}@;x!^t}`qnp-?WqvSZ zdyyp$#_o6ma~ye%#NhW8-=c#7$uzW@D#lMJ{5C-R?XxQq^5<1#9Bs!&RaQm;0o*J$ z*z*q|m#pQY#Tvq}tCRK@EtRdad_ANr`}jC_RXdu&LS^r6Jh^Hlkx#iUxzsxAtZl!m zn_dGjw~kpA(^orL70E2n%@=9;CJ4+Fkly2dl8Qw|>it~DUJWa@Bnc%SbfL^p4q&?{ zb%VSiAse*RH%w24S%z=XrP97oEAFot(=ZxCc#2Uoc!nA=9|Ke!-dfDPxRbsB+1O3v 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bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ + + +%% Created for Denis Jacquemin at 2020-05-04 20:57:13 +0200 + + +%% Saved with string encoding Unicode (UTF-8) + + +@string{acie = {Angew. Chem. Int. Ed. Engl.}} + +@string{acr = {Acc. Chem. Res.}} + +@string{acsnano = {ACS Nano}} + +@string{ccr = {Coord. Chem. Rev.}} + +@string{cp = {Chem. Phys.}} + +@string{cpc = {ChemPhysChem}} + +@string{cpl = {Chem. Phys. Lett.}} + +@string{cr = {Chem. Rev.}} + +@string{dp = {Dyes Pigm.}} + +@string{faraday = {J. Chem. Soc. Faraday Trans.}} + +@string{ic = {Inorg. Chem.}} + +@string{ijqc = {Int. J. Quantum Chem.}} + +@string{jacs = {J. Am. Chem. Soc.}} + +@string{jcc = {J. Comput. Chem.}} + +@string{jcp = {J. Chem. Phys.}} + +@string{jctc = {J. Chem. Theory Comput.}} + +@string{jm = {J. Mol. Struct.}} + +@string{joc = {J. Org. Chem.}} + +@string{jpc = {J. Phys. Chem.}} + +@string{jpca = {J. Phys. Chem. A}} + +@string{jpcb = {J. Phys. Chem. B}} + +@string{jpcc = {J. Phys. Chem. C}} + +@string{jpl = {J. Phys. Chem. Lett.}} + +@string{jppa = {J. Photochem. Photobiol. A: Chem.}} + +@string{jppc = {J. Photochem. Photobiol. C: Photochem. Rev.}} + +@string{ol = {Org. Lett.}} + +@string{pccp = {Phys. Chem. Chem. Phys.}} + +@string{pnas = {Proc. Natl. Acad. Sci. USA}} + +@string{pra = {Phys. Rev. A}} + +@string{prb = {Phys. Rev. B}} + +@string{prc = {Phys. Rev. C}} + +@string{prl = {Phys. Rev. Lett.}} + +@string{sm = {Synth. Met.}} + +@string{tca = {Theor. Chem. Acc.}} + +@string{tet = {Tetrahedron}} + +@string{tetlet = {Tetrahedron Lett.}} + +@string{theo = {J. Mol. Struct. (THEOCHEM)}} + + +@article{Eng12, + Author = {Engin,Selma and Sisourat,Nicolas and Carniato,St{\'e}phane}, + Date-Added = {2020-05-04 20:56:43 +0200}, + Date-Modified = {2020-05-04 20:57:13 +0200}, + Doi = {10.1063/1.4757725}, + Eprint = {https://doi.org/10.1063/1.4757725}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154304}, + Title = {Ab initio Study of Low-Lying Excited States of HCl: Accurate Calculations of Optical Valence-Shell Excitations}, + Url = {https://doi.org/10.1063/1.4757725}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4757725}} + +@article{Xu19, + Abstract = {The oscillator strengths and integral cross sections of the valence-shell excitations of HCl have significant applications in the studies of planetary atmospheres and interstellar gases. In the present work{,} the generalized oscillator strengths of the valence-shell excitations of HCl have been measured at an incident electron energy of 1500 eV and an energy resolution of 70 meV{,} and their momentum transfer dependence behaviors have been elucidated. It is observed that the generalized oscillator strength ratios of the b3Π1(ν′ = 0) state to the C1Π(ν′ = 0) state are a constant and independent of the squared momentum transfer{,} and this typical behavior in the momentum space is explained by the intraconfiguration mixing of the b3Π1 and C1Π states due to the spin--orbital interaction. The optical oscillator strengths of the valence-shell excitations have been obtained by extrapolating the generalized oscillator strengths to the limit of zero squared momentum transfer. The present optical oscillator strengths give an independent cross-check to the previous experimental and theoretical results{,} and it is found that most of the photoabsorption measurements are limited by the line saturation effect. The integral cross sections of the valence-shell excitations of HCl have been obtained systematically from the threshold to 5000 eV with the aid of the BE-scaling method.}, + Author = {Xu, Yuan-Chen and Liu, Ya-Wei and Du, Xiao-Jiao and Xu, Long-Quan and Zhu, Lin-Fan}, + Date-Added = {2020-05-04 20:51:03 +0200}, + Date-Modified = {2020-05-04 20:51:27 +0200}, + Doi = {10.1039/C9CP02284H}, + Issue = {31}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {17433--17440}, + Publisher = {The Royal Society of Chemistry}, + Title = {Oscillator Strengths and Integral Cross Sections of the Valence-Shell Excitations of HCl Studied by Fast Electron Scattering}, + Url = {http://dx.doi.org/10.1039/C9CP02284H}, + Volume = {21}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C9CP02284H}} + +@article{Li06c, + Author = {Li,Wen-Bin and Zhu,Lin-Fan and Yuan,Zhen-Sheng and Liu,Xiao-Jing and Xu,Ke-Zun}, + Date-Added = {2020-05-04 20:49:44 +0200}, + Date-Modified = {2020-05-04 20:50:22 +0200}, + Doi = {10.1063/1.2357955}, + Eprint = {https://doi.org/10.1063/1.2357955}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154310}, + Title = {Optical Oscillator Strengths for Valence-Shell and Br-$3d$ Inner-Shell Excitations of HCl and HBr}, + Url = {https://doi.org/10.1063/1.2357955}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2357955}} + +@article{Che02, + Author = {Cheng,Bing-Ming and Chung,Chao-Yu and Bahou,Mohammed and Lee,Yuan-Pern and Lee,L. C.}, + Date-Added = {2020-05-04 20:45:44 +0200}, + Date-Modified = {2020-05-04 20:46:15 +0200}, + Doi = {10.1063/1.1496476}, + Eprint = {https://doi.org/10.1063/1.1496476}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4293--4298}, + Title = {Quantitative Spectral Analysis of HCl and DCl in 120--220 nm: Effects of Singlet--Triplet Mixing}, + Url = {https://doi.org/10.1063/1.1496476}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1496476}} + +@article{Lee87, + Author = {Lee,L. C. and Wang,Xiuyan and Suto,Masako}, + Date-Added = {2020-05-04 19:04:09 +0200}, + Date-Modified = {2020-05-04 19:04:35 +0200}, + Doi = {10.1063/1.451897}, + Eprint = {https://doi.org/10.1063/1.451897}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4353-4361}, + Title = {Quantitative Photoabsorption and Fluorescence Spectroscopy of H$_2$S and D$2_S at 49--240 nm}, + Url = {https://doi.org/10.1063/1.451897}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.451897}} + +@article{Rau84, + Abstract = {Ab initio SCF and CI investigations of the ground and excited singlet electronic states of hydrogen sulfide 1, methanethiol 2, and hydrogen selenide 3 have been carried out. The moderately large atomic basis sets are augmented by bond functions for polarization and by sets of diffuse s and p functions to enable the description of the lower Rydberg excited states. Ionization potentials (IPs) are calculated by second-order, many-body RSPT. Corrections to Koopmans' theorem valence shell IPs are 1, 0.23--0.35 eV; 2, 0.36--0.79 eV; and 3, 0.17--0.29 eV. The calculated IPs for 2 (in eV) are 3a″, 9.25 (exp 9.44); 10a′, 11.96; 9a′, 13.82; 2a″, 15.30; and 8a′, 15.88. The computed oscillator strengths, excitation energies, and assignments of the uv spectra of H2S agree well with experiment and with previous calculations. All of the lower transitions of 2 originate from the nonbonding 3p orbital on S. The first band of the uv spectrum of 2, at 5.45 eV, is assigned to an intravalence transition to an antibonding MO involving both the SH and SC bonds, with a larger component of the former. The transition at 6.07 eV is to a Rydberg orbital with an admixture of SC antibonding character. The third band, at 6.76 eV, contains two of the transitions to the 4p manifold, the third occurring at 7.07 eV. The first transition originating from the second highest occupied MO, 10a′ → 4s, is computed to occur around 8.3 eV. For H2Se, 3, the symmetries of the lowest two singlet excited states are reversed relative to H2S. The state 11A2 precedes 11B1. Both states are dissociative, and transitions to them result in the diffuse absorption observed around 6 eV in the uv spectrum. The computations confirm previous experimental assignments for the Rydberg transitions to the 5p manifold and to 6s, at 7.51 and 8.36 eV, respectively. The first transition from the second highest occupied MO, 9a1 → 5s, is calculated to be strong, f = 0.1598, possibly broad, and to occur at 8.97 eV. The calculations on chiral 2 yield a substantial positive Cotton effect for the first transition of the enantiomer, which has a right handed twist between the SH bond and the CH bond perpendicular to it. The scant experimental circular dichroism results agree with this prediction if one makes reasonable conformational arguments.}, + Author = {Arvi Rauk and Scott Collins}, + Date-Added = {2020-05-04 16:39:55 +0200}, + Date-Modified = {2020-05-04 16:40:18 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(84)90232-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {438--452}, + Title = {The Ground and Excited States of Hydrogen Sulfide, Methanethiol, and Hydrogen Selenide}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284902327}, + Volume = {105}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284902327}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90232-7}} + +@article{Per97d, + Abstract = {The photoelectron and electronic absorption spectra of hydrogen sulfide and dihydrogen disulfide were calculated at the MP2 and Cl ab initio levels. A preliminary study of H2S was performed to optimize our calculations towards a convenient choice of an atomic orbitals basis set: f polarization orbitals were necessary for a good description of the Ï€ lone pair of the sulfur atom. The VUV spectrum of H2S was recorded up to 12 eV and agrees well with experimental and previously calculated data. Concerning the dihydrogen disulfide system, the last two molecular orbitals are degenerate for a dihedral angle equal to 90.8$\,^{\circ}$ and are very sensitive to it. We propose an interpretation of its photoelectron and VUV spectrum (up to 9 eV) and an extrapolation of the Rydberg spectrum via a set of calculated quantum defects of sulfur.}, + Author = {Marjorie Pericou-Cayere and Michel Gelize and Alain Dargelos}, + Date-Added = {2020-05-04 16:36:40 +0200}, + Date-Modified = {2020-05-04 16:37:12 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00300-X}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {81--89}, + Title = {Ab initio Calculations of Electronic Spectra of H$_2$S and H$_2$S$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/S030101049600300X}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S030101049600300X}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00300-X}} + +@article{Fen99, + Abstract = {Absolute photoabsorption oscillator strengths (cross-sections) for the valence-shell discrete and continuum regions of hydrogen sulphide from 4 to 30 eV have been measured using high-resolution (∼0.05 eV fwhm) dipole (e,e) spectroscopy. A wide-range spectrum, covering both the valence shell and the S 2p and 2s inner shells, has also been obtained from 5 to 260 eV at low resolution (∼1 eV fwhm), and this has been used to determine the absolute oscillator strength scale using valence-shell TRK (i.e., S(0)) sum-rule normalization. The presently reported high- and low-resolution absolute photoabsorption oscillator strengths are compared with previously published data from direct photoabsorption measurements. In addition, a dipole sum-rule analysis on the present photoabsorption data has been performed. The static dipole polarizability for hydrogen sulphide determined from the S(−2) sum-rule using the presently reported oscillator strengths is compared with previously reported polarizability values. Other dipole sums S(u) (u=−1,−3 to −6,−8,−10) and logarithmic dipole sums L(u) (u=−1 to −6) are also determined from the presently reported absolute photoabsorption differential oscillator strengths.}, + Author = {Renfei Feng and Glyn Cooper and C.E Brion}, + Date-Added = {2020-05-04 16:30:18 +0200}, + Date-Modified = {2020-05-04 16:31:02 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(99)00088-9}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {127 - 142}, + Title = {Absolute Oscillator Strengths for Hydrogen Sulphide: I. Photoabsorption in the Valence-Shell and the $S 2p$ and $2s$ Inner-Shell Regions (4--260 eV)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010499000889}, + Volume = {244}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010499000889}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(99)00088-9}} + +@article{Ert20, + Author = {Ertan,Emelie and Lundberg,Marcus and S{\o}rensen,Lasse Kragh and Odelius,Michael}, + Date-Added = {2020-05-04 16:19:04 +0200}, + Date-Modified = {2020-05-04 16:20:07 +0200}, + Doi = {10.1063/1.5145139}, + Eprint = {https://doi.org/10.1063/1.5145139}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094305}, + Title = {Setting the Stage for Theoretical X-Ray Spectra of the H$_2$S Molecule with Multi-Configurational Quantum Chemical Calculations of the Energy Landscape}, + Url = {https://doi.org/10.1063/1.5145139}, + Volume = {152}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5145139}} + +@article{Hui65, + Abstract = {Stark effect of the 11,0 → 10,1 and 21,1 → 22,0 rotational transitions of hydrogen sulfide has been investigated with a parallel-plate Stark spectrometer operating in the shorter millimeter wave length region. These transitions occur at 168.7 GHz and 216.7 GHz, respectively. By comparing the measured and the calculated Stark splittings pattern a value of the electric dipole moment of 0.974 D has been obtained.}, + Author = {C. Huiszoon and A. Dymanus}, + Date-Added = {2020-05-04 15:46:41 +0200}, + Date-Modified = {2020-05-04 15:47:04 +0200}, + Doi = {https://doi.org/10.1016/0031-8914(65)90146-1}, + Issn = {0031-8914}, + Journal = {Physica}, + Number = {7}, + Pages = {1049--1052}, + Title = {Stark Effect of Millimeter Wave Transitions: I. Hydrogen Sulfide}, + Url = {http://www.sciencedirect.com/science/article/pii/0031891465901461}, + Volume = {31}, + Year = {1965}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0031891465901461}, + Bdsk-Url-2 = {https://doi.org/10.1016/0031-8914(65)90146-1}} + +@article{Pra10, + Author = {Prascjer, B. P. and Woon, D. E. and Peterson, K. A. and Dunning, T. H. and Wilson, A. K.}, + Date-Added = {2020-03-09 15:25:04 +0100}, + Date-Modified = {2020-03-09 15:26:20 +0100}, + Journal = {Theor. Chem. Acc.}, + Pages = {69--82}, + Title = {Gaussian Basis Sets for use in Correlated Molecular Calculations. VII. Valence, Core-valence, and Scalar Relativistic Basis Sets for Li, Be, Na, and Mg}, + Volume = {128}, + Year = {2010}} + +@article{Yu18, + Abstract = {Ozone is widely used in air sterilization, food and medical disinfection in modern society, but high ozone levels in the living environment are considered harmful and have been associated with various respiratory diseases. Therefore, quick detection for ozone of part per million (ppm) levels is significant for living environment and an excited-state intramolecular proton transfer (ESIPT) compound has been synthesized. Due to an intrinsic excited-state intramolecular proton transfer (ESIPT) process, this ``off-on'' probe can fluoresce in the solid-state. This intrinsic fluorescent property makes it easy to detect lower concentration of ozone since the reaction product of probe can avoid being affected by pH and solubility through luminescence in the solid-state. The limit of gaseous ozone detection can be as low as 0.28 ppm for obviously distinguishable fluorescence colour from blue to cyan, showing that the probe can be useful for detecting ozone without the need of elaborate equipment.}, + Author = {Long Yu and Yingyun Li and Huan Yu and Kui Zhang and Xiaowan Wang and Xinfeng Chen and Ji Yue and Tianxi Huo and Hongwei Ge and Khalid A. Alamry and Hadi M. Marwani and Suhua Wang}, + Date-Added = {2020-03-04 15:34:05 +0100}, + Date-Modified = {2020-03-04 15:34:16 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.03.175}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Fluorescent probe, Ozone, Intramolecular proton transfer, Turn on, Visual detection}, + Pages = {717--723}, + Title = {A fluorescence probe for highly selective and sensitive detection of gaseous ozone based on excited-state intramolecular proton transfer mechanism}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400518306737}, + Volume = {266}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400518306737}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.03.175}} + +@article{Kum18, + Abstract = {Benzophenone azine based schiff base exhibiting AIE and ESIPT phenomenon has been synthesised and studied the photophysical behaviour towards detection of Al3+ ions. The results showed that compound 2 exhibit feeble excited state intramolecular proton transfer emission in CH3CN and undergo aggregation induced emission in >70% H2O-CH3CN. The compound 2 shows significant hydrodynamic diameter change from 20 nm to 200 nm upon increasing the H2O volume ratio in CH3CN. Compound 2 shows colorimetric and ``off-on'' emission response for Al3+, with detection limit of 2.7 × 10−7 M in CH3OH. The association of compound 2 to Al3+ also causes restriction in intramolecular motion induced emission. The hydrodynamic diameter of compound 2 increases from 335 nm to 625 nm in the presence of Al3+ ion in CH3OH.}, + Author = {Gulshan Kumar and Kamaldeep Paul and Vijay Luxami}, + Date-Added = {2020-03-04 15:33:07 +0100}, + Date-Modified = {2020-03-04 15:33:19 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.02.078}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {ESIPT, AIE, Azine, Schiff base, Chemosensor}, + Pages = {585--593}, + Title = {Aggregation induced emission-excited state intramolecular proton transfer based ``off-on'' fluorescent sensor for Al3+ ions in liquid and solid state}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400518303563}, + Volume = {263}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400518303563}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.02.078}} + +@article{Luo18, + Abstract = {Precise determination of hydrazine has gained a great importance for the environmental ecology and health risk assessment owing to the significant biotoxicity of hydrazine. However, most existing fluorescent hydrazine probes, whose selectivity relies on the nucleophilicity of one −NH2 group on hydrazine, cannot effectively discriminate hydrazine from other amine species, especially for hydroxylamine. In this work, we develop a simple fluorescent probe (TAPHP) for hydrazine detection based on a chemoselective hydrazine-induced chalcone cyclization. The probe responds specifically and quantitatively to hydrazine with a discernible ratiometric fluorescence change. Notably, the newly developed probe TAPHP can be successfully applied for hydrazine imaging in living cells and zebrafish embryos. This finding offers a straightforward strategy to achieve the high selectivity towards hydrazine, and may enlightening further development of hydrazine probes.}, + Author = {Zijie Luo and Bin Liu and Tianyi Qin and Kangning Zhu and Chen Zhao and Chengjun Pan and Lei Wang}, + Date-Added = {2020-03-04 15:32:19 +0100}, + Date-Modified = {2020-03-04 15:32:32 +0100}, + Doi = {https://doi.org/10.1016/j.snb.2018.02.120}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Fluorescent probes, Chalcone cyclization, Hydrazine, Ratiometric, High selectivity}, + Pages = {229--236}, + Title = {Cyclization of chalcone enables ratiometric fluorescence determination of hydrazine with a high selectivity}, + Url = {http://www.sciencedirect.com/science/article/pii/S092540051830399X}, + Volume = {263}, + Year = {2018}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S092540051830399X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.snb.2018.02.120}} + +@article{Gan18, + Abstract = {A HydroxyBenzothiazolyl dihydroPyrazole conjugate (HBP) featuring a modified acetylphenylhydrazine species armed with an N--N single bond forbidden from rotating was designed and employed for the sensitive and selective detection of hypochlorite (OCl−) anion. The probe exhibited weak fluorescence on account of photoinduced electron transfer (PET) from hydroxyphenyl dihydropyrazole moiety to benzothiazole which promptly changed upon OCl− induced oxidation of the dihydropyrazole species to pyrazole enhancing excited state intramolecular proton transfer (ESIPT) in the hydroxybenzothiazole counterpart. This led to excellent ratiometric fluorescence changes in the probe that conclusively proved its effectiveness at sensing OCl−. This unique{,} specific and fast oxidation was achieved selectively by OCl− as evidenced by competition experiments with various other reactive oxygen species (ROS){,} reactive nitrogen species (RNS) and anions. The mechanism has been supported by 1H-NMR titration studies along with DFT calculations. Notably{,} the probe responded remarkably to hypochlorite present in commercial bleach. Finally{,} the probe proved amenable to OCl− sensing in living matrices with no interference from trace amounts of ROS and RNS that inhabit living cells.}, + Author = {Gangopadhyay, Ankita and Ali, Syed Samim and Guria, Uday Narayan and Samanta, Sandip Kumar and Sarkar, Ripon and Datta, Pallab and Mahapatra, Ajit Kumar}, + Date-Added = {2020-03-04 15:31:20 +0100}, + Date-Modified = {2020-03-04 15:31:24 +0100}, + Doi = {10.1039/C8NJ03369B}, + Issue = {19}, + Journal = {New J. Chem.}, + Pages = {15990-15996}, + Publisher = {The Royal Society of Chemistry}, + Title = {A ratiometric hypochlorite sensor guided by PET controlled ESIPT output with real time application in commercial bleach}, + Url = {http://dx.doi.org/10.1039/C8NJ03369B}, + Volume = {42}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8NJ03369B}} + +@article{Lam19, + Abstract = {Excited-state intramolecular proton transfer involves a photochemical isomerization and creates the opportunity for the emission of two distinct wavelengths of light from a single fluorophore. The selectivity between these two wavelengths of emission is dependent on the environment around the fluorophore and suggests the possibility for ratiometric monitoring of protein microenvironments. Unfortunately{,} nonspecific binding of ESIPT fluorophores does not often lead to dramatic changes in the ratio between the two wavelengths of emission. A protein binding pocket was designed to selectively discriminate between the two channels of emission available to an ESIPT fluorophore. This work is significant because it demonstrates that specific interactions between the protein and the fluorophore are essential to realize strong ratiometric differences between the two possible wavelengths of emission. The design strategies proposed here lead to an ESIPT fluorophore that can discern subtle differences in the interface between two proteins.}, + Author = {Lampkin, Bryan J. and Monteiro, Cecilia and Powers, Evan T. and Bouc, Paige M. and Kelly, Jeffery W. and VanVeller, Brett}, + Date-Added = {2020-03-04 15:28:53 +0100}, + Date-Modified = {2020-03-04 15:29:01 +0100}, + Doi = {10.1039/C8OB02673D}, + Issue = {5}, + Journal = {Org. Biomol. Chem.}, + Pages = {1076--1080}, + Publisher = {The Royal Society of Chemistry}, + Title = {A designed protein binding-pocket to control excited-state intramolecular proton transfer fluorescence}, + Url = {http://dx.doi.org/10.1039/C8OB02673D}, + Volume = {17}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8OB02673D}} + +@article{Jia14, + Abstract = {A large majority of membrane proteins have one or more transmembrane regions consisting of α-helices. Membrane protein levels differ from one type of cell to another{,} and the expression of membrane proteins also changes from normal to diseased cells. For example{,} prostate cancer cells have been reported to have downregulated expression of membrane proteins{,} including zinc transporters{,} compared with normal prostate cells. These reports inspired us to design a fluorescence probe sensitive to protein α-helical structures to discriminate individual prostate cancer cells from normal ones. A benzazole derivative (1 in this study) was observed to emit strong fluorescence resulting from an excited-state intramolecular proton transfer (ESIPT) in protein α-helical environments. The intensity of ESIPT fluorescence of 1 was observed to be positively correlated with the α-helix content of proteins. The molecular docking simulation suggested that it had low energy for the binding of 1 to proteins when the binding sites were localized within the α-helical regions of protein via H-bonds. Furthermore{,} 1 was found to be localized in cell membranes through binding to transmembrane α-helical regions of membrane proteins{,} and was capable of probing differences in the α-helix contents of membrane proteins between normal and cancerous prostate cells through changes in the ESIPT emission intensity. These results indicated that 1 could distinguish individual prostate cancer cells from normal ones{,} as the changes in the ESIPT fluorescence intensity of 1 could reflect the regulation in expression of the membrane proteins including zinc transporters. This recognition strategy of individual prostate cancer cells might contribute to early diagnosis techniques for prostate cancer.}, + Author = {Jiang, Nan and Yang, Chanli and Dong, Xiongwei and Sun, Xianglang and Zhang, Dan and Liu, Changlin}, + Date-Added = {2020-03-04 15:27:47 +0100}, + Date-Modified = {2020-03-04 15:28:14 +0100}, + Doi = {10.1039/C4OB00405A}, + Issue = {28}, + Journal = {Org. Biomol. Chem.}, + Pages = {5250--5259}, + Publisher = {The Royal Society of Chemistry}, + Title = {An ESIPT fluorescent probe sensitive to protein α-helix structures}, + Url = {http://dx.doi.org/10.1039/C4OB00405A}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4OB00405A}} + +@article{Jia18, + Author = {Sedgwick, Adam C. and Dou, Wei-Tao and Jiao, Jin-Biao and Wu, Luling and Williams, George T. and Jenkins, A. Toby A. and Bull, Steven D. and Sessler, Jonathan L. and He, Xiao-Peng and James, Tony D.}, + Date-Added = {2020-03-04 15:26:50 +0100}, + Date-Modified = {2020-03-04 15:27:08 +0100}, + Doi = {10.1021/jacs.8b08457}, + Eprint = {https://doi.org/10.1021/jacs.8b08457}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 30277762}, + Number = {43}, + Pages = {14267--14271}, + Title = {An ESIPT Probe for the Ratiometric Imaging of Peroxynitrite Facilitated by Binding to Aβ-Aggregates}, + Url = {https://doi.org/10.1021/jacs.8b08457}, + Volume = {140}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/jacs.8b08457}} + +@article{Gwo13, + Author = {Goswami, Shyamaprosad and Das, Sangita and Aich, Krishnendu and Pakhira, Bholanath and Panja, Sukanya and Mukherjee, Subhra Kanti and Sarkar, Sabyasachi}, + Date-Added = {2020-03-04 15:25:55 +0100}, + Date-Modified = {2020-03-04 15:26:06 +0100}, + Doi = {10.1021/ol4026759}, + Eprint = {https://doi.org/10.1021/ol4026759}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {5412--5415}, + Title = {A Chemodosimeter for the Ratiometric Detection of Hydrazine Based on Return of ESIPT and Its Application in Live-Cell Imaging}, + Url = {https://doi.org/10.1021/ol4026759}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ol4026759}} + +@article{Fen15, + Abstract = {A new ratiometric florescence probe derived from 3-hydroxyflavone (3-HF) has been developed for selective and sensitive detection of human carboxylesterase 2 (CE2). The probe is designed by modulating the excited state intramolecular proton transfer (ESIPT) emission of 3-HF via introducing of 4-ethylbenzoyloxy group. Under physiological conditions, probe 1 displays satisfying stability with very low background signal, but it can be selectively hydrolyzed by CE2 to release free 3-HF which brings remarkable changes in fluorescence spectrum. Both reaction phenotyping and chemical inhibition assays demonstrate that probe 1 is highly selective for CE2 over other human hydrolases including carboxylesterase 1, cholinesterases and paraoxonases. Probe 1 has been applied successfully to measure the real activities of CE2 in human biological samples, as well as to screen CE2 inhibitors by using tissue preparations as the enzymes sources. Additionally, probe 1 is cell membrane permeable and can be used for cellular imaging of endogenous CE2 in living cells. All of these features make it possible to serve as a promising tool for exploring the individual differences in biological function of CE2, as well as for rapid screening of selective and potent inhibitors of CE2 for further clinical use.}, + Author = {Lei Feng and Zhao-Ming Liu and Jie Hou and Xia Lv and Jing Ning and Guang-Bo Ge and Jing-Nan Cui and Ling Yang}, + Date-Added = {2020-03-04 15:25:04 +0100}, + Date-Modified = {2020-03-04 15:25:21 +0100}, + Doi = {https://doi.org/10.1016/j.bios.2014.10.002}, + Issn = {0956-5663}, + Journal = {Biosens. Bioelectron.}, + Keywords = {Human carboxylesterase 2, Ratiometric fluorescent probe, 3-Hydroxylflavone, Bioimaging}, + Pages = {9--15}, + Title = {A highly selective fluorescent ESIPT probe for the detection of Human carboxylesterase 2 and its biological applications}, + Url = {http://www.sciencedirect.com/science/article/pii/S0956566314007866}, + Volume = {65}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0956566314007866}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bios.2014.10.002}} + +@article{Ser16b, + Author = {Serdiuk, Illia E. and Roshal, Alexander D. and B{\l}a{\.z}ejowski, Jerzy}, + Date-Added = {2020-03-04 15:22:14 +0100}, + Date-Modified = {2020-03-04 15:22:35 +0100}, + Doi = {10.1021/acs.jpca.6b03290}, + Eprint = {https://doi.org/10.1021/acs.jpca.6b03290}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27254728}, + Number = {25}, + Pages = {4325--4337}, + Title = {Origin of Spectral Features and Acid--Base Properties of 3,7-Dihydroxyflavone and Its Monofunctional Derivatives in the Ground and Excited States}, + Url = {https://doi.org/10.1021/acs.jpca.6b03290}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.6b03290}} + +@article{Pad17, + Author = {Padalkar, Vikas S. and Tsutsui, Yusuke and Sakurai, Tsuneaki and Sakamaki, Daisuke and Tohnai, Norimitsu and Kato, Kenichi and Takata, Masaki and Akutagawa, Tomoyuki and Sakai, Ken-ichi and Seki, Shu}, + Date-Added = {2020-03-04 15:20:50 +0100}, + Date-Modified = {2020-03-04 15:21:08 +0100}, + Doi = {10.1021/acs.jpcb.7b08073}, + Eprint = {https://doi.org/10.1021/acs.jpcb.7b08073}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 29058900}, + Number = {45}, + Pages = {10407--10416}, + Title = {Optical and Structural Properties of ESIPT Inspired HBT--Fluorene Molecular Aggregates and Liquid Crystals}, + Url = {https://doi.org/10.1021/acs.jpcb.7b08073}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.7b08073}} + +@article{Lux12, + Abstract = {Probes 1 and 2 (CH3CN--H2O; 4 : 1) at pH 7.0 $\pm$ 0.1 (10 mM{,} HEPES) selectively bind with Zn2+ ions and give a new emission band at 490 nm. These can estimate 20 nM Zn2+ ions as the lowest detection limit. The determination of Zn2+ ions by probe 1 is not interfered by the presence of other metal ions viz. Na+{,} K+{,} Mg2+{,} Ca2+{,} Sr2+{,} Fe2+{,} Co2+{,} Ni2+{,} Cd2+{,} Ag+{,} Hg2+. However{,} in the case of probe 2 Cu2+ causes only the fluorescence quenching. In acetonitrile{,} the addition of different concentrations of Cu2+ (2 μM{,} 5 μM{,} 10 μM) and a fixed amount of F− (25 μM) to a solution of 2 (0.25 μM{,} CH3CN) elaborates Cu2+ ion concentration dependent NOR{,} INH and AND Boolean operators with three distinct emission channels at 585{,} 515 and 400 nm{,} respectively.}, + Author = {Luxami, Vijay and Kumar, Subodh}, + Date-Added = {2020-03-04 15:18:03 +0100}, + Date-Modified = {2020-03-04 15:18:07 +0100}, + Doi = {10.1039/C2RA21170J}, + Issue = {23}, + Journal = {RSC Adv.}, + Pages = {8734-8740}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT based dual fluorescent sensor and concentration dependent reconfigurable boolean operators}, + Url = {http://dx.doi.org/10.1039/C2RA21170J}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2RA21170J}} + +@article{Lux08, + Abstract = {Title fluorophore (1) possessing 2{,}2′-binaphthol and benzimidazole moieties has been investigated for elaboration of half-subtractor logic operation. For comparison differently substituted systems have been studied. Fluorophore 1 showed strong fluorescence at 585 nm due to ESIPT phenomena which was completely quenched on addition of HClO4 with concomitant appearance of a new emission band at 435 nm with hypsochromic shift of 150 nm. The addition of TBAOH to the solution of 1 gave a new hypsochromically shifted emission band at 515 nm (Δλ = 70 nm) with concomitant quenching at 585 nm. Thus{,} fluorophore 1 with large differentials of emission maxima under neutral{,} acidic and basic conditions provides four opportunities for arithmetic operation half-subtractor. i.e. with 435/515 nm (INHIBIT) and 475 nm (XOR) gates and with 435/515 nm (INHIBIT) and 585 nm (XNOR) gates which have been elaborated as combinatorial logic circuits for a molecular half-subtractor with acid and base as input variables. The elaboration of half-subtractor with only XOR logic in the case of fluorophore 2 possessing a molecular structure half that of fluorophore 1 and complete lack of logic gates in fluorophore 5 with change in position of benzimidazole moiety further signify the importance of the structural architecture in fluorophore 1.}, + Author = {Luxami, Vijay and Kumar, Subodh}, + Date-Added = {2020-03-04 15:17:35 +0100}, + Date-Modified = {2020-03-04 15:17:40 +0100}, + Doi = {10.1039/B805558K}, + Issue = {12}, + Journal = {New J. Chem.}, + Pages = {2074-2079}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular half-subtractor based on 3{,}3′-bis(1H-benzimidazolyl-2-yl)[1{,}1′]binaphthalenyl-2{,}2′-diol}, + Url = {http://dx.doi.org/10.1039/B805558K}, + Volume = {32}, + Year = {2008}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B805558K}} + +@article{Mas18b, + Abstract = {An original molecular fluorophore displaying single keto (K*) excited-state intramolecular proton transfer (ESIPT) emission is presented in this article. Substitution at the 3 and 5 positions of the phenol ring of a 2-(2′-hydroxyphenylbenzoxazole) (HBO) dye by triethylsilyl-ethynyl fragments leads to a drastic enhancement of fluorescence in the solution-state as compared to unsubstituted analogues. This intense fluorescence emission is also retained in a protic solvent like ethanol and in the solid-state as embedded in a potassium bromide pellet or as 1% doped in a poly(methyl methacrylate) (PMMA) film. The experimental optical properties were confirmed by ab initio calculations. Random lasing (RL) studies performed on this ESIPT emitter show the presence of stimulated emission occurring above the threshold level of pumping energy density (Ïth ≈ 300 μJ cm−2) in the PMMA matrix. To the best of our knowledge{,} this study constitutes the first observation of RL based on ESIPT fluorescence.}, + Author = {Massue, Julien and Felouat, Abdellah and V{\'e}rit{\'e}, Pauline M. and Jacquemin, Denis and Cyprych, Konrad and Durko, Martyna and Sznitko, Lech and Mysliwiec, Jaroslaw and Ulrich, Gilles}, + Date-Added = {2020-03-04 15:15:24 +0100}, + Date-Modified = {2020-03-04 15:15:33 +0100}, + Doi = {10.1039/C8CP03814G}, + Issue = {30}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19958--19963}, + Publisher = {The Royal Society of Chemistry}, + Title = {An extended excited-state intramolecular proton transfer (ESIPT) emitter for random lasing applications}, + Url = {http://dx.doi.org/10.1039/C8CP03814G}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP03814G}} + +@article{Che15b, + Abstract = {Abstract A series of highly efficient deep red to near-infrared (NIR) emissive organic crystals 1--3 based on the structurally simple 2′-hydroxychalcone derivatives were synthesized through a simple one-step condensation reaction. Crystal 1 displays the highest quantum yield (Φf) of 0.32 among the reported organic single crystals with an emission maximum (λem) over 710 nm. Comparison between the bright emissive crystals 1--3 and the nearly nonluminous compounds 4--7 clearly gives evidence that a subtle structure modification can arouse great property changes, which is instructive in designing new high-efficiency organic luminescent materials. Notably, crystals 1--3 exhibit amplified spontaneous emissions (ASE) with extremely low thresholds. Thus, organic deep red to NIR emissive crystals with very high Φf have been obtained and are found to display the first example of NIR fluorescent crystal ASE.}, + Author = {Cheng, Xiao and Wang, Kai and Huang, Shuo and Zhang, Houyu and Zhang, Hongyu and Wang, Yue}, + Date-Added = {2020-03-04 15:13:59 +0100}, + Date-Modified = {2020-03-04 15:14:13 +0100}, + Doi = {10.1002/anie.201503914}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201503914}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {amplified spontaneous emission, near-infrared spectroscopy, organic crystals, proton transfer, Ï€-conjugation}, + Number = {29}, + Pages = {8369--8373}, + Title = {Organic Crystals with Near-Infrared Amplified Spontaneous Emissions Based on 2′-Hydroxychalcone Derivatives: Subtle Structure Modification but Great Property Change}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503914}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201503914}, + Bdsk-Url-2 = {https://doi.org/10.1002/anie.201503914}} + +@article{Dua19, + Abstract = {A salicylidene derivative{,} N{,}N′-bis(salicylidene)-(2-(3′{,}4′-diaminophenyl)benzothiazole) (BTS){,} reactive in the Excited State Intramolecular Proton Transfer (ESIPT) process{,} was synthesized and its photophysical properties were evaluated{,} presenting an emission covering the entire range of the visible spectrum. Due to its broad emission band{,} BTS was successfully tested as an active layer in solution-processed organic light-emitting diodes with white-light emission. These diodes were prepared using solution-based protocols with the dye solubilized in a poly(9-vinylcarbazole) matrix. Different guest : host (polymer : BTS) molar ratios were used to optimize the diode performance. The optimized architecture rendered the best so far all-solution-processed ESIPT OLED with a luminance of 34 cd m−2 at 13.5 V with CIE coordinates 0.31{,} 0.40.}, + Author = {Duarte, Lu{\'\i}s Gustavo Teixeira Alves and Germino, Jos{\'e} Carlos and Berbigier, J{\^o}natas Faleiro and Barboza, Cristina Aparecida and Faleiros, Marcelo Meira and de Alencar Simoni, Deborah and Galante, Miguel Tayar and de Holanda, Matheus Serra and Rodembusch, Fabiano Severo and Atvars, Teresa Dib Zambon}, + Date-Added = {2020-03-04 15:11:50 +0100}, + Date-Modified = {2020-03-04 15:12:02 +0100}, + Doi = {10.1039/C8CP06485G}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1172--1182}, + Publisher = {The Royal Society of Chemistry}, + Title = {White-light generation from all-solution-processed OLEDs using a benzothiazole--salophen derivative reactive to the ESIPT process}, + Url = {http://dx.doi.org/10.1039/C8CP06485G}, + Volume = {21}, + Year = {2019}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP06485G}} + +@article{Tom15, + Abstract = {The ``Excited-State Intramolecular Proton Transfer'' (ESIPT) reactions in a number of organic fluorophores are among the fastest basic chemical reactions known so far and their rates can be observed even on femtosecond time scale. Accordingly, the reactant concentration, as monitored by its emission, should be negligibly small. In sharp contrast to this conventional wisdom, however, the coexistence of the reactant and the product of this reaction is so frequently observed in condensed media. We then discuss two possible origins of these effects: when the ESIPT reaction is perturbed and hence is slow on the time scale of emission (kinetic control) or when the reverse reaction repopulating the reactant state is fast and leads to the excited-state equilibrium (thermodynamic control). Upon reviewing a great number of ESIPT prototypical systems, we summarize and discuss different criteria for distinguishing these cases based on the steady-state and time-resolved spectroscopic studies and derive correlations between reversibility of these reactions and the solvent-dependent effects observed in fluorescence spectra.}, + Author = {Vladimir I. Tomin and Alexander P. Demchenko and Pi-Tai Chou}, + Date-Added = {2020-03-04 15:01:36 +0100}, + Date-Modified = {2020-03-04 15:01:50 +0100}, + Doi = {https://doi.org/10.1016/j.jphotochemrev.2014.09.005}, + Issn = {1389-5567}, + Journal = {J. Photochem. Photobiol. C: Photochem. Rev.}, + Keywords = {Excited-State Intramolecular Proton Transfer, Excited-State Intramolecular Charge Transfer, Excited-state reaction, Reversibility, 3-Hydroxychromones}, + Pages = {1--18}, + Title = {Thermodynamic vs. kinetic control of excited-state proton transfer reactions}, + Url = {http://www.sciencedirect.com/science/article/pii/S1389556714000410}, + Volume = {22}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1389556714000410}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochemrev.2014.09.005}} + +@article{Ser17, + Abstract = {The review focuses on the investigations of molecular systems in which double intramolecular proton transfer can occur. Spe≿ific attention is paid to the transformations and deactivation processes in the electronically excited state of such compounds as well as their spectral, mainly fluorescent features. For each group of compounds thermodynamics, mechanisms and factors influencing double proton transfer are critically discussed. Moreover, an attempt was undertaken to correlate results of theoretical and experimental investigations as well as to estimate the perspectives in further design, investigations and applications of compounds of such a kind.}, + Author = {I.E. Serdiuk and A.D. Roshal}, + Date-Added = {2020-03-04 14:46:09 +0100}, + Date-Modified = {2020-03-04 14:46:20 +0100}, + Doi = {https://doi.org/10.1016/j.dyepig.2016.11.028}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Pages = {223--244}, + Title = {Exploring double proton transfer: A review on photochemical features of compounds with two proton-transfer sites}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720816308567}, + Volume = {138}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720816308567}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2016.11.028}} + +@article{Mas18, + Abstract = { Excited-State Intramolecular Proton Transfer (ESIPT)-capable emitters have been in the limelight in the past few years owing to their atypical photophysical features paving the way to the engineering of innovative applications. ESIPT emission originates from a proton transfer occurring in the electronic excited-state which can be partially frustrated by multiple factors leading to finely tunable dual emission profiles that are highly dependent on the physical properties of the environment. Moreover, in specific cases, stable deprotonated species can be spectroscopically observed. This highlight review focuses on recent developments in the field of dual and triple emissive ESIPT emitters with an emphasis on the influence of chemical substitution on the frustration of the proton transfer process, as well as other beneficial parameters such as solvatation, crystallization and external stimuli. Theoretical aspects and in particular ab initio calculations of the excited-state energies of the various tautomers are discussed as well. }, + Author = {Massue, Julien and Jacquemin, Denis and Ulrich, Gilles}, + Date-Added = {2020-03-04 14:44:32 +0100}, + Date-Modified = {2020-03-04 14:44:45 +0100}, + Doi = {10.1246/cl.180495}, + Eprint = {https://doi.org/10.1246/cl.180495}, + Journal = {Chem. Lett.}, + Number = {9}, + Pages = {1083--1089}, + Title = {Molecular Engineering of Excited-state Intramolecular Proton Transfer (ESIPT) Dual and Triple Emitters}, + Url = {https://doi.org/10.1246/cl.180495}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1246/cl.180495}} + +@article{Zho18, + Annote = {doi: 10.1021/acs.accounts.8b00172}, + Author = {Zhou, Panwang and Han, Keli}, + Booktitle = {Accounts of Chemical Research}, + Da = {2018/07/17}, + Date = {2018/07/17}, + Date-Added = {2020-03-04 14:41:19 +0100}, + Date-Modified = {2020-03-04 14:41:26 +0100}, + Doi = {10.1021/acs.accounts.8b00172}, + Isbn = {0001-4842}, + Journal = {Acc. Chem. Res.}, + Journal1 = {Acc. Chem. Res.}, + M3 = {doi: 10.1021/acs.accounts.8b00172}, + Month = {07}, + Number = {7}, + Pages = {1681--1690}, + Publisher = {American Chemical Society}, + Title = {Unraveling the Detailed Mechanism of Excited-State Proton Transfer}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.accounts.8b00172}, + Volume = {51}, + Year = {2018}, + Year1 = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.8b00172}} + +@article{Sed18, + Abstract = {In this review we will explore recent advances in the design and application of excited-state intramolecular proton-transfer (ESIPT) based fluorescent probes. Fluorescence based sensors and imaging agents (probes) are important in biology{,} physiology{,} pharmacology{,} and environmental science for the selective detection of biologically and/or environmentally important species. The development of ESIPT-based fluorescence probes is particularly attractive due to their unique properties{,} which include a large Stokes shift{,} environmental sensitivity and potential for ratiometric sensing.}, + Author = {Sedgwick, Adam C. and Wu, Luling and Han, Hai-Hao and Bull, Steven D. and He, Xiao-Peng and James, Tony D. and Sessler, Jonathan L. and Tang, Ben Zhong and Tian, He and Yoon, Juyoung}, + Date-Added = {2020-03-04 14:39:45 +0100}, + Date-Modified = {2020-03-04 14:39:54 +0100}, + Doi = {10.1039/C8CS00185E}, + Issue = {23}, + Journal = {Chem. Soc. Rev.}, + Pages = {8842--8880}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton-transfer (ESIPT) based fluorescence sensors and imaging agents}, + Url = {http://dx.doi.org/10.1039/C8CS00185E}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CS00185E}} + +@article{Gin19a, + Date-Added = {2020-02-26 13:36:10 +0100}, + Date-Modified = {2020-02-26 13:36:14 +0100}} + +@article{Loo20c, + Author = {P. F. Loos and A. Scemama and D. Jacquemin}, + Date-Added = {2020-02-26 10:57:16 +0100}, + Date-Modified = {2020-03-09 13:14:16 +0100}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {in press, doi: 10.1021/acs.jpclett.0c00014}, + Title = {The Quest for Highly-Accurate Excitation Energies: A Computational Perspective}, + Year = {2020}} + +@article{Koz20, + Author = {B. Kozma and A. Tajti and B. Demoulin and R. Izsak and M. Nooijen and P. G. Szalay}, + Date-Added = {2020-02-26 10:12:46 +0100}, + Date-Modified = {2020-03-02 16:54:35 +0100}, + Journal = {ChemRxiv}, + Pages = {10.26434/chemrxiv.11858010.v1}, + Title = {A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods}, + Year = {2020}} + +@article{Gui18, + Author = {Guido, Ciro Achille and Mennucci, Benedetta and Scalmani, Giovanni and Jacquemin, Denis}, + Date-Added = {2020-02-19 16:50:12 +0100}, + Date-Modified = {2020-02-19 16:50:28 +0100}, + Doi = {10.1021/acs.jctc.7b01230}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b01230}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 29385339}, + Number = {3}, + Pages = {1544--1553}, + Title = {Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values}, + Url = {https://doi.org/10.1021/acs.jctc.7b01230}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01230}} + +@article{Gui17, + Author = {Ciro Achille Guido and Giovanni Scalmani and Benedetta Mennucci and Denis Jacquemin}, + Date-Added = {2020-02-19 16:49:12 +0100}, + Date-Modified = {2020-02-19 16:49:12 +0100}, + Doi = {10.1063/1.4983696}, + Eprint = {http://dx.doi.org/10.1063/1.4983696}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {204106}, + Title = {Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation}, + Url = {http://dx.doi.org/10.1063/1.4983696}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4983696}} + +@article{Mew17, + Author = {Mewes, Jan-Michael and Herbert, John M. and Dreuw, Andreas}, + Date-Added = {2020-02-19 16:49:05 +0100}, + Date-Modified = {2020-02-19 16:49:05 +0100}, + Doi = {10.1039/C6CP05986D}, + Issue = {2}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1644--1654}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the accuracy of the general{,} state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution}, + Url = {http://dx.doi.org/10.1039/C6CP05986D}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05986D}} + +@article{Duc16, + Author = {Duchemin,Ivan and Jacquemin,Denis and Blase,Xavier}, + Date-Added = {2020-02-19 15:39:04 +0100}, + Date-Modified = {2020-02-19 15:39:33 +0100}, + Doi = {10.1063/1.4946778}, + Eprint = {https://doi.org/10.1063/1.4946778}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164106}, + Title = {Combining the $GW$ Formalism with the Polarizable Continuum Model: A State-Specific Non-Equilibrium Approach}, + Url = {https://doi.org/10.1063/1.4946778}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4946778}} + +@article{Leo08, + Author = {C. L{\'e}onard and G. Chambaud}, + Date-Added = {2020-02-03 18:27:24 +0100}, + Date-Modified = {2020-02-03 18:27:24 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2008.04.061}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {24--28}, + Title = {Ab initio Study of the First Excited State $A^2\Sigma^+$ and of the Transition $A^2\Sigma^+ \leftarrow X^2\Pi$ of CNO}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261408005563}, + Volume = {458}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261408005563}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2008.04.061}} + +@article{Leo07, + Abstract = {The X2Π electronic ground states of NCO and CNO have been investigated by complete ab initio methods. The dependence of the Renner--Teller parameters, ϵ and ω2average, on the ab initio method and on the basis set have been studied. These parameters have also been compared to experimental data for NCO. The potential energy surfaces of the X2Π state have been determined by the MRCI method and the cc-pVQZ basis set for NCO and CNO. The rovibronic levels of both isomers have been calculated variationally up to approximatively 4000cm−1 for J⩽5/2 and K⩽2, with the inclusion of the geometry dependence of the spin--orbit coupling. The agreement with experimental data obtained for NCO is remarkable. A similar accuracy for the ab initio rovibronic levels of CNO is expected since no experimental data exists for this isomer.}, + Author = {C. L{\'e}onard and H. Gritli and G. Chambaud}, + Date-Added = {2020-02-03 18:26:17 +0100}, + Date-Modified = {2020-02-03 18:27:03 +0100}, + Doi = {https://doi.org/10.1016/j.jms.2007.04.005}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {spectroscopy, NCO, CNO, Renner-Teller, Spin--orbit, Electronic potentials, Rovibronic levels}, + Number = {1}, + Pages = {90--98}, + Title = {Ab initio study of the spectroscopy of the X2Π electronic ground states of CNO and NCO}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285207001063}, + Volume = {243}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285207001063}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2007.04.005}} + +@article{Rub94, + Abstract = {Ab initio calculations have been carried out for the singlet and triplet excited states of naphthalene. Excitation energies have been calculated using multiconfigurational second order perturbation theory (CASPT2). The study comprises a total of 32 states, ten singlet and ten triplet excited states, in addition to the 1au→3s, 3p, dipole-allowed 3d, and 2b1u→3s, 3p Rydberg states. Computed excitation energies and oscillator strengths make possible confident assignments of the main features reported in the singlet-singlet and triplet-triplet experimental spectra.}, + Author = {Mercedes Rubio and Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos}, + Date-Added = {2020-01-27 19:28:42 +0100}, + Date-Modified = {2020-01-27 19:29:09 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(94)87016-0}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {395--409}, + Title = {A Theoretical Study of the Electronic Spectrum of Naphthalene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010494870160}, + Volume = {179}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010494870160}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(94)87016-0}} + +@article{Nak98, + Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, + Date-Added = {2020-01-27 17:35:50 +0100}, + Date-Modified = {2020-01-27 17:35:50 +0100}, + Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {MRMP, multireference-based perturbation theory, excited states, polyenes, excited-state energy gaps}, + Number = {2}, + Pages = {157--175}, + Title = {Theoretical Study of the $\pi \rightarrow \pi^\star$ Excited States of Linear Polyenes: The Energy Gap Between $1^1B_u^+$ and $2^1A_g- States and Their Character}, + Volume = {66}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}} + +@misc{:oy, + Date-Added = {2020-01-27 17:35:36 +0100}, + Date-Modified = {2020-01-27 17:35:36 +0100}, + Bdsk-File-1 = {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}} + +@misc{:fq, + Date-Added = {2020-01-27 17:35:08 +0100}, + Date-Modified = {2020-01-27 17:35:08 +0100}, + Bdsk-File-1 = {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}} + +@article{Per98b, + Author = {G. Peris and F. Rajadell and X. Li and J. Planelles and J. Paldus}, + Date-Added = {2020-01-27 14:53:28 +0100}, + Date-Modified = {2020-01-27 14:54:40 +0100}, + Doi = {10.1080/002689798168529}, + Eprint = {https://www.tandfonline.com/doi/pdf/10.1080/002689798168529}, + Journal = {Mol. Phys.}, + Number = {1}, + Pages = {235--248}, + Publisher = {Taylor & Francis}, + Title = {Externally Corrected Singles and Doubles Coupled Cluster Methods for Open-Shell Systems. II. Applications to the Low Lying Doublet States oh OH, NH$_2$, CH$_3$ and CN Radicals}, + Url = {https://www.tandfonline.com/doi/abs/10.1080/002689798168529}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {https://www.tandfonline.com/doi/abs/10.1080/002689798168529}, + Bdsk-Url-2 = {https://doi.org/10.1080/002689798168529}} + +@article{Cai94, + Abstract = {Abstract Ab initio electronic structures calculations are reported for the four low-lying electronic states X 2B1, 2B2, 2A2, and 2A1 of the CH2NO2 radical. The geometric parameters for the ground-state X 2B1 are predicted by MRSDCI calculations with a double zeta plus polarization basis set. The vertical excitations energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground-state equilibrium geometry and in agreement with the recent experimental data obtained via PES of the CH2NO anion. The oscillator strenghts and the radiative lifetimes for these electronic states and the spin properties for the ground state are calculated based on the MRSDCI wave functions, predicting results in good agreement with available experimental data. {\copyright} 1994 John Wiley \& Sons, Inc.}, + Author = {Cai, Z.-L.}, + Date-Added = {2020-01-27 13:47:33 +0100}, + Date-Modified = {2020-01-27 13:48:11 +0100}, + Doi = {10.1002/qua.560490603}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560490603}, + Journal = {Int. J. Quantum Chem.}, + Number = {6}, + Pages = {781--788}, + Title = {Ab Initio Study of the Low-Lying Electronic States of the CH$_2$NO$_2$ Radical}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560490603}, + Volume = {49}, + Year = {1994}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560490603}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.560490603}} + +@article{Cyr93, + Author = {Cyr,D. R. and Leahy,D. J. and Osborn,D. L. and Continetti,R. E. and Neumark,D. M.}, + Date-Added = {2020-01-27 13:41:55 +0100}, + Date-Modified = {2020-01-27 13:42:20 +0100}, + Doi = {10.1063/1.465597}, + Eprint = {https://doi.org/10.1063/1.465597}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {8751--8764}, + Title = {Fast Beam Photodissociation of the CH$_2$NO$_2$ Radical}, + Url = {https://doi.org/10.1063/1.465597}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465597}} + +@article{Met91, + Author = {Metz, R. B. and Cyr, D. R. and Neumark, D. M.}, + Date-Added = {2020-01-27 13:34:04 +0100}, + Date-Modified = {2020-01-27 13:35:20 +0100}, + Doi = {10.1021/j100160a047}, + Eprint = {https://doi.org/10.1021/j100160a047}, + Journal = {J. Phys. Chem.}, + Number = {7}, + Pages = {2900--2907}, + Title = {Study of the $^2B_1$ and $^2A_2$ States of Nitromethyl Free Radical via Ultraviolet Photoelectron Spectroscopy of the CH$_2$NO$_2^-$ Anion}, + Url = {https://doi.org/10.1021/j100160a047}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100160a047}} + +@article{Clo14, + Author = {Clouthier,Dennis J.}, + Date-Added = {2020-01-27 13:05:07 +0100}, + Date-Modified = {2020-01-27 13:05:48 +0100}, + Doi = {10.1063/1.4904290}, + Eprint = {https://doi.org/10.1063/1.4904290}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244309}, + Title = {In Search of the X$_2$BO and X$_2$BS (X = H, F) Free Radicals: Ab Initio Studies of their Spectroscopic Signatures}, + Url = {https://doi.org/10.1063/1.4904290}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4904290}} + +@article{Li18b, + Author = {Li,X. J. and Wang,M. S. and Yang,C. L. and He,D. and Ma,X. G.}, + Date-Added = {2020-01-27 12:58:38 +0100}, + Date-Modified = {2020-01-27 12:59:13 +0100}, + Doi = {10.1063/1.5024407}, + Eprint = {https://doi.org/10.1063/1.5024407}, + Journal = {AIP Advances}, + Number = {5}, + Pages = {055021}, + Title = {The Theoretical Study of the Ground and Excited States Properties for F$_2$BO and H$_2$BO Free Radicals}, + Url = {https://doi.org/10.1063/1.5024407}, + Volume = {8}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5024407}} + +@article{Puz08, + Abstract = {The molecular structure{,} vibrational frequencies{,} and hyperfine couplings of F2CN and F2BO have been computed at the coupled cluster level in conjunction with hierarchical series of correlation consistent basis sets. For geometrical and hyperfine parameters{,} extrapolation to the complete basis set limit and inclusion of core correlation effects have been considered. While a remarkable agreement with most of vibrational frequencies supports the reliability of the computational approach followed{,} experimental geometries cannot be used for validation purposes due to their limited accuracy. In view of previous experience with related radicals{,} the computed hyperfine coupling constants as well as molecular structures are expected to be very reliable and accurate.}, + Author = {Puzzarini, Cristina and Barone, Vincenzo}, + Date-Added = {2020-01-27 12:55:40 +0100}, + Date-Modified = {2020-01-27 12:56:33 +0100}, + Doi = {10.1039/B813145G}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6991--6997}, + Publisher = {The Royal Society of Chemistry}, + Title = {Assessment of a Computational Strategy Approaching Spectroscopic Accuracy for Structure{,} Magnetic Properties and Vibrational Frequencies of Organic Free Radicals: the F$_2$CN and F$_2$BO Case}, + Url = {http://dx.doi.org/10.1039/B813145G}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B813145G}} + +@article{Bar08b, + Abstract = {We present a new variational method to calculate the Franck--Condon factors beyond the harmonic approximation. This approach is successfully applied to the F2BO emission spectrum, rationalising the experimental data available on this molecular system. The natures of the two 12A1→X̃(12B2) and 12A1→12B1 emission bands have been investigated. It appears that only the latter transition has a vibronic structure due, essentially, to the first three vibrational states.}, + Author = {I Baraille and C Larrieu and A Dargelos and M Chaillet}, + Date-Added = {2020-01-27 12:52:34 +0100}, + Date-Modified = {2020-01-27 12:53:19 +0100}, + Doi = {https://doi.org/10.1016/S0301-0104(02)00679-1}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {9--20}, + Title = {A Variational Approach of the Calculation of Franck--Condon Factors: the F$_2$BO Emission Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010402006791}, + Volume = {282}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010402006791}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(02)00679-1}} + +@article{Dix60, + Author = {Dixon, R. N.}, + Date-Added = {2020-01-23 19:28:07 +0100}, + Date-Modified = {2020-01-23 19:28:49 +0100}, + Doi = {10.1139/p60-002}, + Eprint = {https://doi.org/10.1139/p60-002}, + Journal = {Canadian Journal of Physics}, + Number = {1}, + Pages = {10--16}, + Title = {A $^2\Pi-^2\Pi$ Electronic Band System of the Free NCO Radical}, + Url = {https://doi.org/10.1139/p60-002}, + Volume = {38}, + Year = {1960}, + Bdsk-Url-1 = {https://doi.org/10.1139/p60-002}} + +@article{Wu92, + Author = {Wu,Ming and Northrup,F. J. and Sears,Trevor J.}, + Date-Added = {2020-01-23 19:23:32 +0100}, + Date-Modified = {2020-01-23 19:24:28 +0100}, + Doi = {10.1063/1.463861}, + Eprint = {https://doi.org/10.1063/1.463861}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {4583--4595}, + Title = {Study of Renner--Teller, Spin--Orbit, and Fermiâ€Resonance Interactions in $\tilde{X} ^2\Pi (v_1v_20)$ Levels of NCO by Stimulated Emission Pumping Spectroscopy}, + Url = {https://doi.org/10.1063/1.463861}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.463861}} + +@article{Yaz05, + Author = {O. Yazidi and H. Gritli and G. Chambaud}, + Date-Added = {2020-01-23 18:09:16 +0100}, + Date-Modified = {2020-01-23 18:09:35 +0100}, + Doi = {10.1080/00268970500351193}, + Eprint = {https://doi.org/10.1080/00268970500351193}, + Journal = {Mol. Phys.}, + Number = {24}, + Pages = {3321--3336}, + Publisher = {Taylor & Francis}, + Title = {Electronic Structure and Reactivity of the CNO/NCO/CON Isomers}, + Url = {https://doi.org/10.1080/00268970500351193}, + Volume = {103}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500351193}} + +@article{Mor15, + Abstract = {Quartic force fields (QFFs) have been shown to be an effective, accurate, and relatively compact means of computing rovibrational spectroscopic data for numerous molecules with numerous applications. However, excited states have been nearly excluded from the this approach since most accurate QFFs are based on the ``gold standard'' coupled cluster singles, doubles, and perturbative triples [CCSD(T)] method which is not readily extended to excited states. In this work, rovibronic spectroscopic data is provided for the isoformyl radical, a molecule of significance in combustion and astrochemistry, both through the traditional means of variational access to excited states with CCSD(T) and in the novel extension of QFFs routinely to treat electronically excited states through the standard coupled cluster excited state approach, equation of motion (EOM) CCSD. It is shown here that the new EOM-based QFF provides structural parameters and rotational constants that are quite close to those from a related CCSD(T)-based QFF for the 1 2A″ excited state of HOC. The anharmonic vibrational frequency percent differences between the two QFFs are less than 0.4% for the O--H stretch, less than 1.9% for the C--O stretch, and around 3.0% for the bend. Even so, the pure excited state EOM-QFF anharmonic frequencies are still very good abinitio representations that may be applied to systems where electronically excited states are not variationally accessible. Additionally, rovibrational spectroscopic data is provided for the 1 2A′ ground state of HOC and for both the ground and excited state of DOC.}, + Author = {W. James Morgan and Ryan C. Fortenberry}, + Date-Added = {2020-01-23 14:01:57 +0100}, + Date-Modified = {2020-01-23 14:07:04 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2014.07.082}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Rovibronic transitions, Coupled cluster theory, Quartic force fields, EOM-CCSD, Spectroscopic data, Astrochemistry}, + Pages = {965--972}, + Title = {Quartic Force Fields for Excited Electronic States: Rovibronic Reference Data for the $1 ^2A'$ and $1 ^2A"$ States of the Isoformyl Radical, HOC}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142514011639}, + Volume = {135}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142514011639}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2014.07.082}} + +@article{Ser98, + Author = {Serrano-Andr{\'e}s,Luis and Forsberg,Niclas and Malmqvist,Per-{\AA}ke}, + Date-Added = {2020-01-23 13:47:37 +0100}, + Date-Modified = {2020-01-23 13:48:15 +0100}, + Doi = {10.1063/1.476138}, + Eprint = {https://doi.org/10.1063/1.476138}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7202--7216}, + Title = {Vibronic Structure in Triatomic Molecules: The Hydrocarbon Flame Bands of the Formyl Radical (HCO). A Theoretical Study}, + Url = {https://doi.org/10.1063/1.476138}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.476138}} + +@article{Nde16, + Author = {Ndengu{\'e},Steve Alexandre and Dawes,Richard and Guo,Hua}, + Date-Added = {2020-01-23 13:43:10 +0100}, + Date-Modified = {2020-01-23 13:43:46 +0100}, + Doi = {10.1063/1.4954374}, + Eprint = {https://doi.org/10.1063/1.4954374}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244301}, + Title = {A new set of Potential Energy Surfaces for HCO: Influence of Renner-Teller Coupling on the Bound and Resonance Vibrational States}, + Url = {https://doi.org/10.1063/1.4954374}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4954374}} + +@article{Tan82, + Abstract = {Extensive ab initio Cl calculations were carried out on the lower four doublet states of HCO. The results are used in assigning hydrocarbon flame bands, the upper state of the A and B bands being the B2A′ and C2A″ states. These two states are characterized as bonding of H with the Ï€-to-Ï€* state of CO.}, + Author = {Kiyoshi Tanaka and Kouichi Takeshita}, + Date-Added = {2020-01-23 13:33:39 +0100}, + Date-Modified = {2020-01-23 13:34:00 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(82)83606-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {373--378}, + Title = {On the Lower Excited States of the Formyl Radical HCO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261482836063}, + Volume = {87}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261482836063}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(82)83606-3}} + +@article{Kus08, + Author = {Kus,Tomasz and Bartlett,Rodney J.}, + Date-Added = {2020-01-23 13:30:14 +0100}, + Date-Modified = {2020-01-23 13:30:53 +0100}, + Doi = {10.1063/1.2975205}, + Eprint = {https://doi.org/10.1063/1.2975205}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104301}, + Title = {Different Equation-of-Motion Coupled Cluster Methods with Different Reference Functions: The formyl Radical}, + Url = {https://doi.org/10.1063/1.2975205}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2975205}} + +@article{Bao17, + Abstract = {Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems{,} which are harder and much less studied than excitation energies of closed-shell singlets. In the present work{,} we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods{,} including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles{,} doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods{,} including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods{,} we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states{,} and we found that among the MR methods{,} MC-PDFT stands out for its accuracy for the first four states out of the five doublet states studied this paper; this shows its efficiency for calculating doublet excited states.}, + Author = {Bao, Jie J. and Gagliardi, Laura and Truhlar, Donald G.}, + Date-Added = {2020-01-22 22:05:14 +0100}, + Date-Modified = {2020-01-22 22:05:46 +0100}, + Doi = {10.1039/C7CP05156E}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {30089--30096}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiconfiguration Pair-Density Functional Theory for Doublet Excitation Energies and Excited State Geometries: the Excited States of CN}, + Url = {http://dx.doi.org/10.1039/C7CP05156E}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP05156E}} + +@article{Tho04, + Abstract = {Full configuration interaction (FCI) and coupled cluster (CC) calculations are carried out for the CN radical and CN− using the cc-pVDZ and an augmented cc-pVDZ basis set. In addition, CC calculations including up to quadruple excitations are carried out using the cc-pVTZ basis. At the FCI level, the equilibrium distance is 1.1969 {\AA}, the harmonic frequency is 2020.1 cm−1, the electronic contribution to the atomization energy is 667 kJ/mol and the vertical electron affinity is 0.12962 Eh. The contributions from quadruple and quintuple excitations to the harmonic frequency are found to be 20 and 5 cm−1, respectively. The quadruple excitations give a contribution of 4 kJ/mol to the atomization energy and 0.00013 Eh to the vertical electron affinity. None of the calculations indicate that the convergence of the CC hierarchy is slower for open-shell than for closed-shell systems.}, + Author = {Lea Thogersen and Jeppe Olsen}, + Date-Added = {2020-01-22 21:57:40 +0100}, + Date-Modified = {2020-01-22 21:58:12 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2004.06.001}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {36--43}, + Title = {A Coupled Cluster and Full Configuration Interaction Study of CN and CN$^-$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261404008292}, + Volume = {393}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261404008292}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.06.001}} + +@article{Shi11, + Abstract = {The potential energy curves (PECs) of eight low-lying electronic states (X2Σ+, A2Π, B2Σ+, a4Σ+, D2Π, E2Σ+, 12Σ− and F2Δ) of the CN radical have been studied using the ab initio quantum chemical method. The calculations have been performed using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with the correlation-consistent basis sets of Dunning and co-workers. The effects on the PECs by the core--valence correlation and relativistic corrections are taken into account. The way to consider the relativistic correction is to use the second-order Douglas--Kroll Hamiltonian approximation. The core--valence correlation correction calculations are performed with the cc-pCVQZ basis set. The relativistic correction is carried out at the level of cc-pV5Z basis set. In order to obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). The PECs are extrapolated to the complete basis set (CBS) limit by the total-energy extrapolation scheme. With these PECs, the spectroscopic parameters (Te, Re, ωe, ωexe, ωeуe, Be, αe and γe) are determined and compared with those reported in the literature. Finally, with the PECs obtained by the MRCI+Q/CV+DK+Q5 calculations, the complete vibrational states are computed for the eight electronic states by solving the ro-vibrational Schr{\"o}dinger equation for the non-rotating radical, and the vibrational levels and inertial rotation and centrifugal distortion constants of the first 11 vibrational states are reported, which agree favorably with the available experimental data. The spectroscopic parameters of 12Σ− and F2Δ electronic states obtained by the MRCI+Q/CV+DK+Q5 calculations should be good predictions for future laboratory experiments.}, + Author = {De-heng Shi and Wen-tao Li and Jin-feng Sun and Zun-lue Zhu}, + Date-Added = {2020-01-22 21:53:00 +0100}, + Date-Modified = {2020-01-22 21:55:32 +0100}, + Doi = {https://doi.org/10.1016/j.jqsrt.2011.06.002}, + Issn = {0022-4073}, + Journal = {J. Quant. Spectrosc. Radiat. Transf.}, + Keywords = {Core--valence correlation correction, Relativistic correction, Molecular constant, Basis set extrapolation, Spectroscopic parameter}, + Number = {14}, + Pages = {2335--2346}, + Title = {MRCI Study on Spectroscopic and Molecular Properties of Several Low-Lying Electronic States of the CN Radical}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022407311002147}, + Volume = {112}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022407311002147}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jqsrt.2011.06.002}} + +@article{Zan16, + Abstract = {The ground and some excited electronic states of the methyl radical have been characterized by means of highly correlated ab intio techniques. The specific excited states investigated are those involved in the dissociation of the radical{,} namely the 3s and 3pz Rydberg states{,} and the A1 and B1 valence states crossing them{,} respectively. The C--H dissociative coordinate and the HCH bending angle were considered in order to generate the first two-dimensional ab initio representation of the potential surfaces of the above electronic states of CH3{,} along with the nonadiabatic couplings between them. Spectroscopic constants and frequencies calculated for the ground and bound excited states agree well with most of the available experimental data. Implications of the shape of the excited potential surfaces and couplings for the dissociation pathways of CH3 are discussed in the light of recent experimental results for dissociation from low-lying vibrational states of CH3. Based on the ab initio data some predictions are made regarding methyl photodissociation from higher initial vibrational states.}, + Author = {Zanchet, A. and Ba{\~n}ares, L. and Senent, M. L. and Garc{\'\i}a-Vela, A.}, + Date-Added = {2020-01-22 20:48:07 +0100}, + Date-Modified = {2020-01-22 20:48:34 +0100}, + Doi = {10.1039/C6CP05960K}, + Issue = {48}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {33195--33203}, + Publisher = {The Royal Society of Chemistry}, + Title = {An ab initio Study of the Ground and Excited Electronic Statesof the Methyl Radical}, + Url = {http://dx.doi.org/10.1039/C6CP05960K}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05960K}} + +@article{Fu05, + Author = {Fu,H. B. and Hu,Y. J. and Bernstein,E. R.}, + Date-Added = {2020-01-22 20:42:39 +0100}, + Date-Modified = {2020-01-22 20:43:10 +0100}, + Doi = {10.1063/1.2135772}, + Eprint = {https://doi.org/10.1063/1.2135772}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234307}, + Title = {IR/UV Double Resonant Spectroscopy of the Methyl Radical: Determination of $\nu_3$ in the $3p_z$ Rydberg State}, + Url = {https://doi.org/10.1063/1.2135772}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2135772}} + +@article{Set03b, + Abstract = {Two-color polarization spectroscopy (TC-PS) and two-color resonant four-wave mixing spectroscopy (TC-RFWM) are used to detect photolytically produced CH3 radicals. An infrared laser pumps individual lines in the ν3 fundamental of the X̃2A2″ state, and an ultraviolet laser probes the pumped levels to reveal rotationally resolved spectra of transitions to the predissociated B̃2A1′ state. The spectra are fit with a complex Lorentzian lineshape and yield an updated value of 46239.4$\pm$1.2cm−1 for T0 of the B̃ state. A detection limit of 2×1013 CH3 molecules per cm3 per quantum state is observed for these coherent double-resonance techniques.}, + Author = {Thomas B Settersten and Roger L Farrow and Jeffrey A Gray}, + Date-Added = {2020-01-22 20:40:03 +0100}, + Date-Modified = {2020-01-22 20:40:26 +0100}, + Doi = {https://doi.org/10.1016/S0009-2614(03)00062-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {204--210}, + Title = {Coherent Infrared--Ultraviolet Double-Resonance Spectroscopy of CH$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261403000629}, + Volume = {370}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261403000629}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(03)00062-9}} + +@article{Meb97b, + Abstract = {The geometries, vibrational frequencies and vertical and adiabatic excitation energies of the excited valence and Rydberg 3s, 3p, 3d, and 4s electronic states of CH3 have been studied using ab initio molecular orbital multiconfigurational SCF (CASSCF), internally contracted multireference configuration interaction (MRCI) and equation-of-motion coupled cluster (EOM-CCSD) methods. The vibronic spectra are determined through the calculation of Franck-Condon factors. Close agreement between theory and experiment has been found for the excitation energies, vibrational frequencies and vibronic spectra. The adiabatic excitation energies of the Rydberg 3s B̃ 2A′1 and 3p 2 2A″2 states are calculated to be 46435 and 60065 cm−1 compared to the experimental values of 46300 and 59972 cm−1, respectively. The valence 2A″ excited state of CH3 has been found to have a pyramidal geometry within Cs symmetry and to be adiabatically by 97 kcal/mol higher in energy than the ground state. The 2A″ state is predicted to be stable by 9 and 13 kcal/mol with respect to H2 and H elimination.}, + Author = {Alexander M. Mebel and Sheng-Hsien Lin}, + Date-Added = {2020-01-22 20:30:34 +0100}, + Date-Modified = {2020-01-22 20:31:19 +0100}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00363-1}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {329--341}, + Title = {Excited Electronic States of the Methyl Radical. Ab Initio Molecular Orbital Study of Geometries, Excitation Energies and Vibronic Spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003631}, + Volume = {215}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003631}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00363-1}} + +@article{Kal03, + Author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Szalay,P{\'e}ter G.}, + Date-Added = {2020-01-22 16:27:36 +0100}, + Date-Modified = {2020-01-22 16:28:06 +0100}, + Doi = {10.1063/1.1589003}, + Eprint = {https://doi.org/10.1063/1.1589003}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2991--3004}, + Title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models}, + Url = {https://doi.org/10.1063/1.1589003}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1589003}} + +@article{Jak06, + Author = {Jakubek,Z. J. and Bunker,P. R. and Zachwieja,M. and Nakhate,S. G. and Simard,B. and Yurchenko,S. N. and Thiel,W. and Jensen,Per}, + Date-Added = {2020-01-22 15:34:00 +0100}, + Date-Modified = {2020-01-22 15:35:10 +0100}, + Doi = {10.1063/1.2168155}, + Eprint = {https://doi.org/10.1063/1.2168155}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094306}, + Title = {A Dispersed Fluorescence and ab initio Investigation of the $\tilde{X} ^2B_1$ and $\tilde{A} ^2A_1$ Electronic States of the PH$_2$ Molecule}, + Url = {https://doi.org/10.1063/1.2168155}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2168155}} + +@article{Yur06, + Abstract = {We use previously determined potential energy surfaces for the Renner-coupled X∼2B1 and A∼2A1 electronic states of the phosphino (PH2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X∼ state. We show how spin--orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X∼ and A∼ states, and the X∼--A∼ transition moment surface, in order to obtain spectral intensities.}, + Author = {S.N. Yurchenko and W. Thiel and Per Jensen and P.R. Bunker}, + Date-Added = {2020-01-22 15:31:53 +0100}, + Date-Modified = {2020-01-22 15:32:46 +0100}, + Doi = {https://doi.org/10.1016/j.jms.2006.07.002}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Phosphino, Renner, Local mode, Ab initio, Dipole moment, Intensity}, + Number = {2}, + Pages = {160--173}, + Title = {Rotation-Vibration Energy Level Clustering in the $\tilde{X} ^2B_1$ Ground Electronic State of PH$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285206002116}, + Volume = {239}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285206002116}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2006.07.002}} + +@article{Woo01, + Author = {Woodcock, H. Lee and Wesolowski, Steven S. and Yamaguchi, Yukio and Schaefer, Henry F.}, + Date-Added = {2020-01-22 15:22:50 +0100}, + Date-Modified = {2020-01-22 15:23:51 +0100}, + Doi = {10.1021/jp0042258}, + Eprint = {https://doi.org/10.1021/jp0042258}, + Journal = {J. Phys. Chem. A}, + Number = {20}, + Pages = {5037--5045}, + Title = {A Systematic Study of the $\tilde{X} ^2B_1$, $\tilde{A} ^2A_1$, and $\tilde{B} ^2B_2$ States of the Neutral Radical PH$_2$}, + Url = {https://doi.org/10.1021/jp0042258}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0042258}} + +@article{Per95, + Abstract = {The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH2 in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.}, + Author = {Peri{\'{c}}, M. and Ostoji{\'{c}}, B. and Peyerimhoff, S. D.}, + Date-Added = {2020-01-22 15:12:10 +0100}, + Date-Modified = {2020-01-22 15:12:49 +0100}, + Day = {01}, + Doi = {10.1007/BF01437569}, + Issn = {1431-5866}, + Journal = {Z. Physik D.}, + Month = {Dec}, + Number = {4}, + Pages = {241--249}, + Title = {Ab initio Calculation of the Potential Surfaces and the Electronic Transition Moments for the Valence and Rydberg Doublet Electronic States of BH$_2$}, + Url = {https://doi.org/10.1007/BF01437569}, + Volume = {34}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01437569}} + +@article{Sun15d, + Author = {Sunahori,Fumie X. and Gharaibeh,Mohammed and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2020-01-22 15:02:16 +0100}, + Date-Modified = {2020-01-22 15:03:00 +0100}, + Doi = {10.1063/1.4919094}, + Eprint = {https://doi.org/10.1063/1.4919094}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174302}, + Title = {BH2 Revisited: New, Extensive Measurements of Laser-Induced Fluorescence Transitions and Ab Initio Calculations of Near-Spectroscopic Accuracy}, + Url = {https://doi.org/10.1063/1.4919094}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4919094}} + +@article{Elk17, + Abstract = {A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules.}, + Author = {Nayla El-Kork and Nariman Abu el kher and Farah Korjieh and John Anwar Chtay and Mahmoud Korek}, + Date-Added = {2020-01-22 14:54:23 +0100}, + Date-Modified = {2020-01-22 14:54:56 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2017.01.035}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Ab initio calculation, Electronic structure, Spectroscopic constants, Potential energy curves, Dipole moments, Rovibrational calculation}, + Pages = {170--196}, + Title = {Electronic Structure of the Polar Molecules XF (X: Be, Mg, Ca) with Rovibrational and Dipole Moment Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S138614251730046X}, + Volume = {177}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S138614251730046X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2017.01.035}} + +@article{Orn92, + Author = {F.R. Ornellas and F.B.C. Machado and O. Roberto-Neto}, + Date-Added = {2020-01-22 14:33:59 +0100}, + Date-Modified = {2020-01-22 14:34:41 +0100}, + Doi = {10.1080/00268979200103051}, + Eprint = {https://doi.org/10.1080/00268979200103051}, + Journal = {Mol. Phys.}, + Number = {6}, + Pages = {1169--1185}, + Publisher = {Taylor & Francis}, + Title = {A Theoretical Study of the Molecules BeF and BeF$^+$ in their Lowest-Lying Electronic States}, + Url = {https://doi.org/10.1080/00268979200103051}, + Volume = {77}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979200103051}} + +@article{Koz06, + Author = {Koziol, Lucas and Levchenko, Sergey V. and Krylov, Anna I.}, + Date-Added = {2020-01-21 19:29:03 +0100}, + Date-Modified = {2020-02-26 08:24:29 +0100}, + Doi = {10.1021/jp055375r}, + Eprint = {https://doi.org/10.1021/jp055375r}, + Journal = {J. Phys. Chem. A}, + Number = {8}, + Pages = {2746-2758}, + Title = {Beyond Vinyl: Electronic Structure of Unsaturated Propen-1-yl, Propen-2-yl, 1-Buten-2-yl, and trans-2-Buten-2-yl Hydrocarbon Radicals}, + Url = {https://doi.org/10.1021/jp055375r}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp055375r}} + +@article{Meb97, + Abstract = {Eight excited doublet electronic states of C2H3 have been studied using multireference configuration interaction calculations. Close agreement of the excitation energies with experiment is found for the {\~A}2A″, 52A′ (σ-n), and 32A″ (Ï€-R) states where the experimental data are available. The undiscovered B 2 2A″ (n - π∗) state is predicted to have the adiabatic and vertical excitation energies of 33530 and 38546 cm−1, respectively. The Ï€-π∗C 2 2A′ state with the vertical energy of 45001 cm−1 is predicted to be difficult to observe because of the small oscillator strength.}, + Author = {Alexander M. Mebel and Yit-Tsong Chen and Sheng-Hsien Lin}, + Date-Added = {2020-01-21 19:22:26 +0100}, + Date-Modified = {2020-01-21 19:22:54 +0100}, + Doi = {https://doi.org/10.1016/S0009-2614(97)00706-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {19--27}, + Title = {Ab initio Molecular Orbital Study of Excited Electronic States of the Vinyl Radical}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261497007069}, + Volume = {275}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261497007069}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(97)00706-9}} + +@article{Pib99, + Author = {Pibel,Charles D. and McIlroy,Andrew and Taatjes,Craig A. and Alfred,Sterling and Patrick,Katina and Halpern,Joshua B.}, + Date-Added = {2020-01-21 18:40:37 +0100}, + Date-Modified = {2020-01-21 18:41:39 +0100}, + Doi = {10.1063/1.477850}, + Eprint = {https://doi.org/10.1063/1.477850}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1841--1843}, + Title = {The Vinyl Radical ($\tilde{A}^2A"\leftarrow\tilde{X}^2A'$) Spectrum Between 530 and 415 nm Measured by Cavity Ring-Down Spectroscopy}, + Url = {https://doi.org/10.1063/1.477850}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477850}} + +@article{Wan96b, + Abstract = {The molecular structure, intramolecular rearrangement and dissociation energy of C2H3 have been studied with high-level ab initio calculations using ACES II and MOLCAS-2 programs. In the structural calculations of C2H3, the optimized geometry and vibrational frequencies of X2A′, the vertical electronic transition energies (A2A″ ↠X2A′ and B2A′ ↠X2A′), the vertical ionization potential and the permanent dipole moment of X2A′ have been computed. The harmonic vibrational frequencies and infrared intensities of C2H3X2A′ obtained from this calculation will help the spectroscopic observation for the vibrational modes, most of which are unobserved. The calculated vertical transition energy, 25529 cm−1 for A2A″ ↠A2A′, and the vertical ionization potential, 8.33 eV from an MRCI method with atomic natural orbitals, are in excellent agreement with the experimental values of 24815 cm−1 and 8.25 eV, respectively. The vertical transition of B2A′ ↠X2A′, predicted to be 43910 cm−1 from this work, will facilitate the experimental search for the undiscovered BÌ„ state of C2H3 through spectroscopic observation. In calculating the intramolecular rearrangement in C2H3X2A′, using CCSD(T)/Dunning's triple zeta polarizations, the non-classical structure with a hydrogen atom bridged between the Cî—»C bond has been found to lie at least 47 kcal/mol above the classical equilibrium structure. The calculation also indicates that the non-classical C2H3X2A′ is an unstable isomer, corresponding to a transition state. The computed barrier for the tunnelling of α-H in C2H3X2A′ is also in excellent agreement with the upper bound limit of < 1500 cm−1. determined from high-resolution infrared spectroscopy. The dissociation energy of C2H3 → C2H2 + H and the energy difference between the isomers of acetylene and vinylidene, calculated in the present study, are also consistent with experimental measurements.}, + Author = {Jeng-Han Wang and Hung-Chang Chang and Yit-Tsong Chen}, + Date-Added = {2020-01-21 18:35:32 +0100}, + Date-Modified = {2020-01-21 18:36:15 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00441-6}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {43--56}, + Title = {Theoretical Study of Isomeric Structures and Low-Lying Electronic States of the Vinyl Radical C$_2$H$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495004416}, + Volume = {206}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495004416}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00441-6}} + +@article{Gas10, + Author = {Gasser, Michael and Frey, Jann A. and Hostettler, Jonas M. and Bach, Andreas and Chen, Peter}, + Date-Added = {2020-01-18 19:50:50 +0100}, + Date-Modified = {2020-01-18 19:51:40 +0100}, + Doi = {10.1021/jp907524s}, + Eprint = {https://doi.org/10.1021/jp907524s}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Pages = {4704--4711}, + Title = {Vibronic Structure of the $3s$ and $3p$ Rydberg States of the Allyl Radical}, + Url = {https://doi.org/10.1021/jp907524s}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp907524s}} + +@article{Gas09, + Author = {Gasser,Michael and Schulenburg,Anna M. and Dietiker,Peter M. and Bach,Andreas and Merkt,Fr{\'e}d{\'e}ric and Chen,Peter}, + Date-Added = {2020-01-18 19:47:15 +0100}, + Date-Modified = {2020-01-18 19:47:40 +0100}, + Doi = {10.1063/1.3157185}, + Eprint = {https://doi.org/10.1063/1.3157185}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014304}, + Title = {Single-Photon and Resonance-Enhanced Multiphoton Threshold Ionization of the Allyl Radical}, + Url = {https://doi.org/10.1063/1.3157185}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3157185}} + +@article{Ha86, + Author = {Ha,Taeâ€Kyu and Baumann,H. and Oth,J. F. M.}, + Date-Added = {2020-01-18 19:41:11 +0100}, + Date-Modified = {2020-01-18 19:41:55 +0100}, + Doi = {10.1063/1.451234}, + Eprint = {https://doi.org/10.1063/1.451234}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1438--1442}, + Title = {Ab initio CI Study of the Electronic Spectrum of the Allyl Radical (CH$_2$--CH--CH$_2$)}, + Url = {https://doi.org/10.1063/1.451234}, + Volume = {85}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.451234}} + +@article{Aqu03b, + Abstract = {In this Letter, we report the electronic spectrum of the allyl radical, obtained with multiconfigurational perturbation theory (MS-CASPT2). The assignment of the spectrum is in accordance with experiment to within 0.2 eV. We have computed the complete first Rydberg series and the beginning of the second Rydberg series. A new valence-excited 2B1 state has been found which has hitherto been hidden by Rydberg transitions. A rationalisation of the electronic spectrum is provided in terms of resonance forms in ground and excited states. This model shows that while a multiconfigurational wavefunction is necessary to qualitatively model the system, the large ionic character of the valence electronic states makes an accurate treatment of the dynamical correlation necessary for a quantitative description of the spectrum.}, + Author = {Francesco Aquilante and Kasper P Jensen and Bj{\"o}rn O Roos}, + Date-Added = {2020-01-18 19:33:39 +0100}, + Date-Modified = {2020-01-18 19:34:06 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2003.09.079}, + Issn = {0009-2614}, + Journal = {Chemical Physics Letters}, + Number = {5}, + Pages = {689--698}, + Title = {The Allyl Radical Revisited: a Theoretical Study of the Electronic Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261403016385}, + Volume = {380}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261403016385}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2003.09.079}} + +@article{Mac10, + Author = {Mach, Taylor J. and King, Rollin A. and Crawford, T. Daniel}, + Date-Added = {2020-01-18 19:32:00 +0100}, + Date-Modified = {2020-01-18 19:32:11 +0100}, + Doi = {10.1021/jp102292x}, + Eprint = {https://doi.org/10.1021/jp102292x}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8852--8857}, + Title = {A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical}, + Url = {https://doi.org/10.1021/jp102292x}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp102292x}} + +@article{For91, + Abstract = {The resonance-enhanced multiphoton ionization (REMPI) of the OH radical in the gas phase was studied using an isothermal discharge-flow reactor for the production of OH radicals (H+NO2→OH+NO), tunable laser light from an excimer-pumped dye laser, and a time-of-flight (TOF) mass spectrometer. A mass-resolved REMPI spectrum was found in the wavelength region of 290--310 nm, which is assigned to a (3+1) ionization process. An ab initio quantum-chemical calculation predicts the Rydberg state, verified by the experiment.}, + Author = {R. Forster and H. Hippler and K. Hoyermann and G. Rohde and Lawrence B. Harding}, + Date-Added = {2020-01-16 13:10:41 +0100}, + Date-Modified = {2020-01-16 13:11:10 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(91)80160-Y}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {465--470}, + Title = {REMPI Mass Spectrum of the OH Radical in the Gas Phase}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149180160Y}, + Volume = {183}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180160Y}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80160-Y}} + +@article{Cur66, + Author = {Currie,C. L. and Ramsay,D. A.}, + Date-Added = {2020-01-16 11:00:37 +0100}, + Date-Modified = {2020-01-16 11:00:51 +0100}, + Doi = {10.1063/1.1727594}, + Eprint = {https://doi.org/10.1063/1.1727594}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {488--491}, + Title = {Electronic Absorption Spectrum and Dissociation Energy of the Allyl Radical}, + Url = {https://doi.org/10.1063/1.1727594}, + Volume = {45}, + Year = {1966}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1727594}} + +@article{Sli05, + Author = {Slipchenko,Lyudmila V. and Krylov,Anna I.}, + Date-Added = {2020-01-16 10:44:29 +0100}, + Date-Modified = {2020-01-16 10:44:56 +0100}, + Doi = {10.1063/1.2006091}, + Eprint = {https://doi.org/10.1063/1.2006091}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084107}, + Title = {Spin-Conserving and Spin-Flipping Equation-of-Motion Coupled-Cluster Method with Triple Excitations}, + Url = {https://doi.org/10.1063/1.2006091}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2006091}} + +@article{Hud83, + Author = {Hudgens,Jeffrey W. and DiGiuseppe,T. G. and Lin,M. C.}, + Date-Added = {2020-01-16 09:06:04 +0100}, + Date-Modified = {2020-01-16 09:06:34 +0100}, + Doi = {10.1063/1.445857}, + Eprint = {https://doi.org/10.1063/1.445857}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {571--582}, + Title = {Two Photon Resonance Enhanced Multiphoton Ionization Spectroscopy and State Assignments of the Methyl Radical}, + Url = {https://doi.org/10.1063/1.445857}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.445857}} + +@article{Pit08, + Abstract = {Abstract The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have been generated as centered onto the Be atom. The resulting basis set can be described as 4s2p1d/2s1p (Be/H) + 4s4p3d. It allows to calculate Rydberg states up to n= {3,4,5} of the s, p, and d series of Rydberg states. The FCI vertical ionization potential for the same basis set and geometry amounts to 8.298 eV. Other properties such as FCI electric dipole and quadrupole moments and FCI transition dipole and quadrupole moments have also been calculated. The results provide a set of benchmark values for energies, wave functions, properties, and transition properties for the five electron BeH molecule. Most of the states have large multiconfigurational character in spite of their essentially single excited nature and a number of them present an important Rydberg-valence mixing that is achieved through the mixed nature of the particle MO of the single excitations. {\copyright} 2007 Wiley Periodicals, Inc. J Comput Chem, 2008}, + Author = {Pitarch-Ruiz, J. and S{\'a}nchez-Mar{\'\i}n, J. and Velasco, A. M.}, + Date-Added = {2020-01-16 08:51:25 +0100}, + Date-Modified = {2020-01-16 08:51:54 +0100}, + Doi = {10.1002/jcc.20811}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20811}, + Journal = {J. Comput. Chem.}, + Keywords = {FCI calculations, Rydberg and valence states, excitation energies of BeH, FCI dipole and quadrupole moments, FCI transition moments}, + Number = {4}, + Pages = {523--532}, + Title = {Full Configuration Interaction Calculation of the Low Lying Valence and Rydberg States of BeH}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20811}, + Volume = {29}, + Year = {2008}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20811}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.20811}} + +@article{Taj20a, + Author = {Tajti, Attila and Tulip{\'a}n, Levente and Szalay, P{\'e}ter G.}, + Date-Added = {2020-01-14 16:55:21 +0100}, + Date-Modified = {2020-01-14 16:55:39 +0100}, + Doi = {10.1021/acs.jctc.9b01065}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b01065}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 31820977}, + Number = {1}, + Pages = {468--474}, + Title = {Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/acs.jctc.9b01065}, + Volume = {16}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01065}} + +@article{Loo20b, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2020-01-14 16:49:45 +0100}, + Date-Modified = {2020-03-05 14:59:53 +0100}, + Doi = {10.1021/acs.jpclett.9b03652}, + Eprint = {https://doi.org/10.1021/acs.jpclett.9b03652}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {974--980}, + Title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?}, + Url = {https://doi.org/10.1021/acs.jpclett.9b03652}, + Volume = {11}, + Year = {2020}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}} + +@article{Fan07, + Author = {Fan, Peng-Dong and Kamiya, Muneaki and Hirata, So}, + Date-Added = {2020-01-11 14:02:01 +0100}, + Date-Modified = {2020-01-11 14:02:22 +0100}, + Doi = {10.1021/ct600270c}, + Eprint = {https://doi.org/10.1021/ct600270c}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1036--1046}, + Title = {Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States}, + Url = {https://doi.org/10.1021/ct600270c}, + Volume = {3}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct600270c}} + +@article{Mau95, + Abstract = {Abstract A comparison of restricted open-shell (spin-adapted) and unrestricted (non-spin-adapted) single-excitation configuration interaction (ROCIS and UCIS) for open-shell systems is presented. We give an expression for the expectation value of S2 for the UCIS wave function and discuss its role as a diagnostic for the quality of CIS excitation energies. We show that spin-adapted ROCIS can be implemented such that it scales at half the computational cost of the unrestricted method. Vertical excitation energies from the ROCIS and UCIS methods are compared against experiment for the first several excited states of the BeH, BeF, CH, CH3, CN, CO+, NO, OH, and CH2NO2 radicals. {\copyright} 1995 John Wiley \& Sons, Inc.}, + Author = {Maurice, David and Head-Gordon, Martin}, + Date-Added = {2020-01-11 13:54:30 +0100}, + Date-Modified = {2020-01-11 13:54:57 +0100}, + Doi = {10.1002/qua.560560840}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560560840}, + Journal = {Int. J. Quantum Chem.}, + Number = {S29}, + Pages = {361--370}, + Title = {Configuration Interaction with Single Substitutions for Excited States of Open-Shell Molecules}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560560840}, + Volume = {56}, + Year = {1995}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560560840}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.560560840}} + +@article{Sza00, + Author = {Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen}, + Date-Added = {2020-01-11 13:41:53 +0100}, + Date-Modified = {2020-01-11 13:42:24 +0100}, + Doi = {10.1063/1.480952}, + Eprint = {https://doi.org/10.1063/1.480952}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4027--4036}, + Title = {Spin-Restricted Open-Shell Coupled-Cluster Theory for Excited States}, + Url = {https://doi.org/10.1063/1.480952}, + Volume = {112}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480952}} + +@article{Smi05b, + Author = {Smith,Christopher E. and King,Rollin A. and Crawford,T. Daniel}, + Date-Added = {2020-01-11 13:36:33 +0100}, + Date-Modified = {2020-01-11 13:37:14 +0100}, + Doi = {10.1063/1.1835953}, + Eprint = {https://doi.org/10.1063/1.1835953}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {054110}, + Title = {Coupled Cluster Methods Including Triple Excitations for Excited States of Radicals}, + Url = {https://doi.org/10.1063/1.1835953}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1835953}} + +@article{Cha95c, + Author = {Chang,Bor-Chen and Sears,Trevor J.}, + Date-Added = {2020-01-08 20:28:41 +0100}, + Date-Modified = {2020-01-08 20:29:32 +0100}, + Doi = {10.1063/1.1703016}, + Eprint = {https://doi.org/10.1063/1.1703016}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {6347--6353}, + Title = {Frequency-Modulation Transient Absorption Spectrum of the HCCl $\tilde{A}^1A''(0,0,0) \leftarrow \tilde{X}^1A'(0,0,0)$ Transition}, + Url = {https://doi.org/10.1063/1.1703016}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1703016}} + +@article{Kak83, + Abstract = {The cw dye laser excitation spectrum of the {\~A}1A″(050) ↠X̃1A′(000) vibronic band of HCCl was observed between 16 539 and 16 656 cm−1 with the Doppler-limited resolution, 0.03 cm−1. The HCCl molecule was generated by the reaction of discharged CF4 with CH3Cl. The observed spectra were assigned to c-type transitions with ΔKa = $\pm$1 and also to axis-switching transitions with ΔKa = 0 or −2, but all with K′a = 0, both for HC35Cl and HC37Cl. A rotational analysis yielded the rotational constants and quartic centrifugal distortion constants for the ground vibronic state and the band origin. A weak vibronic band, about one-third as intense as the main band, was found at about 57 cm−1 to the violet of the main band for both isotopic species, and was ascribed to a transition from the ground vibronic state to a vibrational level, possibly (041), of the {\~A} state. The rotational levels of HC35Cl in the {\~A} state showed a large perturbation; the J′ = 8, 9, and 10 levels were found to be split into two components. A normal coordinate analysis was carried out to calculate the centrifugal distortion constants and the inertia defect, which were in fair agreement with the observed values. The molecular structure of HCCl in the ground vibronic state was recalculated from the rotational constants of the two isotopic species combined with the 0.75B0 + 0.25C0 value previously reported for DC35Cl.}, + Author = {Masao Kakimoto and Shuji Saito and Eizi Hirota}, + Date-Added = {2020-01-08 20:11:45 +0100}, + Date-Modified = {2020-01-08 20:12:05 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(83)90345-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {194--203}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of HCCl}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285283903454}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285283903454}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(83)90345-4}} + +@article{Sha15c, + Author = {Shan, Shimin and Zhang, Xiaomei and Sun, Erping and Xu, Haifeng and Yan, Bing}, + Date-Added = {2020-01-08 20:00:53 +0100}, + Date-Modified = {2020-03-05 14:58:05 +0100}, + Doi = {10.1021/acs.jpca.5b07543}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b07543}, + Journal = {J. Phys. Chem. A}, + Number = {41}, + Pages = {10309--10315}, + Title = {Theoretical Study on the Excited Electronic States of CHCl: Application to Photodissociation at 193 nm}, + Url = {https://doi.org/10.1021/acs.jpca.5b07543}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b07543}} + +@article{Sun14c, + Abstract = {High-level calculations using internally contracted multireference configuration interaction including Davidson correction (icMRCI+Q) method have been carried out for the ground singlet states, the first excited states, and the lowest triplet states of a series of fluorine-substituted carbenes FCX (X = H, F, Cl, Br, and I). Equilibrium geometries and vibrational frequencies of the three electronic states, adiabatic transition energy of the first excited singlet state, as well as the ground singlet---lowest triplet energy gap (S-T gap) of each of FCX carbenes have been obtained. Effects of the basis set of icMRCI+Q calculation on the geometries and energies have been investigated. In addition, various corrections, including the scalar relativistic effect, spin-orbit coupling, and core-valence correlation, have been studied in calculating the transition energies and the S-T gaps, especially for heavy-atom carbenes. This results have been compared with previous calculations using a variety of methods. Our icMRCI+Q results are in very good agreement with the high-resolution laser-based spectroscopic results where available. Some structure and spectroscopic constants of the fluorine-substituted carbenes which are void in the literature have been provided with consistent high-level calculations. {\copyright} 2013 Wiley Periodicals, Inc.}, + Author = {Sun, Erping and Zhang, Junfeng and Li, Rui and Sun, Qixiang and Wei, Changli and Xu, Haifeng and Yan, Bing}, + Date-Added = {2020-01-08 19:54:28 +0100}, + Date-Modified = {2020-01-08 19:55:11 +0100}, + Doi = {10.1002/qua.24537}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24537}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {fluorine-substituted carbenes, excited states, icMRCI+Q}, + Number = {1}, + Pages = {66--73}, + Title = {Geometries, Vibrational Frequencies, and Excitation Energies of a Series of Fluorine-Substituted Carbenes, FCX (X = H, F, Cl, Br, And I): A High-Level Multireference Configuration Interaction Study}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24537}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24537}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.24537}} + +@article{Sch99b, + Author = {Schmidt,Timothy W. and Bacskay,George B. and Kable,Scott H.}, + Date-Added = {2020-01-08 19:52:17 +0100}, + Date-Modified = {2020-01-08 19:53:10 +0100}, + Doi = {10.1063/1.479068}, + Eprint = {https://doi.org/10.1063/1.479068}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {11277--11285}, + Title = {Characterization of the $\tilde{A}(^1A'')$ State of HCF by Laser Induced Fluorescence Spectroscopy}, + Url = {https://doi.org/10.1063/1.479068}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479068}} + +@article{Tao06, + Author = {Tao,Chong and Mukarakate,Calvin and Reid,Scott A.}, + Date-Added = {2020-01-08 19:40:58 +0100}, + Date-Modified = {2020-01-08 19:41:09 +0100}, + Doi = {10.1063/1.2204916}, + Eprint = {https://doi.org/10.1063/1.2204916}, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {224314}, + Title = {Fluorescence excitation and single vibronic level emission spectroscopy of the {\~A}A″1â†X̃A′1 system of CHCl}, + Url = {https://doi.org/10.1063/1.2204916}, + Volume = {124}, + Year = {2006}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2204916}} + +@article{Kak81, + Abstract = {The cw dye laser excitation spectrum of the {\~A}1A″(000) ↠X̃1A′(000) vibronic band of HCF was observed between 17 188 and 17 391 cm−1 with the Doppler-limited resolution, 0.04 cm−1. The HCF molecule was produced by the reaction of discharged CF4 with CH3F, and 853 lines were observed, of which 516 transitions were assigned to K′a ↠K″a = 3 ↠4, 2 ↠3, 1 ↠2, 0 ↠1, 1 ↠0, 2 ↠1, 0 ↠0, 1 ↠1, 2 ↠2, 3 ↠3, 2 ↠0, and 0 ↠2 subbands. A rotational analysis yielded the rotational constants and quartic and sextic centrifugal distortion constants for both the {\~A} and X̃ states and the band origin, with good precision. The molecular constants determined reproduce the observed transition frequencies with an average deviation of 0.0038 cm−1. Small rotational perturbations in the excited state were found at J = 5, 6 and J = 10, 11 of J1,J and at J = 15, 16 of J2,J−1 levels.}, + Author = {Masao Kakimoto and Shuji Saito and Eizi Hirota}, + Date-Added = {2020-01-08 19:34:34 +0100}, + Date-Modified = {2020-01-08 19:34:58 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(81)90181-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {300--310}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of HCF}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285281901818}, + Volume = {88}, + Year = {1981}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285281901818}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(81)90181-8}} + +@article{Chr02, + Author = {Christiansen,Ove and Ruden,Torgeir A. and Ruud,Kenneth and Helgaker,Trygve}, + Date-Added = {2020-01-08 19:24:23 +0100}, + Date-Modified = {2020-01-08 19:24:52 +0100}, + Doi = {10.1063/1.1468639}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1468639}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {8334--8342}, + Title = {Vibronic Transitions from Coupled-Cluster Response Theory: Theory and Application to HSiF and H2O}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1468639}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1468639}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1468639}} + +@article{Ran16b, + Abstract = {We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck--Condon approximation combined with the Duschinsky and Herzberg--Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg--Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group.}, + Author = {Yibin Ran and Min Pang and Wei Shen and Ming Li and Rongxing He}, + Date-Added = {2020-01-08 17:24:26 +0100}, + Date-Modified = {2020-01-08 17:32:15 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2016.05.020}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Absorption and emission spectra, Photoelectron spectra, Anharmonic, Franck--Condon, Herzberg--Teller}, + Pages = {1--11}, + Title = {Vibrationally High-Resolved Electronic Spectra of MCl$_2$ (M=C, Si, Ge, Sn, Pb) and Photoelectron Spectra of MCl$_2^-$}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142516302724}, + Volume = {167}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142516302724}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2016.05.020}} + +@article{Du91, + Abstract = {The reactions of Ar(3P0.2) atoms with SiCl4 and SiHCl3, as well as direct electron impact with SiCl4, give an intense emission system from 500 to 650 nm. Based upon the spectroscopic constants of the upper and lower states and the long lifetime, ≈ 11 $\pm$ 2 ms, the emission is assigned as the SiCl2 ({\~a} 3B1-X̃ 1A1) transition. The energy for SiCl2({\~a}) is 2.35 eV; the bending frequency of the upper state is 159 $\pm$ 2 cm−1. The quenching rate constants of SiCl2({\~a}) by NO, C2H4, NH3 and CH4 are 1.2 × 10−11, 1.3 × 10−11, 4.1 × 10−13, and 1.5 × 10−15 cm3 molecule−1 s−1, respectively.}, + Author = {Kangyan Du and Xiaoshan Chen and D.W. Setser}, + Date-Added = {2020-01-08 17:17:30 +0100}, + Date-Modified = {2020-01-08 17:18:50 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(91)80082-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {344--350}, + Title = {Identification of the SiCl$_2$ ($\tilde{a} ^3B_1-\tilde{X} ^1A_1$) Emission System and a Flow Reactor Source of SiCl$_2$ ($\tilde{a} ^3B_1$)}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261491800829}, + Volume = {181}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261491800829}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80082-9}} + +@article{Cha99, + Annote = {doi: 10.1021/jp984801o}, + Author = {Chau, Foo-Tim and Wang, De-Chao and Lee, Edmond P. F. and Dyke, John M. and Mok, Daniel K. W.}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {1999/06/01}, + Date = {1999/06/01}, + Date-Added = {2020-01-08 16:21:10 +0100}, + Date-Modified = {2020-01-08 16:22:10 +0100}, + Doi = {10.1021/jp984801o}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp984801o}, + Month = {06}, + Number = {25}, + Pages = {4925--4932}, + Publisher = {American Chemical Society}, + Title = {$\tilde{A}^1A_1$, $\tilde{a}^3B_1$, and $\tilde{A}^1B_1$ States of SiCl$_2$: Ab Initio Calculations and Simulation of Emission Spectra}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jp984801o}, + Volume = {103}, + Year = {1999}, + Year1 = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp984801o}} + +@article{Gol93, + Abstract = {Abstract The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initio methods at levels up to MP2/6-311G**//MP4/6-311G** as well as TZV + + ** CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experimental values. The HCP molecule is predicted to be 85.4 kcal/mol lower in energy than its linear isomer at the-MP2/6-31G*//MP2/6-31G* level. The energy barrier for hydrogen rearrangement is found to be merely 2.3 kcal from the HPC end. CASSCF studies were initiated to clarify the low barrier and lent support to a flat surface as HPC converts to stable, linear HCP at the TZV + + ** level. CASSCF also predicts that HPC is unstable with respect to bending. Harmonic vibrational frequencies for HCP results in 5\% accuracy or better. A bent triplet is found to be the lowest excited state using the CASSCF method. {\copyright} 1993 John Wiley \& Sons, Inc.}, + Author = {Goldstein, Elisheva and Jin, Suqian and Carrillo, M. Robyn and Cave, Robert J.}, + Date-Added = {2020-01-08 16:07:20 +0100}, + Date-Modified = {2020-01-08 16:07:52 +0100}, + Doi = {10.1002/jcc.540140206}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540140206}, + Journal = {J. Comput. Chem.}, + Number = {2}, + Pages = {186--194}, + Title = {Ab Initio Study of the Ground and Excited States of HCP and its Isomer HPC}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540140206}, + Volume = {14}, + Year = {1993}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540140206}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.540140206}} + +@article{Ing06b, + Author = {Ingels,Justin B. and Turney,Justin M. and Richardson,Nancy A. and Yamaguchi,Yukio and Schaefer,Henry F.}, + Date-Added = {2020-01-08 15:45:58 +0100}, + Date-Modified = {2020-01-08 15:46:33 +0100}, + Doi = {10.1063/1.2222356}, + Eprint = {https://doi.org/10.1063/1.2222356}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104306}, + Title = {Characterization of Singlet Ground and Low-Lying Electronic Excited States of Phosphaethyne and Isophosphaethyne}, + Url = {https://doi.org/10.1063/1.2222356}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2222356}} + +@article{Nan00, + Author = {Nanbu,Shinkoh and Gray,Stephen K. and Kinoshita,Tomoko and Aoyagi,Mutsumi}, + Date-Added = {2020-01-08 15:43:37 +0100}, + Date-Modified = {2020-01-08 15:44:09 +0100}, + Doi = {10.1063/1.481159}, + Eprint = {https://doi.org/10.1063/1.481159}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5866--5876}, + Title = {Theoretical Study of the Potential Energy Surfaces and Bound States of HCP}, + Url = {https://doi.org/10.1063/1.481159}, + Volume = {112}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481159}} + +@article{Sun16b, + Abstract = {We investigate the geometries and energies of seven electronic states and of CF2 carbene using internally contracted multireference configuration interaction methods including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pVXZ (X=T, Q, 5). For the first time, the potential energy curves of electronic states of CF2 related to the lowest dissociation limit are calculated at the icMRCI+Q/aug-cc-pVTZ level. The ab initio results will further increase our understanding of the structures and dynamics of electronic states of CF2 radical.}, + Author = {Sun Er-Ping and Ren Ting-Qi and Liu Qi-Xin and Miao Quan and Zhang Jin-Juan and Xu Hai-Feng and Yan Bing}, + Date-Added = {2020-01-08 15:24:17 +0100}, + Date-Modified = {2020-01-08 15:24:28 +0100}, + Doi = {10.1088/0256-307x/33/2/023101}, + Journal = {Chin. Chem. Lett.}, + Month = {feb}, + Number = {2}, + Pages = {023101}, + Publisher = {{IOP} Publishing}, + Title = {Electronic States of Difluorocarbene Calculated by Multireference Configuration Interaction Method}, + Url = {https://doi.org/10.1088%2F0256-307x%2F33%2F2%2F023101}, + Volume = {33}, + Year = 2016, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0256-307x%2F33%2F2%2F023101}, + Bdsk-Url-2 = {https://doi.org/10.1088/0256-307x/33/2/023101}} + +@article{Sen00b, + Author = {Sendt,Karina and Bacskay,George B.}, + Date-Added = {2020-01-08 15:11:14 +0100}, + Date-Modified = {2020-01-08 15:12:52 +0100}, + Doi = {10.1063/1.481592}, + Eprint = {https://doi.org/10.1063/1.481592}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2227-2238}, + Title = {Spectroscopic Constants of the $\tilde{X}(^1A_1)$, $\tilde{a}(^3B_1)$, and $\tilde{A}(^1B_1)$, States of CF$_2$, CCl$_2$, and CBr$_2$ And Heats of Formation of Selected Halocarbenes: an ab initio Quantum Chemical Study}, + Url = {https://doi.org/10.1063/1.481592}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481592}} + +@article{Gus01, + Author = {Guss,Joseph S. and Votava,Ondrej and Kable,Scott H.}, + Date-Added = {2020-01-08 14:56:59 +0100}, + Date-Modified = {2020-01-08 14:57:37 +0100}, + Doi = {10.1063/1.1418732}, + Eprint = {https://doi.org/10.1063/1.1418732}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {11118--11130}, + Title = {Electronic Spectroscopy of Jet-Cooled CFCl: Laser-Induced Fluorescence, Dispersed Fluorescence, Lifetimes, and C--Cl Dissociation Barrier}, + Url = {https://doi.org/10.1063/1.1418732}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1418732}} + +@article{Sch91b, + Abstract = {The spectra of the cold chlorofluorocarbene{,} CFCI{,} were generated using a technique combinining d.c. discharge with pulsed supersonic expansion and with laser-induced fluorescence detection of the products. The fluorescence excitation spectra were recorded using a pulsed{,} tunable dye laser and were analysed. Information about the structure was obtained by comparing the experimental rotational contours with the simulated band profiles. The obtained spectroscopic constants and structural parameters are summarized and compared with the previously available data and with the theoretical predictions.}, + Author = {Schlachta, Richard and Lask, Gerrit M. and Bondybey, Vladimir E.}, + Date-Added = {2020-01-08 14:54:41 +0100}, + Date-Modified = {2020-01-08 14:55:05 +0100}, + Doi = {10.1039/FT9918702407}, + Issue = {15}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {2407--2412}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescence Spectroscopy of Supersonically Cooled CFCI}, + Url = {http://dx.doi.org/10.1039/FT9918702407}, + Volume = {87}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9918702407}} + +@article{Sun15c, + Abstract = {We give a detailed examination of potential energy curves of the singlet and triplet states of CFCl correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi-reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the X̃ state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.}, + Author = {Er-Ping Sun and Qi-Xin Liu and Ting-Qi Ren and Shi-Min Shan and Hai-Feng Xu and Bing Yan}, + Date-Added = {2020-01-08 14:47:18 +0100}, + Date-Modified = {2020-01-08 14:47:30 +0100}, + Doi = {10.1088/0256-307x/32/12/123101}, + Journal = {Chin. Chem. Lett.}, + Month = {dec}, + Number = {12}, + Pages = {123101}, + Publisher = {{IOP} Publishing}, + Title = {Examination of Potential Energy Curves of {CFCl} by Multi-reference Configuration Interaction Method}, + Url = {https://doi.org/10.1088%2F0256-307x%2F32%2F12%2F123101}, + Volume = {32}, + Year = 2015, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0256-307x%2F32%2F12%2F123101}, + Bdsk-Url-2 = {https://doi.org/10.1088/0256-307x/32/12/123101}} + +@article{Sun15b, + Abstract = {Dichlorocarbene is an important reactive chemical intermediate, which has received much investigation. However, the energy, structure, and dynamics of the excited states are not well understood. Here, we investigated the equilibrium geometries and energies of seven electronic states, X̃1A1, {\~A}1B1, {\~a}3B1, B̃1A2, b̃3A2, C̃1B2 and c̃3B2 of CCl2 using internally contracted multireference configuration interaction method including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pV(X+d)Z(X=T,Q,5), and the effects of different basis sets on the geometries and energies. For the first time, the theoretical studies of high excited singlet and triplet states of CCl2 that are related to the lowest three dissociation limits were carried out at the icMRCI+Q/aug-cc-pV(5+d)Z level. The results were compared with the previous experimental and theoretical data where available. Our results will add some understanding and shed some light on the structures and dynamics of electronic states of CCl2 radical.}, + Author = {Erping Sun and Tingqi Ren and Shimin Shan and Qixin Liu and Haifeng Xu and Bing Yan}, + Date-Added = {2020-01-08 14:33:12 +0100}, + Date-Modified = {2020-01-08 14:33:43 +0100}, + Doi = {https://doi.org/10.1016/j.chemphys.2015.07.035}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {icMRCI+Q, Dichlorocarbene, Equilibrium geometry, Potential-energy surface}, + Pages = {54--58}, + Title = {Multireference Configuration Interaction Study of Dichlorocarbene}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010415002268}, + Volume = {459}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010415002268}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2015.07.035}} + +@article{Cai93, + Abstract = {The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 1A1, 1B1, 3B1, 1A2, 3A2, 1B2 and 3B2 of dichlorocarbene CCl2 have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equilibrium geometry for the X 1A1 state, excitation energy for X 1A1 → 1B1 and vibrational frequencies for the X 1A1 and 1B1 states are in good agreement with experimental data. The electronic transition dipole moments, oscillator strengths for the 1B1 → X 1A1 and 1B2 → X 1A1 transitions, radiative lifetimes for the 1B1 and 1B1 states are calculated using MRSDCI wavefunctions, predicting results in reasonable agreement with experiment.}, + Author = {Z.-L. Cai and X.-G. Zhang and X.-Y. Wang}, + Date-Added = {2020-01-08 14:27:41 +0100}, + Date-Modified = {2020-01-08 14:28:07 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(93)87057-A}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {481--487}, + Title = {Ab initio Study of the Electronic Spectrum of Dichlorocarbene CCl$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149387057A}, + Volume = {210}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149387057A}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)87057-A}} + +@article{Cze07, + Abstract = {The equation-of-motion single-reference coupled-cluster (EOM-CC) method was combined with the aug-cc-pVTZ basis set to obtain the geometries and excitation energies of an extensive set of low-lying excited states of NO2-, CCl2 and OF2+, which was previously studied by the multireference MRSDCI/DZ+P approach. The EOM-CC/aug-cc-pVTZ strategy yielded results close to the MRSDCI/DZ+P data and the experiment, which warrants its application for estimating unavailable experimental values.}, + Author = {Jiri Czernek and Oldrich Zivny}, + Date-Added = {2020-01-08 14:24:42 +0100}, + Date-Modified = {2020-01-08 14:25:43 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2006.12.077}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {29--33}, + Title = {The EOM-CC Studies of Low-Lying Electronic States of NO$_2^-$, CCl$_2$ and OF$_2^+$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261406019038}, + Volume = {435}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406019038}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.12.077}} + +@article{Hah14, + Annote = {doi: 10.1021/jp502462w}, + Author = {Hahn, David K. and RaghuVeer, Krishans and Ortiz, J. V.}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {2014/05/15}, + Date = {2014/05/15}, + Date-Added = {2020-01-08 13:16:15 +0100}, + Date-Modified = {2020-01-08 13:16:24 +0100}, + Doi = {10.1021/jp502462w}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp502462w}, + Month = {05}, + Number = {19}, + Pages = {3514--3524}, + Publisher = {American Chemical Society}, + Title = {Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jp502462w}, + Volume = {118}, + Year = {2014}, + Year1 = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp502462w}} + +@article{Eha11, + Author = {Ehara,Masahiro and Oyagi,Fumito and Abe,Yoko and Fukuda,Ryoichi and Nakatsuji,Hiroshi}, + Date-Added = {2020-01-08 13:09:55 +0100}, + Date-Modified = {2020-01-08 13:10:32 +0100}, + Doi = {10.1063/1.3617233}, + Eprint = {https://doi.org/10.1063/1.3617233}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044316}, + Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster--Configuration Interaction Method. I. HAX-Type Molecules}, + Url = {https://doi.org/10.1063/1.3617233}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}} + +@article{Lee07b, + Author = {Lee,Edmond P. F. and Mok,Daniel K. W. and Chau,Foo-Tim and Dyke,John M.}, + Date-Added = {2020-01-08 13:06:39 +0100}, + Date-Modified = {2020-01-08 13:07:47 +0100}, + Doi = {10.1063/1.2790892}, + Eprint = {https://doi.org/10.1063/1.2790892}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214305}, + Title = {Ab Initio Calculations on the $\tilde{X}^1A'$ and $\tilde{A}^1A"$ States of HPO and Franck-Condon Simulation of the Single Vibronic Level Emission Spectraof HPO and DPO}, + Url = {https://doi.org/10.1063/1.2790892}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2790892}} + +@article{Lun95, + Abstract = {A theoretical study has been performed on the ground and two lowest excited states of the HNO/NOH and HPO/POH systems. Full geometry optimization was made for all states using the CASSCF method with dynamic correlation effects accounted for by second order perturbation theory (CASPT2). The computed vertical and adiabatic transition energies are in agreement with available experimental data.}, + Author = {Alberto Luna and Manuela Merch{\'a}n and Bj{\"o}rn O. Ross}, + Date-Added = {2020-01-08 12:59:22 +0100}, + Date-Modified = {2020-01-08 12:59:47 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00092-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {437--445}, + Title = {A Theoretical Analysis of the Lowest Excited States in HNO/NOH and HPO/POH}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495000923}, + Volume = {196}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495000923}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00092-3}} + +@article{Mok14, + Author = {Mok,Daniel K. W. and Lee,Edmond P. F. and Chau,Foo-tim and Dyke,John M.}, + Date-Added = {2020-01-08 12:40:47 +0100}, + Date-Modified = {2020-01-08 12:41:13 +0100}, + Doi = {10.1063/1.4875806}, + Eprint = {https://doi.org/10.1063/1.4875806}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194311}, + Title = {Simulation of the Single-Vibronic-Level Emission Spectrum of HPS}, + Url = {https://doi.org/10.1063/1.4875806}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4875806}} + +@article{Meh18, + Author = {Mehnen,B. and Linguerri,R. and Ben Yaghlane,S. and Mogren Al Mogren,M. and Elmarghany,A. and Hochlaf,M.}, + Date-Added = {2020-01-08 12:38:07 +0100}, + Date-Modified = {2020-01-08 12:38:32 +0100}, + Doi = {10.1063/1.5048463}, + Eprint = {https://doi.org/10.1063/1.5048463}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164303}, + Title = {Spectroscopy of the Electronic Excited States of Thioxophosphane, HPS, and of its Deuterated Species}, + Url = {https://doi.org/10.1063/1.5048463}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5048463}} + +@article{Pra19, + Author = {Ekadashi Pradhan and Alex Brown}, + Date-Added = {2020-01-07 19:08:34 +0100}, + Date-Modified = {2020-03-05 14:59:17 +0100}, + Doi = {10.1080/00268976.2019.1674936}, + Eprint = {https://doi.org/10.1080/00268976.2019.1674936}, + Journal = {Mol. Phys.}, + Pages = {doi: 10.1080/00268976.2019.1674936}, + Publisher = {Taylor & Francis}, + Title = {The Lowest Lying Excited Electronic States for HFCO Including a Potential Energy Surface for $S_1$ in Sum-of-Products Form}, + Url = {https://doi.org/10.1080/00268976.2019.1674936}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2019.1674936}} + +@article{Fan01, + Author = {Fang,Wei-Hai and Liu,Ruo-Zhuang}, + Date-Added = {2020-01-07 18:51:14 +0100}, + Date-Modified = {2020-01-07 18:51:53 +0100}, + Doi = {10.1063/1.1398096}, + Eprint = {https://doi.org/10.1063/1.1398096}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5411--5417}, + Title = {Ab initio Studies of Dissociation Pathways on the Ground- and Excited-State Potential Energy Surfaces for HFCO}, + Url = {https://doi.org/10.1063/1.1398096}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1398096}} + +@article{Sta95c, + Author = {Stanton,John F. and Gauss,J{\"u}rgen}, + Date-Added = {2020-01-07 11:31:05 +0100}, + Date-Modified = {2020-01-07 18:28:42 +0100}, + Doi = {10.1063/1.469817}, + Eprint = {https://doi.org/10.1063/1.469817}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1064--1076}, + Title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations}, + Url = {https://doi.org/10.1063/1.469817}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469817}} + +@article{Ced75, + Author = {L. S. Cederbaum}, + Date-Added = {2019-12-13 09:30:02 +0100}, + Date-Modified = {2019-12-13 09:31:07 +0100}, + Doi = {10.1088/0022-3700/8/2/018}, + Journal = {J. Phys. B: At. Mol. Phys.}, + Pages = {290}, + Title = {One-Body Green's Function for Atoms and Molecules: Theory and Application}, + Volume = {8}, + Year = {1975}, + Bdsk-Url-1 = {https://doi.org/10.1088/0022-3700/8/2/018}} + +@article{Reh19, + Author = {Dirk R. Rehnand Andreas Dreuw}, + Date-Added = {2019-12-13 09:28:26 +0100}, + Date-Modified = {2019-12-13 09:29:38 +0100}, + Doi = {10.1063/1.5085117}, + Journal = {J. Chem. Phys.}, + Pages = {174110}, + Title = {Analytic Nuclear Gradients of the Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order of Perturbation Theory}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5085117}} + +@article{Wor70, + Author = {Workman,Gary L. and Duncan,A. B. F.}, + Date-Added = {2019-11-23 18:32:21 +0100}, + Date-Modified = {2019-11-23 18:32:36 +0100}, + Doi = {10.1063/1.1673459}, + Eprint = {https://doi.org/10.1063/1.1673459}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3204--3209}, + Title = {Electronic Spectrum of Carbonyl Fluoride}, + Url = {https://doi.org/10.1063/1.1673459}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1673459}} + +@article{Kat11, + Author = {Kato, H. and Nunes, Y. and Duflot, D. and Lim{\~a}o-Vieira, P. and Tanaka, H.}, + Date-Added = {2019-11-23 18:29:31 +0100}, + Date-Modified = {2020-01-07 18:29:08 +0100}, + Doi = {10.1021/jp111063y}, + Eprint = {https://doi.org/10.1021/jp111063y}, + Journal = {J. Phys. Chem. A}, + Number = {13}, + Pages = {2708--2718}, + Title = {Electronic States of F$_2$CO as Studied by Electron Energy-Loss Spectroscopy and ab Initio Calculations}, + Url = {https://doi.org/10.1021/jp111063y}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp111063y}} + +@article{Lav11, + Abstract = {In this work, the linear response formalism with a triples-corrected CCSD reference wave function, LR-CCSDR(3), is applied to the calculation of vertical excitation energies of singlet states of the F2CO molecule. A basis set of atomic natural orbitals augmented with a series of Rydberg functions has been used in the calculations. A large number of electronically excited states were calculated, and the valence, Rydberg, or mixed character of the states were investigated. In addition, the molecular quantum defect orbital (MQDO) method has been used to determine transition intensities involving Rydberg states. Excitation energies and transition intensities for Rydberg states with n > 3 are reported for the first time.}, + Author = {Lav{\'\i}n, C. and Velasco, A. M. and Mart{\'\i}n, I. and Pitarch-Ru{\'\i}z, J. V. and S{\'a}nchez de Mer{\'a}s, A. M. J. and S{\'a}nchez-Mar{\'\i}n, J.}, + Date-Added = {2019-11-23 18:24:50 +0100}, + Date-Modified = {2019-11-23 18:25:17 +0100}, + Day = {01}, + Doi = {10.1007/s00214-010-0884-6}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {May}, + Number = {1}, + Pages = {53--61}, + Title = {Electronic Spectrum of F$_2$CO: Theoretical Calculations of Vertical Excitation Energies and Intensities}, + Url = {https://doi.org/10.1007/s00214-010-0884-6}, + Volume = {129}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-010-0884-6}} + +@article{Hil97, + Author = {Hilliard,Randall K. and Grev,Roger S.}, + Date-Added = {2019-11-23 18:07:24 +0100}, + Date-Modified = {2019-11-23 18:07:45 +0100}, + Doi = {10.1063/1.475174}, + Eprint = {https://doi.org/10.1063/1.475174}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {8823--8828}, + Title = {The Excited Electronic States of H$_2$CSi}, + Url = {https://doi.org/10.1063/1.475174}, + Volume = {107}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475174}} + +@article{Pit09, + Abstract = {Abstract Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third-order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS--MP2, SCSN--MP2 and SCS(MI)--MP2. In particular, a very balanced treatment of hydrogen-bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab-initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non-covalently bound systems.}, + Author = {Pito{\v n}{\'a}k, Michal and Neogr{\'a}dy, Pavel and {\v C}ern{\'y}, Ji{\v r}{\'\i} and Grimme, Stefan and Hobza, Pavel}, + Date-Added = {2019-11-21 12:28:11 +0100}, + Date-Modified = {2019-11-21 12:28:27 +0100}, + Doi = {10.1002/cphc.200800718}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200800718}, + Journal = {ChemPhysChem}, + Keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine}, + Number = {1}, + Pages = {282--289}, + Title = {Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200800718}, + Volume = {10}, + Year = {2009}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200800718}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.200800718}} + +@article{Sch83, + Author = {J. Schirmer and L. S. Cederbaum and O. Walter}, + Date-Added = {2019-11-20 15:32:17 +0100}, + Date-Modified = {2019-11-20 15:33:31 +0100}, + Journal = {Phys. Rev. A}, + Pages = {1237--1259}, + Title = {New Approach to the one-Particle Green's Function for Finite Fermi Systems}, + Volume = {28}, + Year = {1983}} + +@article{Hod19b, + Author = {Manuel Hodecker and Dirk R. Rehn and Patrick Norman and Andreas Dreuw}, + Date-Added = {2019-11-19 10:59:06 +0100}, + Date-Modified = {2019-11-19 11:00:14 +0100}, + Doi = {10.1063/1.5081665}, + Journal = {J. Chem. Phys.}, + Pages = {174105}, + Title = {Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static Polarizabilities}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5081663}} + +@article{Hod19a, + Author = {Manuel Hodecker and Adrian L. Dempwolff and Dirk R. Rehn and Andreas Dreuw}, + Date-Added = {2019-11-19 10:57:38 +0100}, + Date-Modified = {2019-11-19 10:58:36 +0100}, + Doi = {10.1063/1.5081663}, + Journal = {J. Chem. Phys.}, + Pages = {174104}, + Title = {Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5081663}} + +@article{Sch91, + Author = {Jochen Schirmer}, + Date-Added = {2019-11-19 09:29:19 +0100}, + Date-Modified = {2019-11-21 16:36:18 +0100}, + Doi = {10.1103/PhysRevA.43.4647}, + Journal = {Phys. Rev. A.}, + Pages = {4647--4659}, + Title = {Closed-Form Intermediate Representations of Many-Body Propagators and Resolvent Matrices}, + Volume = {43}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.43.4647}} + +@book{Sch18, + Author = {Jochen Schirmer}, + Date-Added = {2019-11-19 09:25:31 +0100}, + Date-Modified = {2019-11-19 09:26:00 +0100}, + Publisher = {Springer}, + Title = {Many-Body Methods for Atoms, Molecules and Clusters}, + Year = {2018}} + +@article{Loo20a, + Author = {Loos, Pierre-Fran{\c c}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis}, + Date-Added = {2019-11-16 15:51:28 +0100}, + Date-Modified = {2020-03-09 07:53:30 +0100}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1711--1741}, + Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules}, + Volume = {16}, + Year = {2020}} + +@article{Nik68, + Abstract = {Zusammenfassung +Mono-cis- und di-cis-fixierte Cyanine mit Trimethylene-Gruppen als Kettensubstituenten wurden durch Reaktion von vinylogen Formamidiniumsalzen mit Pyrrolidino-cyclopenten dargestellt. Des weiteren Konnten das mono-cis-fixierte Pentamethincyanin durch Umsetzung von 1-Methyl-anilino-propen-(1)-al-(3) mit Cyclopentylidenpyrrolidiniumperchlorat und das di-cis-Heptamethincyanin durch Umsetzung von Malonaldehydtetra{\"a}thylacetal mit Cyclopentylidendimethylammoniumperchlorat erhalten werden. Die Vilsmeier-Formylierung von Cyclopentanon und Umsetzung des Reaktionsproduktes mit Dimethylamin f{\"u}hrte zum mono-cis-fixierten Trimethincyanin. Die experimentellen Daten der Lichtabsorption wurden mit berechneten Werten verglichen. +Mono-cis- and di-cis-fixed cyanines, which have trimethylene groups as chain substituents, were prepared by reaction of vinylene homologous formamidinium salts with pyrrolidyl-cyclopentene. The reaction of 1-methylanilino-prop-1-en-3-al with cyclopentylidene pyrrolidinium perchlorate also yielded mono-cis-fixed penta-methincyanine. Di-cis-hepta-methincyanine was synthesized by reaction of malonic aldehyde tetraethylacetal with cyclopentylidene dimethylammonium perchlorate. Vilsmeier formylation of cyclopentanone and reaction with dimethylamine gave mono-cis-fixed trimethincyanine. The absorption frequencies and intensities in the UV/VIS region were compared with theoretical values.}, + Author = {H.E. Nikolajewski and S. D{\"a}hne and D. Leupold and B. Hirsch}, + Date-Added = {2019-11-15 16:38:49 +0100}, + Date-Modified = {2019-11-15 16:39:08 +0100}, + Doi = {https://doi.org/10.1016/S0040-4020(01)96842-5}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Number = {23}, + Pages = {6685--6694}, + Title = {Neue Polymethinsynthesen---III: Darstellung von Mono-cis und Di-cis-Fixierten Cyaninen}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402001968425}, + Volume = {24}, + Year = {1968}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402001968425}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0040-4020(01)96842-5}} + +@article{Tro02, + Author = {Trofimov,A. B. and Stelter,G. and Schirmer,J.}, + Date-Added = {2019-11-15 16:10:33 +0100}, + Date-Modified = {2019-11-21 12:20:16 +0100}, + Doi = {10.1063/1.1504708}, + Eprint = {https://doi.org/10.1063/1.1504708}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {6402--6410}, + Title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: Comparison with Full Configuration Interaction and Coupled Cluster Results}, + Url = {https://doi.org/10.1063/1.1504708}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1504708}} + +@article{Bar95b, + Abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).}, + Author = {A Barth and J Schirmer}, + Date-Added = {2019-11-15 15:47:43 +0100}, + Date-Modified = {2019-11-17 05:29:57 +0100}, + Doi = {10.1088/0022-3700/18/5/008}, + Journal = {J. Phys. B: At. Mol. Phys.}, + Month = {mar}, + Number = {5}, + Pages = {867--885}, + Publisher = {{IOP} Publishing}, + Title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method}, + Url = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008}, + Volume = {18}, + Year = 1995, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008}, + Bdsk-Url-2 = {https://doi.org/10.1088/0022-3700/18/5/008}} + +@article{Eri17, + Author = {Eriksen, Janus J. and Lipparini, Filippo and Gauss, J{\"u}rgen}, + Date-Added = {2019-11-13 16:20:40 +0100}, + Date-Modified = {2019-11-13 16:20:56 +0100}, + Doi = {10.1021/acs.jpclett.7b02075}, + Eprint = {https://doi.org/10.1021/acs.jpclett.7b02075}, + Journal = {J. Phys. Chem. Lett.}, + Note = {PMID: 28892390}, + Number = {18}, + Pages = {4633--4639}, + Title = {Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit}, + Url = {https://doi.org/10.1021/acs.jpclett.7b02075}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02075}} + +@article{Hel97, + Author = {Helm, R. M. and Vogel, H. P. and Neusser, H. J.}, + Date-Added = {2019-11-12 11:16:52 +0100}, + Date-Modified = {2019-11-12 11:17:43 +0100}, + Journal = {Chem. Phys. Lett.}, + Pages = {285--292}, + Title = {Highly resolved UV spectroscopy: structure of S 1 benzonitrile and benzonitrile-argon by correlation automated rotational fitting}, + Volume = {270}, + Year = {1997}} + +@article{Gin19, + Author = {E. Giner and A. Scemama and J. Toulouse and P. F. Loos}, + Date-Added = {2019-11-11 20:26:47 +0100}, + Date-Modified = {2019-11-11 20:28:33 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {144118}, + Title = {Chemically Accurate Excitation Energies With Small Basis Sets}, + Volume = {151}, + Year = {2019}} + +@article{Chu15, + Author = {Lung Wa Chung and W. M. C. Sameera and Romain Ramozzi and Alister J. Page and Miho Hatanaka and Galina P. Petrova and Travis V. Harris and Xin Li and Zhuofeng Ke and Fengyi Liu and Hai-Bei Li and Lina Ding and Keiji Morokuma}, + Date-Added = {2019-11-10 21:20:50 +0100}, + Date-Modified = {2019-11-10 21:22:18 +0100}, + Doi = {10.1021/cr5004419}, + Journal = {Chem. Rev.}, + Pages = {5678--5796}, + Title = {The ONIOM Method and Its Applications}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr5004419}} + +@article{Ang02, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2019-11-07 23:20:49 +0100}, + Date-Modified = {2019-11-07 23:20:53 +0100}, + Doi = {10.1063/1.1515317}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {9138-9153}, + Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory}, + Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}} + +@article{Ang01b, + Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, + Date-Added = {2019-11-07 23:20:00 +0100}, + Date-Modified = {2019-11-07 23:20:20 +0100}, + Doi = {10.1016/S0009-2614(01)01303-3}, + Issn = {00092614}, + Journal = {Chem. Phys. Lett.}, + Language = {en}, + Month = dec, + Number = {3-4}, + Pages = {297-305}, + Shorttitle = {N-Electron Valence State Perturbation Theory}, + Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, + Volume = {350}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}} + +@article{molpro, + Abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry}, + Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin}, + Date-Added = {2019-11-07 23:18:29 +0100}, + Date-Modified = {2019-11-07 23:18:29 +0100}, + Doi = {10.1002/wcms.82}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82}, + Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science}, + Number = {2}, + Pages = {242-253}, + Title = {Molpro: a general-purpose quantum chemistry program package}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, + Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}} + +@article{Pal95, + Abstract = {Ultraviolet photoelectron (UPS), ultraviolet (UV) and vacuum ultraviolet (VUV) absorption and electron energy loss (EEL) spectra are presented for 1,2,4-triazine in the gas phase and interpreted using the results of ab initio multi-reference configuration interaction calculations. The lowest optical band (1nπ∗, Emax≈3.1 eV) is highly structured. The corresponding triplet state is detected in EEL at 2.7 eV. Other valence states of type nπ∗ are assigned to EEL bands at 3.6 eV (1,3n π∗) and ≈6.0 eV(1nπ∗). The 1ππ∗ states are positioned about 5.0, 6.7, 7.8 and 7.9 eV, the last two relating to the benzene 1E1u state. Electron energy loss processes observed around 4.1 and 4.9 eV are attributed to excitation of 3ππ∗ states. Low-lying Rydberg states of type 1n3s and 1n3p have been assigned, but Rydberg series are not strong in the experimental spectra. The UPS has been interpreted by means of non-diagonal Green's function and Tamm-Dancoff calculations.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2019-11-07 20:49:49 +0100}, + Date-Modified = {2019-11-07 20:50:31 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(95)00308-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {381--391}, + Title = {The Electronic States of the Azines. VII. 1,2,4-Triazine, Studied by Photon Absorption, Near-Threshold Electron Energy Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010495003088}, + Volume = {201}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010495003088}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00308-8}} + +@article{Ser97b, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P. and Karlstr{\"o}m, Gunnar}, + Date-Added = {2019-11-07 20:39:45 +0100}, + Date-Modified = {2019-11-07 20:39:45 +0100}, + Doi = {10.1002/(SICI)1097-461X(1997)65:2<167::AID-QUA8>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {Solvent model, self-consistent reaction field, CASSCF, CASPT2, spectroscopy}, + Number = {2}, + Pages = {167--181}, + Title = {Solvent Effects on Electronic Spectra Studied by Multiconfigurational Perturbation Theory}, + Volume = {65}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1997)65:2%3C167::AID-QUA8%3E3.0.CO;2-U}} + +@article{Chr08, + Author = {Christensen, Ronald L. and Galinato, Mary Grace I. and Chu, Emily F. and Howard, Jason N. and Broene, Richard D. and Frank, Harry A.}, + Date-Added = {2019-11-02 14:53:42 +0100}, + Date-Modified = {2019-11-02 14:53:56 +0100}, + Doi = {10.1021/jp8060202}, + Eprint = {https://doi.org/10.1021/jp8060202}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19007144}, + Number = {49}, + Pages = {12629--12636}, + Title = {Energies of Low-Lying Excited States of Linear Polyenes}, + Url = {https://doi.org/10.1021/jp8060202}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp8060202}} + +@article{Edw71, + Abstract = {Vapor absorption in the range 800-200 mμ are given for porphin, free-base tetraphenylporphin (H2TPP), and the Mg, Cr(III), Mn(III), Fe(III), Co, Ni, Cu, Zn, Cd, Sn(IV), and PbTPP complexes. Electronic bands Q, B, and M characteristic of the ring are found in the regions 540 mμ (18 500 cm--1), 405 mμ (24 700 cm--1), and 205 mμ (48 800 cm--1). The region between the B and the M shows rather unstructured absorption, an order of magnitude less intense than the B region. Based on spectroscopic measurements, the ΔH of vaporization and absolute vapor pressures are calculated. The pressures average to ∼0.05 Torr at 390$\,^{\circ}$C. Vacuum uv spectra of H2TPP, NiTPP, CuTPP, and ZnTPP down to 145 mμ are presented which show absorption across the entire range with more intense bands at 185 mμ (54 000 cm--1), 164 mμ (61 000 cm--1), and 150 mμ (67 000 cm--1), and no evidence of Rydberg structure. The vapors of Cr, Mn, Fe, and Sn complexes show unusually different spectra from their solutions. Spectral changes on electrolytic reduction establish that in the Mn, Fe, and Sn cases the vapors are those of the divalent metal. Solution spectra of H2TPP, CuTPP, and FeClTPP were studied up to 300$\,^{\circ}$C. Broadening comparable to the vapor spectra is observed. Also the visible bands shift to the red while the Soret band shows no change.}, + Author = {L. Edwards and D.H. Dolphin and M. Gouterman and A.D. Adler}, + Date-Added = {2019-11-02 13:49:21 +0100}, + Date-Modified = {2019-11-02 13:49:46 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(71)90090-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {16--32}, + Title = {Porphyrins XVII. Vapor Absorption Spectra and Redox Reactions: Tetraphenylporphins and Porphin}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285271900907}, + Volume = {38}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285271900907}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(71)90090-7}} + +@article{Avi19, + Abstract = {Abstract We face the challenging description of the excited states responsible for one photon (OPA) and two photon (TPA) absorption in squaraine dyes, adopting both time-dependent density functional theory and a large variety of post Hartree Fock methods, including coupled cluster and adiabatic diagrammatic construction methods (ADC, to the second and third order), symmetry adapted cluster configuration interaction (CI), CASSCF including second-order perturbative corrections (PT2) with standard CASPT2 recipe and according to n-electron valence PT2 (NEVPT2) approach, and an additional multireference CI with PT2 corrections (CI-MRPT2). We selected a small prototypical symmetric squaraine dye for which these accurate computations are feasible and experimental data are available. We show that while all methods reasonably reproduce the OPA spectrum, an acceptable description and assignment of the states responsible for TPA is only possible through ADC(3) and multireference calculations, due to the strong involvement of double-excitations. The nature of ground state and OPA and TPA states is investigated with a rigorous reading of the CASSCF wavefunctions in terms of localized molecular orbitals on the donor and acceptor fragments, showing that these states arise from a balance of many different contributions including biradical configurations, local excitations and charge-transfer states where both side aromatic rings and the carbonyls of the squarylium moiety act as donors.}, + Author = {Avila-Ferrer, Francisco J. and Angeli, Celestino and Cerezo, Javier and Coriani, Sonia and Ferretti, Alessandro and Santoro, Fabrizio}, + Date-Added = {2019-11-01 17:31:50 +0100}, + Date-Modified = {2019-11-16 17:30:53 +0100}, + Doi = {10.1002/cptc.201900121}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cptc.201900121}, + Journal = {ChemPhotoChem}, + Keywords = {biradicaloid character, charge transfer, computational photochemistry, density functional calculations, vibronic spectra}, + Number = {9}, + Pages = {778--793}, + Title = {The Intriguing Case of the One-Photon and Two-Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave-Function Methods}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900121}, + Volume = {3}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900121}, + Bdsk-Url-2 = {https://doi.org/10.1002/cptc.201900121}} + +@article{Tik19, + Abstract = {The electronic structure and optical properties of the isomeric difluoroboron β-diketonates, 2,2-difluoro-4-methylnaphtho-[2,1-e]-1,3,2-dioxaborin (I) and 2,2-difluoro-4-methylnaphtho-[1,2-e]-1,3,2-dioxaborin (II), were studied by means of X-ray photoelectron, absorption and luminescence spectroscopies. The experimental results were interpreted using high-level ab initio quantum chemical computations, including the algebraic-diagrammatic construction method for the polarization propagator of the second and third orders (ADC(2) and ADC(3)), the outer-valence Green's function (OVGF) method, and the time-dependent density functional (TDDFT) approach. The X-ray photoelectron measurements were assigned in the entire energy range using the results of the Kohn-Sham orbital calculations which employed the B3LYP functional. Pronounced hypsochromic shift of crystal-state fluorescence was observed in I upon the lowering of temperature, which can be explained by the deterioration of the conditions for excimers formation. According to our results, remarkable feature of II, absent in I, is its phosphorescence at room temperature. Basing on our calculations, a decay mechanism for the S1 state was proposed, explaining the observed differences in the phosphorescence of I and II.}, + Author = {Sergey A. Tikhonov and Elena V. Fedorenko and Anatolii G. Mirochnik and Ivan S. Osmushko and Anna D. Skitnevskaya and Alexander B. Trofimov and Vitaliy I. Vovna}, + Date-Added = {2019-11-01 17:30:10 +0100}, + Date-Modified = {2019-11-01 17:30:45 +0100}, + Doi = {https://doi.org/10.1016/j.saa.2019.02.002}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Luminophores, Boron difluoride β-diketonates, Electronic structure, Photoelectron spectroscopy, Luminescence, Phosphorescence, Intersystem crossing, Density functional theory, Polarization propagator, Algebraic-diagrammatic construction (ADC) method, Outer-valence Green's function (OVGF) method, Isomerism}, + Pages = {67--78}, + Title = {Spectroscopic and Quantum Chemical Study of Difluoroboron $\beta$-Diketonate Luminophores: Isomeric Acetylnaphtholate Chelates}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142519301118}, + Volume = {214}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142519301118}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2019.02.002}} + +@article{Srs18, + Abstract = {Criegee intermediates (CIs) are increasingly recognized as important intermediates in atmospheric and combustion chemistry. Modelling in these fields requires reliable characterization of the CI{'}s UV absorption cross sections. Different experimental approaches provided seemingly contradictory results both for the simplest CI as well as for higher analogues. To resolve these discrepancies{,} we model simultaneously the positions{,} widths{,} shapes and absolute intensities of the first absorption bands of CIs using the semiclassical reflection principle approach based on the path integral molecular dynamics. The UV spectra were efficiently processed via the kernel density estimation method. We show that the multireference character complicates the description of the system and the appropriate treatment of the electron correlation is vital. Multi-reference methods with dynamical correlation are problematic due to high sensitivity of the results with respect to the active space. Single-reference based methods become reliable once the triple excitations components are included. Interestingly{,} the very similar CC2 and ADC(2) methods provide highly conflicting results which are{,} however{,} reconciled at the CC3 and ADC(3) levels. To calculate the spectra of higher CIs{,} we introduce composite EOM-CCSD/T and CC2/3 methods providing excellent absorption cross sections at an acceptable computational cost. We provide the first absolute intensities for individual conformers of the CH3CHOO molecule.}, + Author = {Sr{\v s}e{\v n}, {\v S}. and Hollas, D. and Slav{\'\i}{\v c}ek, P.}, + Date-Added = {2019-11-01 17:26:23 +0100}, + Date-Modified = {2019-11-01 17:26:46 +0100}, + Doi = {10.1039/C8CP00199E}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6421--6430}, + Publisher = {The Royal Society of Chemistry}, + Title = {UV Absorption of Criegee Intermediates: Quantitative Cross Sections from High-level ab initio Theory}, + Url = {http://dx.doi.org/10.1039/C8CP00199E}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP00199E}} + +@article{Hol17b, + Author = {Holland,D. M. P. and Powis,I. and Trofimov,A. B. and Menzies,R. C. and Potts,A. W. and Karlsson,L. and Badsyuk,I. L. and Moskovskaya,T. E. and Gromov,E. V. and Schirmer,J.}, + Date-Added = {2019-11-01 17:23:29 +0100}, + Date-Modified = {2019-11-01 17:24:04 +0100}, + Doi = {10.1063/1.4999433}, + Eprint = {https://doi.org/10.1063/1.4999433}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164307}, + Title = {An Experimental and Theoretical Study of the Valence Shell Photoelectron Spectra of 2-Chloropyridine and 3-Chloropyridine}, + Url = {https://doi.org/10.1063/1.4999433}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4999433}} + +@article{Kni16, + Author = {Knippenberg, Stefan and Gieseking, Rebecca L. and Rehn, Dirk R. and Mukhopadhyay, Sukrit and Dreuw, Andreas and Br{\'e}das, Jean-Luc}, + Date-Added = {2019-11-01 17:21:20 +0100}, + Date-Modified = {2019-11-01 17:21:35 +0100}, + Doi = {10.1021/acs.jctc.6b00615}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00615}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5465--5476}, + Title = {Benchmarking Post-Hartree--Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches}, + Url = {https://doi.org/10.1021/acs.jctc.6b00615}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00615}} + +@article{Mew16, + Abstract = {Excitonic effects play a fundamental role in the photophysics of organic semiconductors such as poly(para phenylene vinylene) (PPV). The emergence of these effects is examined for PPV oligomers based on high level ab initio excited-state calculations. The computed many-body wavefunctions are subjected to our recently developed exciton analysis protocols to provide a qualitative and quantitative characterization of excitonic effects. The discussion is started by providing high-level benchmark calculations using the algebraic-diagrammatic construction for the polarization propagator in third order of perturbation theory (ADC(3)). These calculations support the general adequacy of the computationally more efficient ADC(2) method in the case of singly excited states but also reveal the existence of low-energy doubly excited states. In a next step{,} a series of oligomers with chains of two to eight phenyl rings is studied at the ADC(2) level showing that the confinement effects are dominant for small oligomers{,} while delocalized exciton bands emerge for larger systems. In the case of the largest oligomer{,} the first twenty singlet and triplet excited states are computed and a detailed analysis in terms of the Wannier and Frenkel models is presented. The presence of different Wannier bands becomes apparent{,} showing a general trend that exciton sizes are lowered with increasing quasi-momentum within the bands.}, + Author = {Mewes, Stefanie A. and Mewes, Jan-Michael and Dreuw, Andreas and Plasser, Felix}, + Date-Added = {2019-11-01 17:16:49 +0100}, + Date-Modified = {2019-11-01 17:17:10 +0100}, + Doi = {10.1039/C5CP07077E}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2548--2563}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excitons in Poly(para phenylene vinylene): a Quantum-Chemical Perspective Based on High-Level ab initio Calculations}, + Url = {http://dx.doi.org/10.1039/C5CP07077E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP07077E}} + +@article{Boh16, + Author = {Bohnwagner, Mercedes V. and Burghardt, Irene and Dreuw, Andreas}, + Date-Added = {2019-11-01 17:15:31 +0100}, + Date-Modified = {2019-11-01 17:15:46 +0100}, + Doi = {10.1021/acs.jpca.5b09115}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b09115}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {14--27}, + Title = {Solvent Polarity Tunes the Barrier Height for Twisted Intramolecular Charge Transfer in N-Pyrrolobenzonitrile (PBN)}, + Url = {https://doi.org/10.1021/acs.jpca.5b09115}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b09115}} + +@article{Prl16b, + Author = {Prlj, Antonio and Sandoval-Salinas, Mar{\'\i}a Eugenia and Casanova, David and Jacquemin, Denis and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2019-11-01 17:09:09 +0100}, + Date-Modified = {2019-11-21 14:57:31 +0100}, + Doi = {10.1021/acs.jctc.6b00245}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00245}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2652--2660}, + Title = {Low-Lying $\pi\pi^*$ States of Heteroaromatic Molecules: A Challenge for Excited State Methods}, + Url = {https://doi.org/10.1021/acs.jctc.6b00245}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00245}} + +@article{Ste11c, + Abstract = {The valence shell electronic states of pyrimidine and pyrazine have been studied experimentally and theoretically. The absolute photoabsorption cross sections have been measured between 4 and 40 eV, using synchrotron radiation, and are dominated by prominent bands associated with intravalence transitions. In contrast, the structure due to Rydberg excitations is weak, but series have been observed converging onto the or limits in pyrimidine and the or limits in pyrazine. A comparison between the photoabsorption spectrum of pyrazine-h4 and that for pyrazine-d4, together with calculated transition energies, has helped clarify the assignments of the 6ag→npb1u and npb2u Rydberg series. The vibrational progressions associated with these states have been assigned through analogy with those in the corresponding photoelectron band. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singlet--singlet valence transitions, and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. These theoretical results have allowed many of the experimentally observed bands to be assigned and provide a generally satisfactory description of the valence shell photoabsorption spectrum. Several of the prominent bands appearing above the ionization threshold can be correlated with predicted intense intravalence transitions.}, + Author = {M Stener and P Decleva and D M P Holland and D A Shaw}, + Date-Added = {2019-10-14 16:38:26 +0200}, + Date-Modified = {2019-10-14 16:39:17 +0200}, + Doi = {10.1088/0953-4075/44/7/075203}, + Journal = {J. Phys. B}, + Month = {mar}, + Number = {7}, + Pages = {075203}, + Publisher = {{IOP} Publishing}, + Title = {A Study of the Valence Shell Electronic States of Pyrimidine and Pyrazine by Photoabsorption Spectroscopy and Time-Dependent Density Functional Theory Calculations}, + Url = {https://doi.org/10.1088%2F0953-4075%2F44%2F7%2F075203}, + Volume = {44}, + Year = 2011, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-4075%2F44%2F7%2F075203}, + Bdsk-Url-2 = {https://doi.org/10.1088/0953-4075/44/7/075203}} + +@article{Oku90, + Abstract = {UV---IR fluorescence and phosphorescence dip spectroscopy have been applied for the observation of the second excited 1,3(n,Ï€*) states pyrazine in the vapor. The observed state energies agree very well with those of the ab initio calculation with DZCI.}, + Author = {Yasuo Okuzawa and Masaaki Fujii and Mitsuo Ito}, + Date-Added = {2019-10-14 16:28:43 +0200}, + Date-Modified = {2019-10-14 16:40:44 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(90)85374-L}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {341--346}, + Title = {Direct Observation of Second Excited $^{1,3} (n,\pi^\star)$ States of Pyrazine by UV-IR Double Resonance dip Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085374L}, + Volume = {171}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085374L}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(90)85374-L}} + +@article{Fis00, + Abstract = {The first singlet--singlet and singlet--triplet band systems of the absorption spectrum of pyridazine vapour are analysed using ab initio and vibronic coupling calculations. The lowest singlet--triplet absorption involves a comparatively unperturbed (π∗,n)3B1 state, and contrasts with the highly perturbed singlet--singlet spectrum. The major source of vibronic perturbation in the singlet--singlet absorption is attributed to coupling between near-resonant (π∗,n)1A2 and (π∗,n)1B1 states, with the former being slightly lower in energy. Many features of this complex and unusual spectrum, and its associated single vibronic level fluorescence spectrum, can be explained using a simple vibronic model. This provides experimental support for recent relaxed CASPT2 and EOM-CCSD calculations, but contrasts with earlier assignments of the spectrum. Theory and experiment suggest that the spacing between the lowest A2 and B1 states is larger in the triplet manifold, leading to a simpler spectrum.}, + Author = {Gad Fischer and Paul Wormell}, + Date-Added = {2019-10-08 09:37:52 +0200}, + Date-Modified = {2019-10-08 09:38:28 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(00)00137-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--20}, + Title = {Vibronic Analyses of the Lowest Singlet--Singlet and Singlet--Triplet Band Systems of Pyridazine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001373}, + Volume = {257}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001373}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00137-3}} + +@article{Lin16, + Abstract = {Electron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured toinvestigate electronic excitation in the energy range 3.5--10 eV. The applied wide range ofresidual electron energy and the scattering angle range from 10{\textdegree} to 180{\textdegree} enabled to differentiate betweenoptically-allowed and -forbidden transitions. These measurements have allowed verticalexcitation energies of the triplet excited states of pyridine to be determined andtentative assignments of these states to be proposed. Some of these states have not beenidentified in the previous works.}, + Author = {Linert, Ireneusz and Zubek, Mariusz}, + Date-Added = {2019-10-07 16:30:30 +0200}, + Date-Modified = {2019-10-07 16:30:52 +0200}, + Day = {05}, + Doi = {10.1140/epjd/e2016-60715-7}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Apr}, + Number = {4}, + Pages = {74}, + Title = {Electron Energy-Loss Spectroscopy of Excited States of the Pyridine Molecules}, + Url = {https://doi.org/10.1140/epjd/e2016-60715-7}, + Volume = {70}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2016-60715-7}} + +@article{Lin19, + Abstract = {Excitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states to be determined and tentative assignments for them to be obtained. Comparison of the available vertical excitation energies of the correlating triplet and singlet states of the diazine molecules, pyridazine, pyrimidine and pyrazine, allowed systematic trends in the energy shifts to be determined.}, + Author = {Ireneusz Linert and Mariusz Zubek}, + Date-Added = {2019-10-07 15:54:20 +0200}, + Date-Modified = {2019-10-07 16:27:06 +0200}, + Doi = {https://doi.org/10.1016/j.elspec.2019.04.003}, + Issn = {0368-2048}, + Journal = {J. Elec. Spect. Rel. Phen.}, + Keywords = {Electronic states, Pyridazine, Energy-loss, Excitation energy, Triplet states}, + Pages = {69--76}, + Title = {Electron Energy-loss Spectroscopy of Excited States of the Diazine Molecules: Pyridazine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0368204819300337}, + Volume = {233}, + Year = {2019}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0368204819300337}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.elspec.2019.04.003}} + +@article{Ful92, + Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.}, + Date-Added = {2019-10-07 15:30:34 +0200}, + Date-Modified = {2019-10-07 15:31:09 +0200}, + Doi = {10.1021/j100202a026}, + Eprint = {https://doi.org/10.1021/j100202a026}, + Journal = {J. Phys. Chem.}, + Number = {23}, + Pages = {9204--9212}, + Title = {Toward an Accurate Molecular Orbital Theory for Excited States: the Azabenzenes}, + Url = {https://doi.org/10.1021/j100202a026}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}} + +@article{Hod19, + Abstract = {Abstract Optical absorption and emission properties as well as fluorescence quenching via introduction of an additional unsaturated five-membered ring in some azaacenes are investigated computationally. It is shown that non-radiative decay via conical intersections or intersystem crossing is rather unlikely. Instead, the additional double bond alters the electronic structure of the first excited singlet state, turning it into a dark state with long lifetime and hence low fluorescence rate, that cannot be seen anymore with the naked eye.}, + Author = {Hodecker, Manuel and Ganschow, Michael and Abu-Odeh, Mahmud and Bunz, Uwe H. F. and Dreuw, Andreas}, + Date-Added = {2019-10-07 13:54:04 +0200}, + Date-Modified = {2019-10-07 13:54:08 +0200}, + Doi = {10.1002/cptc.201900135}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cptc.201900135}, + Journal = {ChemPhotoChem}, + Keywords = {computational photochemistry, conical intersections, fluorescence quenching, optical spectra, vibronic spectra}, + Number = {9}, + Pages = {755-762}, + Title = {Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five-Membered Rings}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900135}, + Volume = {3}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cptc.201900135}, + Bdsk-Url-2 = {https://doi.org/10.1002/cptc.201900135}} + +@article{Jon17, + Author = {Jones,D. B. and Lim{\~a}o-Vieira,P. and Mendes,M. and Jones,N. C. and Hoffmann,S. V. and da Costa,R. F. and Varella,M. T. do N. and Bettega,M. H. F. and Blanco,F. and Garc{\'\i}a,G. and Ing{\'o}lfsson,O. and Lima,M. A. P. and Brunger,M. J.}, + Date-Added = {2019-10-05 16:48:22 +0200}, + Date-Modified = {2019-10-05 16:48:51 +0200}, + Doi = {10.1063/1.4982940}, + Eprint = {https://doi.org/10.1063/1.4982940}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184303}, + Title = {An Experimental and Theoretical Investigation into the Electronically Excited States of \emph{para}-Benzoquinone}, + Url = {https://doi.org/10.1063/1.4982940}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4982940}} + +@article{Cos18, + Author = {da Costa,R. F. and Ruivo,J. C. and Kossoski,F. and Varella,M. T. do N. and Bettega,M. H. F. and Jones,D. B. and Brunger,M. J. and Lima,M. A. P.}, + Date-Added = {2019-10-05 16:38:09 +0200}, + Date-Modified = {2019-10-05 16:38:39 +0200}, + Doi = {10.1063/1.5050622}, + Eprint = {https://doi.org/10.1063/1.5050622}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174308}, + Title = {An ab initio Investigation for Elastic and Electronically Inelastic Electron Scattering from \emph{para}-Nenzoquinone}, + Url = {https://doi.org/10.1063/1.5050622}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5050622}} + +@article{Pou99, + Author = {Pou-Am{\'e}rigo,Rosendo and Merch{\'a}n,Manuela and OrtıÌ,Enrique}, + Date-Added = {2019-10-05 16:21:01 +0200}, + Date-Modified = {2019-10-05 16:21:23 +0200}, + Doi = {10.1063/1.478918}, + Eprint = {https://doi.org/10.1063/1.478918}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9536--9546}, + Title = {Theoretical Study of the Electronic Spectrum of p-Benzoquinone}, + Url = {https://doi.org/10.1063/1.478918}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478918}} + +@article{Hon02, + Author = {Honda, Yasushi and Hada, Masahiko and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2019-10-05 16:16:30 +0200}, + Date-Modified = {2019-10-05 16:16:43 +0200}, + Doi = {10.1021/jp013166a}, + Eprint = {https://doi.org/10.1021/jp013166a}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3838--3849}, + Title = {Excited and Ionized States of p-Benzoquinone and Its Anion Radical:  SAC--CI Theoretical Study}, + Url = {https://doi.org/10.1021/jp013166a}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp013166a}} + +@article{Dev08, + Author = {Devarajan, Ajitha and Gaenko, Alexander V. and Khait, Yuri G. and Hoffmann, Mark R.}, + Date-Added = {2019-10-03 15:23:17 +0200}, + Date-Modified = {2019-10-03 15:23:30 +0200}, + Doi = {10.1021/jp077702w}, + Eprint = {https://doi.org/10.1021/jp077702w}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 18271567}, + Number = {12}, + Pages = {2677--2682}, + Title = {Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes}, + Url = {https://doi.org/10.1021/jp077702w}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp077702w}} + +@article{Noo00, + Author = {Nooijen, Marcel}, + Date-Added = {2019-10-03 14:44:51 +0200}, + Date-Modified = {2019-10-03 14:45:02 +0200}, + Doi = {10.1021/jp993983z}, + Eprint = {https://doi.org/10.1021/jp993983z}, + Journal = {J. Phys. Chem. A}, + Number = {19}, + Pages = {4553--4561}, + Title = {Electronic Excitation Spectrum of s-Tetrazine: An Extended-STEOM-CCSD Study}, + Url = {https://doi.org/10.1021/jp993983z}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}} + +@article{Pas18b, + Author = {Pastorczak, Ewa and Pernal, Katarzyna}, + Date-Added = {2019-10-03 14:43:20 +0200}, + Date-Modified = {2019-10-03 16:50:54 +0200}, + Doi = {10.1021/acs.jpclett.8b02391}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b02391}, + Journal = {J. Phys. Chem. Lett.}, + Number = {18}, + Pages = {5534--5538}, + Title = {Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions}, + Url = {https://doi.org/10.1021/acs.jpclett.8b02391}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02391}} + +@article{Hel19, + Author = {Helmich-Paris, Benjamin}, + Date-Added = {2019-10-03 14:41:29 +0200}, + Date-Modified = {2019-11-07 11:28:42 +0100}, + Doi = {10.1021/acs.jctc.9b00325}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b00325}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {4170--4179}, + Title = {Benchmarks for Electronically Excited States with CASSCF Methods}, + Url = {https://doi.org/10.1021/acs.jctc.9b00325}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00325}} + +@article{Joh76, + Author = {Johnson,Philip M.}, + Date-Added = {2019-10-03 13:39:59 +0200}, + Date-Modified = {2019-11-07 11:33:05 +0100}, + Doi = {10.1063/1.431983}, + Eprint = {https://doi.org/10.1063/1.431983}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4143--4148}, + Title = {The Multiphoton Ionization Spectrum of Benzene}, + Url = {https://doi.org/10.1063/1.431983}, + Volume = {64}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.431983}} + +@article{Fin00, + Author = {Finley,James P. and Witek,Henryk A.}, + Date-Added = {2019-10-03 13:38:42 +0200}, + Date-Modified = {2019-10-03 13:39:16 +0200}, + Doi = {10.1063/1.480947}, + Eprint = {https://doi.org/10.1063/1.480947}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {3958--3963}, + Title = {Diagrammatic Complete Active Space Perturbation Theory: Calculations on Benzene, N$_2$, and LiF}, + Url = {https://doi.org/10.1063/1.480947}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480947}} + +@article{Joh83, + Abstract = {A new 1E2u 3px,y Rydberg state is found in the three-photon spectrum of benzene at 56080 cm--1 near the previously known 1A2u state. The vibronic structure of these states is found to be intertwined and in e2g, vibration previously assigned to the 1A2u state is suggested to belong to 1E2u. This vibration is of such a frequency in both states as to indicate a considerable amount of valence character due to mixing with the nearby 1E1u valence state.}, + Author = {P.M. Johnson and G.M. Korenowski}, + Date-Added = {2019-10-03 13:35:48 +0200}, + Date-Modified = {2019-10-03 13:36:27 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(83)87182-6}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {53--56}, + Title = {The Discovery of a $3p$ Rydberg State in Benzene by Three-Photon Resonant Multiphoton Ionization Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483871826}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483871826}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87182-6}} + +@article{Lor95b, + Abstract = {The valence excited states and the 3s, 3p, and 3d (united atom) Rydberg states of benzene and phenol have been obtained by the CASPT2 method, which computes a second-order perturbation correction to complete active space self-consistent field (CASSCF) energies. All non-zero dipole oscillator strengths are also computed, at the CASSCF level. For benzene, 16 singlet and 16 triplet states with excitation energies up to ca. 7.86 eV (63 400 cm--1) are obtained. Of these, 12 singlet and three triplet energies are experimentally known well enough to allow meaningful comparison. The average error is around 0.1 eV. The highest of these singlet states (21 E2g) is the highest valence $\pi$$\pi$* state predicted by elementary $\pi$-electron theory. Its energy is then considerably lower than has been suggested from laser flash experiments, but in perfect agreement with a reinterpretation of that experiment. For phenol, 27 singlet states are obtained, in the range 4.53--7.84 eV (63 300 cm--1). Only the lowest has a well-known experimental energy, which agrees with the computed result within 0.03 eV. The ionization energy is in error by 0.05 eV.}, + Author = {Lorentzon, Johan and Malmqvist, Per-{\AA}ke and F{\"u}lscher, Markus and Roos, Bj{\"o}rn O.}, + Date-Added = {2019-10-03 13:25:10 +0200}, + Date-Modified = {2019-10-03 13:25:39 +0200}, + Day = {01}, + Doi = {10.1007/BF01113865}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Apr}, + Number = {1}, + Pages = {91--108}, + Title = {A CASPT2 Study of the Valence and Lowest Rydberg Electronic States of Benzene and Phenol}, + Url = {https://doi.org/10.1007/BF01113865}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01113865}} + +@article{Kle02, + Abstract = {Abstract During the past decade the one-center mean-field approximation has proven to be a very appropriate framework for the accurate description of spin-orbit effects at the correlated all-electron level. Here, a new efficient code, SPOCK, is introduced that calculates spin-orbit matrix elements in the one-center mean-field approximation for multireference CI wave functions. For the first time, the computation of spin-dependent interactions within a Kohn-Sham orbital based CI (DFT/MRCI) scheme1 is made possible. The latter approach is suitable for large scale systems with up to 100--200 valence electrons. Test calculations are performed on well-known diatomic molecules and the thiocarbonyl pyranthione. Spin-orbit matrix elements show good agreement with their Hartree-Fock orbital based counterparts but are obtained at considerably lower expense, thus demonstrating the power of the method. As an application singlet-triplet couplings in thiophene are investigated that are important for the photophysics and photochemistry. Spin-orbit matrix elements between all Ï€ → Ï€* excited states are found to be small. Considerably larger spin-orbit matrix elements are observed only for cases in which Ï€ → σ* excited configurations are involved. {\copyright} 2002 Wiley Periodicals, Inc. J Comput Chem 23: 824--833, 2002}, + Author = {Kleinschmidt, Martin and Tatchen, J{\"o}rg and Marian, Christel M.}, + Date-Added = {2019-10-03 11:24:07 +0200}, + Date-Modified = {2019-10-03 11:24:37 +0200}, + Doi = {10.1002/jcc.10064}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.10064}, + Journal = {J. Comput. Chem.}, + Keywords = {spin-orbit coupling, multireference configuration interaction, Kohn-Sham orbitals, program development, thiophene}, + Number = {8}, + Pages = {824--833}, + Title = {Spin-Orbit Coupling of DFT/MRCI Wavefunctions: Method, Test Calculations, and Application to Thiophene}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.10064}, + Volume = {23}, + Year = {2002}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.10064}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.10064}} + +@article{Chr98c, + Author = {Christiansen, Ove and J{\o}rgensen, Poul}, + Date-Added = {2019-10-03 08:48:23 +0200}, + Date-Modified = {2019-10-03 08:48:33 +0200}, + Doi = {10.1021/ja973437o}, + Eprint = {https://doi.org/10.1021/ja973437o}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {3423--3430}, + Title = {The Electronic Spectrum of Furan}, + Url = {https://doi.org/10.1021/ja973437o}, + Volume = {120}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja973437o}} + +@article{Pal03b, + Author = {Michael H. Palmer and Philip J. Wilson}, + Date-Added = {2019-10-02 21:57:32 +0200}, + Date-Modified = {2019-10-02 22:51:54 +0200}, + Doi = {10.1080/0026897031000108050}, + Eprint = {https://doi.org/10.1080/0026897031000108050}, + Journal = {Mol. Phys.}, + Number = {15}, + Pages = {2391--2408}, + Publisher = {Taylor & Francis}, + Title = {The Singlet Electronic States of Pyrrole: a Theoretical Study by Both ab initio Multi-Reference Configuration Interaction Methods and Time-Dependent Density Functional Theory and a Reconsideration of the Experimental VUV Spectral Data}, + Url = {https://doi.org/10.1080/0026897031000108050}, + Volume = {101}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1080/0026897031000108050}} + +@article{Pal98, + Abstract = {A reinvestigation and extension of the observed VUV and EEL spectrum of pyrrole has been carried out, and the spectra assigned by means of high level multi-reference multi-root CI studies. A similar reasssessment of the UV-photoelectron spectrum leads to the conclusion that our previous assignment of IP3 to ionisation of the inner Ï€-level (1b1) is correct and that most other assignments to ionisation of a σ-electron are incorrect. This is supported by the calculation of a wide range of Rydberg states derived from the five least bound orbitals, in the IP order: 1a2--1 < 2b1--1 < 1b1--1 < 9a1--1 < 6b2--1 < 5b2--1 < 8a1--1 < 7a1--1 < 4b2--1. It is concluded that each of the two strong absorption bands centred around 6 and 7.5 eV respectively owe their intensity to excitation of two 1ππ∗ states of symmetry 1A1 and 1B2. The range of calculated valence states of ππ∗-type has been extended to include those from 1b1.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest}, + Date-Added = {2019-10-02 21:46:40 +0200}, + Date-Modified = {2019-10-02 22:49:38 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(98)00285-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {179--199}, + Title = {The Electronic States of Pyrrole Studied by Optical (VUV) Absorption, Near-Threshold Electron Energy-Loss (EEL) Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010498002857}, + Volume = {238}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010498002857}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(98)00285-7}} + +@article{Nev14, + Author = {Neville,S. P. and Worth,G. A.}, + Date-Added = {2019-10-02 21:40:39 +0200}, + Date-Modified = {2019-10-02 22:52:25 +0200}, + Doi = {10.1063/1.4861223}, + Eprint = {https://doi.org/10.1063/1.4861223}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034317}, + Title = {A Reinterpretation of the Electronic Spectrum of Pyrrole: A Quantum Dynamics Study}, + Url = {https://doi.org/10.1063/1.4861223}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4861223}} + +@article{Hei19, + Abstract = {The photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2). Excitation at 200 nm into a high density of states region gives rise to ultrafast deactivation via internal conversion. The primary dissociation channel was found to be NH hydrogen abstraction, resulting in pyrrolyl radical formation. The associated time constant for hydrogen dissociation was determined to be 64 $\pm$ 13 fs, in good agreement with the experimental value of 52 $\pm$ 12 fs (Roberts et al., 2013). A total kinetic energy spectrum was also computed, that is in qualitative agreement with experiment. Radiationless decay via the ring-puckering crossing seam was identified as a minor deactivation channel.}, + Author = {Moritz Heindl and Leticia Gonz{\'a}lez}, + Date-Added = {2019-10-02 21:33:08 +0200}, + Date-Modified = {2019-10-02 22:52:45 +0200}, + Doi = {https://doi.org/10.1016/j.comptc.2019.03.012}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Pyrrole, Non-adiabatic dynamics, SHARC, CASPT2}, + Pages = {38--46}, + Title = {A XMS-CASPT2 non-Adiabatic Dynamics Study on Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X19300738}, + Volume = {1155}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X19300738}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.comptc.2019.03.012}} + +@article{Dev06, + Author = {Devine,Adam L. and Cronin,Br{\'\i}d and Nix,Michael G. D. and Ashfold,Michael N. R.}, + Date-Added = {2019-10-02 20:41:52 +0200}, + Date-Modified = {2019-10-02 22:48:35 +0200}, + Doi = {10.1063/1.2364504}, + Eprint = {https://doi.org/10.1063/1.2364504}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184302}, + Title = {High Resolution Photofragment Translational Spectroscopy Studies of the near Ultraviolet Photolysis of Imidazole}, + Url = {https://doi.org/10.1063/1.2364504}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2364504}} + +@article{Tro97b, + Abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest Ï€-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other Ï€-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.}, + Author = {A.B. Trofimov and J. Schirmer}, + Date-Added = {2019-10-02 17:51:29 +0200}, + Date-Modified = {2019-10-02 22:45:10 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00256-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {175--190}, + Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565}, + Volume = {224}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}} + +@article{Tro97, + Abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three Ï€-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.}, + Author = {A.B. Trofimov and J. Schirmer}, + Date-Added = {2019-10-02 17:50:55 +0200}, + Date-Modified = {2019-10-02 22:45:04 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00303-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {153--170}, + Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00303-5}} + +@article{Wan00b, + Author = {Wan,Jian and Ehara,Masahiro and Hada,Masahiko and Nakatsuji,Hiroshi}, + Date-Added = {2019-10-02 17:45:18 +0200}, + Date-Modified = {2019-10-02 22:41:21 +0200}, + Doi = {10.1063/1.1290004}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1290004}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5245--5252}, + Title = {Electronic Excitation and Ionization Spectra of Cyclopentadiene: Revisit by the Symmetry-Adapted Cluster--Configuration Interaction Method}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1290004}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1290004}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1290004}} + +@article{Nak96, + Author = {Nakano,Haruyuki and Tsuneda,Takao and Hashimoto,Tomohiro and Hirao,Kimihiko}, + Date-Added = {2019-10-02 17:41:31 +0200}, + Date-Modified = {2019-10-02 22:42:46 +0200}, + Doi = {10.1063/1.470926}, + Eprint = {https://doi.org/10.1063/1.470926}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2312--2320}, + Title = {Theoretical Study of the Excitation Spectra of Fiveâ€Membered Ring Compounds: Cyclopentadiene, Furan, and Pyrrole}, + Url = {https://doi.org/10.1063/1.470926}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.470926}} + +@article{Gro03, + Author = {Gromov,E. V. and Trofimov,A. B. and Vitkovskaya,N. M. and Schirmer,J. and K{\"o}ppel,H.}, + Date-Added = {2019-10-02 17:15:38 +0200}, + Date-Modified = {2019-10-02 22:46:31 +0200}, + Doi = {10.1063/1.1578051}, + Eprint = {https://doi.org/10.1063/1.1578051}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {737--753}, + Title = {Theoretical Study of the Low-Lying Excited Singlet States of Furan}, + Url = {https://doi.org/10.1063/1.1578051}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1578051}} + +@article{Lor95, + Abstract = {The electronic excitation spectra of pyridine and phosphabenzene have been studied using theoretical methods. The electronic states are described by wave functions derived from second-order perturbation theory based on multiconfigurational reference functions. The study includes singlet and triplet valences excited states as well as a number of Rydberg states. For both molecules the transition energies to the two lowest $\pi$ {\textrightarrow} $\pi$* excited singlet states are known from experiment and reproduced with an accuracy of 0.15 eV or better, while then {\textrightarrow} $\pi$* transition energies are predicted with a somewhat uncertain error of about 0.2 eV. The calculations suggest the lowestn {\textrightarrow} $\pi$* transition detected experimentally in pyridine corresponds to an adiabatic transition. 43 electronic states have been determined in each of the molecules.}, + Author = {Lorentzon, J. and F{\"u}lscher, M. P. and Roos, B. O.}, + Date-Added = {2019-09-28 07:49:08 +0200}, + Date-Modified = {2019-09-28 07:49:32 +0200}, + Day = {01}, + Doi = {10.1007/BF01134214}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Aug}, + Number = {2}, + Pages = {67--81}, + Title = {A Theoretical Study of the Electronic Spectra of Pyridine and Phosphabenzene}, + Url = {https://doi.org/10.1007/BF01134214}, + Volume = {92}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01134214}} + +@article{Wan01b, + Author = {Wan,Jian and Hada,Masahiko and Ehara,Masahiro and Nakatsuji,Hiroshi}, + Date-Added = {2019-09-28 07:37:33 +0200}, + Date-Modified = {2019-09-28 07:38:04 +0200}, + Doi = {10.1063/1.1351880}, + Eprint = {https://doi.org/10.1063/1.1351880}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5117--5123}, + Title = {Electronic Excitation and Ionization Spectra of Azabenzenes: Pyridine Revisited by the Symmetry-Adapted Cluster Configuration Interaction Method}, + Url = {https://doi.org/10.1063/1.1351880}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1351880}} + +@article{Lin15, + Abstract = {The electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15meV to 10eV and in the scattering angle range 0--180$\,^{\circ}$. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the triplet states were determined. The presently observed triplet states were tentatively assigned.}, + Author = {Ireneusz Linert and Mariusz Zubek}, + Date-Added = {2019-09-23 16:23:44 +0200}, + Date-Modified = {2019-11-07 11:35:09 +0100}, + Doi = {https://doi.org/10.1016/j.cplett.2015.02.005}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {1--5}, + Title = {A Study of the Electronic States of Pyrimidine by Electron Energy Loss Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261415000858}, + Volume = {624}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261415000858}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2015.02.005}} + +@article{Mal92, + Abstract = {Ab initio calculations of a number of singlet electronic states of pyrimidine are presented. In addition to the ground 1A1 state, ten valence excited states were studied: three 1A1 and three 1B2 states, which are ππ* excited states, and two 1B1 and two 1A2 states, which are nÏ€* excited. Rydberg states were encountered, but since these were irrelevant to the present study, the basis set employed was not designed to describe these states well, and their energy relative to the valence states will be incorrect. Such spurious states may perturb the valence states by accidental near-degeneracy, and care was taken to effectively remove them to prevent such perturbation. The calculation were performed by the CASSCF and MRCI methods, using a modest basis set (C, N: 3s3p1d; H: 2s; 116 basis functions) of ANO type. Energies, dipole and quadrupole moments, transition moments, and oscillator strengths are reported. All calculations were made using the experimental equilibrium geometry, and all excitation data are therefore vertical. The MRCI excitation energies, corrected for unlinked clusters, give results in good agreement with known experimental data. The error in the computed excitation energy is in no case larger than 0.4 eV. In some cases, alternative assignments of experimental energies are indicated.}, + Author = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Markus P. F{\"u}lscher and Alistair P. Rendell}, + Date-Added = {2019-09-23 16:20:30 +0200}, + Date-Modified = {2019-09-23 16:20:43 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(92)85012-J}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {359--367}, + Title = {An ab initio quantum chemical study of vertically excited singlet states of pyrimidine}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049285012J}, + Volume = {162}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049285012J}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(92)85012-J}} + +@article{Pal90, + Abstract = {The electronic states of pyrimidine have been investigated by VUV absorption and near-threshold electron energy-loss spectroscopy, together with ab initio multi-reference configuration interaction calculations. This approach has allowed the experimental assignment of all the low-lying valence-excited nÏ€* and ππ* singlet states. In contrast to ππ* excitations, some of which are difficult to compute within 0.5 eV, the nÏ€* states are more accurately calculated, as are the lowest Rydberg excited states. The experimental identification of many low-lying Rydberg states is not yet possible. The UV-photoelectron spectral assignments by large-scale CI are similar to earlier Green's function results, except for the inner Ï€ level (1b1) ionisation; many shake-up states are computed below 17 eV and it is clear that the TDA method, with the same basis set, leads to a much later onset.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest and Andrew Hopkirk}, + Date-Added = {2019-09-23 13:15:33 +0200}, + Date-Modified = {2019-11-07 11:34:46 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(90)85017-Q}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {19--33}, + Title = {The Electronic States of the Azines. iii. Pyrimidine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049085017Q}, + Volume = {147}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049085017Q}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(90)85017-Q}} + +@article{Ohr01, + Abstract = {Coupled cluster (CC) response theory is used to study the excited singlet states of pyrimidine. Both valence excitations (Ï€ → Ï€* and Ï€ → Ï€*) and excitations to the lowest = 3{,} 4 Rydberg states are calculated. The dependency of vertical excitation energies on several factors are investigated{,} such as (i) the effect of different molecular geometries on the vertical excitation energies; (ii) the dependency of the predictions on various features of the basis set (diffuseness{,} cardinal number in the correlation consistent series{,} inclusion of molecule centered functions and the position of such); and (iii) the level of electron correlation model (studied by a hierarchy of CC methods: CCS{,} CC2{,} CCSD and triple corrected CCSD by means of CCSDR(3)). Geometrical relaxation and zero-point vibrational motion in the excited states are accounted for by explicit calculations for the valence states and indirectly through studying ionized states for the Rydberg states. Best estimates of vertical and 0-0 transition energies are given and compared to previous calculations and experiments. Excellent agreement with available experimental 0-0 energies is obtained. For the lowest excited state we question a structure recently derived from experimental data{,} and argue that reasonable agreement with experiment is obtained with our structure.}, + Author = {{\"O}hrn, Anders and Christiansen, Ove}, + Date-Added = {2019-09-23 13:03:47 +0200}, + Date-Modified = {2019-11-07 11:33:58 +0100}, + Doi = {10.1039/B007949I}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {730--740}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Excitation Energies of Pyrimidine Studied using Coupled Cluster Response Theory}, + Url = {http://dx.doi.org/10.1039/B007949I}, + Volume = {3}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B007949I}} + +@article{Sce19, + Abstract = {Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very successfully to ground state properties but still remain generally less effective than other non-stochastic methods for electronically excited states. Nonetheless, we have recently reported accurate excitation energies for small organic molecules at the fixed-node diffusion Monte Carlo (FN-DMC) within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using the selected configuration interaction (sCI) algorithm known as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively). Albeit highly accurate, these all-electron calculations are computationally expensive due to the presence of core electrons. One very popular approach to remove these chemically-inert electrons from the QMC simulation is to introduce pseudopotentials (also known as effective core potentials). Taking the water molecule as an example, we investigate the influence of Burkatzki-Filippi-Dolg (BFD) pseudopotentials and their associated basis sets on vertical excitation energies obtained with sCI and FN-DMC methods. Although these pseudopotentials are known to be relatively safe for ground state properties, we evidence that special care may be required if one strives for highly accurate vertical transition energies. Indeed, comparing all-electron and valence-only calculations, we show that using pseudopotentials with the associated basis sets can induce differences of the order of 0.05 eV on the excitation energies. Fortunately, a reasonable estimate of this shift can be estimated at the sCI level.}, + Author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c c}ois Loos}, + Date-Added = {2019-09-07 12:10:14 +0200}, + Date-Modified = {2019-09-07 12:10:35 +0200}, + Doi = {https://doi.org/10.1016/j.rechem.2019.100002}, + Issn = {2211-7156}, + Journal = {Res. Chem.}, + Keywords = {Quantum Monte Carlo, Fixed-node error, Excited states, Pseudopotential, Effective core potential}, + Pages = {100002}, + Title = {Influence of Pseudopotentials on Excitation Energies from Selected Configuration Interaction and Diffusion Monte Carlo}, + Url = {http://www.sciencedirect.com/science/article/pii/S2211715619300025}, + Volume = {1}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2211715619300025}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.rechem.2019.100002}} + +@article{Gar19, + Annote = {doi: 10.1021/acs.jctc.9b00176}, + Author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'e}, Anthony and Paquier, Julien and Pradines, Barth{\'e}l{\'e}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'e}goire and Malrieu, Jean-Paul and V{\'e}ril, Micka{\"e}l and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois and Giner, Emmanuel and Scemama, Anthony}, + Booktitle = {Journal of Chemical Theory and Computation}, + Da = {2019/06/11}, + Date = {2019/06/11}, + Date-Added = {2019-09-07 12:08:27 +0200}, + Date-Modified = {2019-09-07 12:08:38 +0200}, + Doi = {10.1021/acs.jctc.9b00176}, + Isbn = {1549-9618}, + Journal = {J. Chem. Theory Comput.}, + Journal1 = {J. Chem. Theory Comput.}, + M3 = {doi: 10.1021/acs.jctc.9b00176}, + Month = {06}, + Number = {6}, + Pages = {3591--3609}, + Publisher = {American Chemical Society}, + Title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.jctc.9b00176}, + Volume = {15}, + Year = {2019}, + Year1 = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} + +@article{Con13b, + Abstract = {Benzo- and azino-fused bis(1,2,3-dithiazoles) were investigated computationally using density functional theory (DFT) in an attempt to relate structure to ground state multiplicity preference. Structural changes on the central arene by substitution with electron donating (EDG) and electron withdrawing groups (EWG) or replacement of the central arene by pyridino or pyrazino rings, were studied by optimizing the structures as singlet and triplet ground states. The aromaticity of each ring was probed using nucleus independent chemical shift (NICS) calculations. Molecular orbital analysis identified the substituent effects on the energy of the frontier orbitals. Calculations show that the ground state multiplicity can be effectively controlled with strategic substitutions. EWG directly attached on the negative cyanine of the central arene stabilize zwitterionic singlet states whereas EDG attached at the same position favor a triplet ground state. NICS calculations indicate that the central arenes sacrifice their aromaticity and become non-aromatic for molecules with zwitterionic ground states as an effective way to avoid their overall 4n Ï€ antiaromaticity.}, + Author = {Christos P. Constantinides and Theodosia A. Ioannou and Panayiotis A. Koutentis}, + Date-Added = {2019-08-26 15:04:09 +0200}, + Date-Modified = {2019-08-26 15:05:51 +0200}, + Doi = {https://doi.org/10.1016/j.poly.2013.03.054}, + Issn = {0277-5387}, + Journal = {Polyhedron}, + Pages = {172--180}, + Title = {Manipulating the singlet--triplet energy gaps of arene-fused bis(1,2,3-dithiazoles): A computational study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0277538713002647}, + Volume = {64}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0277538713002647}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.poly.2013.03.054}} + +@inbook{Con04, + Author = {Constantinides, Christos P. and Koutentis, Panayiotis A.}, + Date-Added = {2019-08-26 14:53:11 +0200}, + Date-Modified = {2019-08-26 14:55:14 +0200}, + Publisher = {University of Wollongong}, + Series = {Proceedings of the International Conference on the Science and Technology of Synthetic Metals (ICSM 2004)}, + Title = {Effects of substitution on the ground-state multiplicities of zwitterionic polyazaacenes: A DFT study combined with broken symmetry approach}, + Year = {2004}} + +@article{Wan04c, + Author = {Wanko,M. and Garavelli,M. and Bernardi,F. and Niehaus,T. A. and Frauenheim,T. and Elstner,M.}, + Date-Added = {2019-08-23 09:39:15 +0200}, + Date-Modified = {2019-08-23 18:11:56 +0200}, + Doi = {10.1063/1.1635798}, + Eprint = {https://doi.org/10.1063/1.1635798}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1674--1692}, + Title = {A Global Investigation of Excited State Surfaces Within Time-Dependent Density-Functional Response Theory}, + Url = {https://doi.org/10.1063/1.1635798}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1635798}} + +@article{Bun13, + Abstract = {Abstract Azaacenes have been known for a very long time, either as N,N′-dihydro compounds or in their oxidized form as 4 n+2Ï€ systems, but only recently have processable and charcterizable derivatives been sought. In the last three years synthetic routes to large N-heteroacenes have been developed. In particular, the Pd-catalyzed coupling of aromatic diamines with activated aromatic dihalogenides has enabled simple access to numerous new azaacenes. Since 2010, azapentacene and stabile oligoazahexacene have been synthesized, as well as a symmetrical tetraazapentacene, which acts as an excellent electron-transport material for thin-film transistors.}, + Author = {Bunz, Uwe H. F. and Engelhart, Jens U. and Lindner, Benjamin D. and Schaffroth, Manuel}, + Date-Added = {2019-08-20 20:57:54 +0200}, + Date-Modified = {2019-08-20 20:58:07 +0200}, + Doi = {10.1002/anie.201209479}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201209479}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {acenes, electron-transport materials, heteroacenes, polycyclic heteroarenes, nitrogen heterocycles}, + Number = {14}, + Pages = {3810--3821}, + Title = {Large N-Heteroacenes: New Tricks for Very Old Dogs?}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201209479}, + Volume = {52}, + Year = {2013}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201209479}, + Bdsk-Url-2 = {https://doi.org/10.1002/anie.201209479}} + +@article{Lia10, + Author = {Liang, Zhixiong and Tang, Qin and Liu, Jing and Li, Jinhua and Yan, Feng and Miao, Qian}, + Date-Added = {2019-08-20 20:55:59 +0200}, + Date-Modified = {2019-08-20 20:56:13 +0200}, + Doi = {10.1021/cm102681p}, + Eprint = {https://doi.org/10.1021/cm102681p}, + Journal = {Chem. Mater.}, + Number = {23}, + Pages = {6438--6443}, + Title = {N-Type Organic Semiconductors Based on Ï€-Deficient Pentacenequinones: Synthesis, Electronic Structures, Molecular Packing, and Thin Film Transistors}, + Url = {https://doi.org/10.1021/cm102681p}, + Volume = {22}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/cm102681p}} + +@article{Win07b, + Author = {Winkler, Michael and Houk, K. N.}, + Date-Added = {2019-08-20 20:53:22 +0200}, + Date-Modified = {2019-08-20 20:53:41 +0200}, + Doi = {10.1021/ja067087u}, + Eprint = {https://doi.org/10.1021/ja067087u}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 17249669}, + Number = {6}, + Pages = {1805--1815}, + Title = {Nitrogen-Rich Oligoacenes:  Candidates for n-Channel Organic Semiconductors}, + Url = {https://doi.org/10.1021/ja067087u}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja067087u}} + +@article{Lel14, + Author = {Lelaidier, Tony and Leoni, Thomas and Arumugam, Pandurangan and Ranguis, Alain and Becker, Conrad and Siri, Olivier}, + Date-Added = {2019-08-20 20:52:03 +0200}, + Date-Modified = {2019-08-20 20:52:12 +0200}, + Doi = {10.1021/la404214u}, + Eprint = {https://doi.org/10.1021/la404214u}, + Journal = {Langmuir}, + Note = {PMID: 24802168}, + Number = {20}, + Pages = {5700--5704}, + Title = {Highly Ordered Molecular Films on Au(111): The N-Heteroacene Approach}, + Url = {https://doi.org/10.1021/la404214u}, + Volume = {30}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/la404214u}} + +@article{Tho18, + Author = {Thomas, Anthony and Malone, Walter and Leoni, Thomas and Ranguis, Alain and Chen, Zhongrui and Siri, Olivier and Kara, Abdelkader and Zeppenfeld, Peter and Becker, Conrad}, + Date-Added = {2019-08-20 20:50:26 +0200}, + Date-Modified = {2019-08-20 20:50:40 +0200}, + Doi = {10.1021/acs.jpcc.8b01336}, + Eprint = {https://doi.org/10.1021/acs.jpcc.8b01336}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {10828--10834}, + Title = {Growth of Dihydrotetraazapentacene Layers on Cu(110)}, + Url = {https://doi.org/10.1021/acs.jpcc.8b01336}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.8b01336}} + +@article{Kol18, + Author = {Kollmann, Bernd and Chen, Zhongrui and L{\"u}ftner, Daniel and Siri, Olivier and Puschnig, Peter}, + Date-Added = {2019-08-20 20:49:32 +0200}, + Date-Modified = {2019-08-20 20:49:43 +0200}, + Doi = {10.1021/acs.jpcc.8b00985}, + Eprint = {https://doi.org/10.1021/acs.jpcc.8b00985}, + Journal = {J. Phys. Chem. C}, + Number = {11}, + Pages = {6475--6482}, + Title = {Synthesis and Combined Experimental and Theoretical Characterization of Dihydro-tetraaza-acenes}, + Url = {https://doi.org/10.1021/acs.jpcc.8b00985}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.8b00985}} + +@article{Liu10b, + Author = {Liu, Yi-Yang and Song, Cheng-Li and Zeng, Wei-Jing and Zhou, Kai-Ge and Shi, Zi-Fa and Ma, Chong-Bo and Yang, Feng and Zhang, Hao-Li and Gong, Xiong}, + Date-Added = {2019-08-20 20:48:21 +0200}, + Date-Modified = {2019-08-20 20:48:32 +0200}, + Doi = {10.1021/ja107046s}, + Eprint = {https://doi.org/10.1021/ja107046s}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 20979424}, + Number = {46}, + Pages = {16349--16351}, + Title = {High and Balanced Hole and Electron Mobilities from Ambipolar Thin-Film Transistors Based on Nitrogen-Containing Oligoacences}, + Url = {https://doi.org/10.1021/ja107046s}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja107046s}} + +@article{Wen09, + Author = {Weng, Shou-Zheng and Shukla, Paritosh and Kuo, Ming-Yu and Chang, Yu-Chang and Sheu, Hwo-Shuenn and Chao, Ito and Tao, Yu-Tai}, + Date-Added = {2019-08-20 20:46:57 +0200}, + Date-Modified = {2019-08-20 20:47:11 +0200}, + Doi = {10.1021/am9004418}, + Eprint = {https://doi.org/10.1021/am9004418}, + Journal = {ACS App. Mat. Int.}, + Note = {PMID: 20355835}, + Number = {9}, + Pages = {2071--2079}, + Title = {Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility}, + Url = {https://doi.org/10.1021/am9004418}, + Volume = {1}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/am9004418}} + +@book{Wol09, + Date-Added = {2019-08-20 20:43:03 +0200}, + Date-Modified = {2019-08-20 20:44:01 +0200}, + Editor = {W\"oll, C.}, + Publisher = {Wiley-VCH}, + Title = {Physical and Chemical Aspects of Organic Electronics: From Fundamentals to Functioning Devices}, + Year = {2009}} + +@book{Kla06, + Date-Added = {2019-08-20 20:40:36 +0200}, + Date-Modified = {2019-08-20 20:41:23 +0200}, + Editor = {Klauk, H.}, + Publisher = {WILEY-VCH Verlag GmbH}, + Title = {Organic Electronics: Materials, Manufacturing and Applications}, + Year = {2006}} + +@article{Bur02, + Abstract = {Excited states of furan and pyrrole were studied by time-dependent density functional theory. The effect of basis set and density functional on the vertical excitation energies was investigated. Energy gradients and dipole moments were evaluated analytically. Stationary points on the lowest excited states were determined. Harmonic frequencies and (v′=0â†v=0) excitation energies were evaluated. Many of the results agree well with the experimental values available as well as most recent theoretical ab initio values, but there remain discrepancies in the valence states. The dipole moments of many excited states show a large variation with the basis set and functional; this is due to the fact that the states have an extremely large polarisability.}, + Author = {Rudolf Burcl and Roger D. Amos and Nicholas C. Handy}, + Date-Added = {2019-08-19 13:44:26 +0200}, + Date-Modified = {2019-08-19 13:45:14 +0200}, + Doi = {https://doi.org/10.1016/S0009-2614(02)00122-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {8--18}, + Title = {Study of Excited States of Furan and Pyrrole by Time-Dependent Density Functional Theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Volume = {355}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402001227}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(02)00122-7}} + +@article{Eha05, + Author = {Ehara,Masahiro and Ohtsuka,Yuhki and Nakatsuji,Hiroshi and Takahashi,Masahiko and Udagawa,Yasuo}, + Date-Added = {2019-08-19 13:41:38 +0200}, + Date-Modified = {2019-08-19 13:42:31 +0200}, + Doi = {10.1063/1.1929730}, + Eprint = {https://doi.org/10.1063/1.1929730}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234319}, + Title = {Theoretical Fine Spectroscopy with Symmetry-Adapted-Cluster Configuration-Interaction Method: Outer- and Inner-Valence Ionization Spectra of Furan, Pyrrole, and Thiophene}, + Url = {https://doi.org/10.1063/1.1929730}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1929730}} + +@article{Pas06c, + Abstract = {The vertical electronic spectrum of pyrrole is investigated by means of second and third order n-electron valence state perturbation theory. The three 1A1-, 1B2+ and 1A1+π→π∗ valence states, as well as the 3s, 3p and 3d Ï€- and σ-type Rydberg states, are considered. Particular attention is paid to the description of the valence states, where different active spaces of increasing size are used to improve the zero order wave function. For the Rydberg states and the covalent valence state (1A1-), the perturbative results show a coherent trend and are in accordance with those of the previous high-level studies. For the two ionic valence states (1B2+ and 1A1+), rather large active spaces are required to get satisfactory results.}, + Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia}, + Date-Added = {2019-08-19 13:34:21 +0200}, + Date-Modified = {2019-08-19 13:35:03 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2006.03.011}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {522--528}, + Title = {The Vertical Electronic Spectrum of Pyrrole: A second and Third Order $n$-Electron Valence State Perturbation Theory Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261406003411}, + Volume = {422}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406003411}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.03.011}} + +@article{Pas06b, + Abstract = {The vertical electronic spectrum of furan is investigated by second and third-order multireference perturbation theory (NEVPT). The excitation energies of the three lowest-energy valence states, as well as the 3l Rydberg states are reported. The effects of the size of the active space and the valence--Rydberg mixing are discussed. The application of the quasi-degenerate NEVPT approach has proved to be necessary in order to handle the consistent valence--Rydberg interactions occurring for the two 1A1+and1B2+ valence states. For the three valence states and the low-lying Rydberg states, the computed excitation energies agree with those computed in the more recent high-level theoretical studies.}, + Author = {Mariachiara Pastore and Celestino Angeli and Renzo Cimiraglia}, + Date-Added = {2019-08-19 13:26:38 +0200}, + Date-Modified = {2019-08-19 13:27:46 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2006.06.009}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {445--451}, + Title = {An Application of Second and Third-Order $n$-Electron Valence State Perturbation Theory to the Calculation of the Vertical Electronic Spectrum of Furan}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140600827X}, + Volume = {426}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140600827X}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.06.009}} + +@article{Var82, + Abstract = {High resolution and temperature dependence measurements have been recorded for the lowest energy u.v transition of thiophen. Based on the new observations of the hot bands the vibronic fine structure has been reassigned. The new assignment can be fitted well to the spectra of deuteriated derivatives. The first band system of the u.v. spectrum is assigned to the () transition. This conclusion is supported by a comparison of the ionization potentials and transition energies of some five-membered heterocycles.}, + Author = {Vars{\'a}nyi, Gy{\"o}rgy and Nyul{\'a}szi, L{\'a}szl{\'o} and Veszpr{\'e}mi, Tam{\'a}s and Narisawa, Takatoshi}, + Date-Added = {2019-08-02 17:43:48 +0200}, + Date-Modified = {2019-08-02 17:44:09 +0200}, + Doi = {10.1039/P29820000761}, + Issue = {7}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 2}, + Pages = {761--765}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vibronic Analysis and Symmetry of the Lowest Energy Ultraviolet Transition of Thiophen}, + Url = {http://dx.doi.org/10.1039/P29820000761}, + Year = {1982}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P29820000761}} + +@article{DiL72, + Abstract = {The electronic absorption spectra of thiophen and of some deuterated thiophens have been studied in the range 2500--1400 {\AA}. Three electronic transitions{,} with origins at 41 595{,} 48 330 and 53 270 cm in CHS and two Rydberg series leading to the limit 71 570 cm were analyzed. The broadness of the bands prevents the identification of the symmetry of the upper states by analysis of band contours. Only progressions of totally-symmetric vibrations appear in the vibrational structure of the first three transitions{,} indicating that they are allowed. From the small changes of the vibrations in respect to the ground state{,} and from the intensity distribution in the vibrational structure{,} it can be concluded that the geometry of the Rydberg states is close to that of the ground state.}, + Author = {Di Lonardo, G. and Galloni, G. and Trombetti, A. and Zauli, C.}, + Date-Added = {2019-08-02 17:39:27 +0200}, + Date-Modified = {2019-08-02 17:39:45 +0200}, + Doi = {10.1039/F29726802009}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {2009--2016}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Spectrum of Thiophen and Some Deuterated Thiophens}, + Url = {http://dx.doi.org/10.1039/F29726802009}, + Volume = {68}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29726802009}} + +@article{Hab03, + Abstract = {High-resolution electron-energy-loss spectra of thiophene and bithiophene have been measured in the range of the low-lying singlet--triplet excitations. In combination with ab-initio calculations the observed vibrational structure within the S0 → T1 and S0 → T2 bands of thiophene is assigned and adiabatic transition energies are determined. The study of bithiophene aimed at the search for the S0 → T2 band. This transition has not been unambiguously located. The adiabatic S0 → T1 energy of thiophene{,} together with previous results from literature{,} yields a consistent set of solid phase data that can be used to model the chain length dependence of S0 → T1 excitation energies in oligothiophenes. Based on this data set and others{,} currently used extrapolation procedures aiming at a prediction of polymer excitation energies are evaluated. In addition{,} it is shown that recent semiempirical calculations do not correctly describe the convergence of the S0 → T1 energies towards infinite chain length. It is therefore advisable to apply suitable modern ab-initio methods to this problem.}, + Author = {Haberkern, Helge and Asmis, Knut R. and Allan, Michael and Swiderek, Petra}, + Date-Added = {2019-08-02 17:34:09 +0200}, + Date-Modified = {2019-08-02 17:34:36 +0200}, + Doi = {10.1039/B210845C}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {827--833}, + Publisher = {The Royal Society of Chemistry}, + Title = {Triplet States in Oligomeric Materials: Electron Energy Loss Spectroscopy of Thiophene and Bithiophene and Extrapolation to the Polymer}, + Url = {http://dx.doi.org/10.1039/B210845C}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B210845C}} + +@article{Pal99, + Abstract = {A reinvestigation and extension of the observed VUV and EEL spectrum of thiophene has been carried out, and the spectra assigned by means of high level multi-reference multi-root CI studies. It is concluded that each of two strong absorption bands centred around 5.5 and 7.0 eV respectively owe their intensity to excitation of two 1ππ∗ states, one each of symmetry 1A1 and 1B2. The range of calculated valence states of ππ∗-type has been extended to include those from both 3b1 and 2b1. A wide range of Rydberg states derived from the five least bound orbitals has been obtained. The adiabatic IPs for the lowest series of cationic states with C2v symmetry, obtained by open shell SCF/CI studies, occur in the order: 1a2--1< 3b1--1< 11a1--1< 7b2--1< 2b1--1. The equilibrium structures for the cations, when compared with the ground state under the same procedures, show that the order of the bond lengths C2C3 < C3C4 is reversed in the 2A2 cation, while the SC bond length is markedly increased in the 2B2 and 2B1 (2b1--1) cations. Significant distortions of the ring skeleton in the higher ions suggest that lower symmetry states are formed on ionisation. The present Green's function, TDA and CI calculations all lead to the same order of vertical IPs for the first nine IPs.}, + Author = {Michael H. Palmer and Isobel C. Walker and Martyn F. Guest}, + Date-Added = {2019-08-02 16:51:10 +0200}, + Date-Modified = {2019-08-02 16:51:56 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(98)00425-X}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {275--296}, + Title = {The Electronic States of Thiophene Studied by Optical (VUV) Absorption, Near-Threshold Electron Energy-Loss (EEL) Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S030101049800425X}, + Volume = {241}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S030101049800425X}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(98)00425-X}} + +@article{Pas07, + Abstract = {The vertical electronic spectrum of the thiophene molecule is investigated by means of second and third order multireference perturbation theory (NEVPT). Single-state and quasi-degenerate NEVPT calculations of more than 25 singlet excited states have been performed. The study is addressed to the theoretical characterization of the four lowest-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states, as well as the 3s, 3p and 3d Rydberg states. In addition, the excitation energies of two {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}and {\$}{\$}{\{}n{\backslash}to{\backslash}pi^*{\}}{\$}{\$}valence states are also reported. For almost all the excited states, coupled cluster calculations (CCSD and CCSDR(3)) have been also carried out, using the same geometry and basis set used for the NEVPT ones, in order to make the comparison between the results of the two methods meaningful. A remarkable accordance between the NEVPT and CC excitation energies is found. The present results, over all, confirm the experimental assignments but, above all, represent an important contribution to the assignments of some low-energy {\$}{\$}{\{}{\backslash}pi{\backslash}to{\backslash}sigma^*{\}}{\$}{\$}states, valence and Rydberg, for which a firm interpretation is not available in the literature.}, + Author = {Pastore, Mariachiara and Angeli, Celestino and Cimiraglia, Renzo}, + Date-Added = {2019-08-02 16:19:45 +0200}, + Date-Modified = {2019-08-02 16:20:08 +0200}, + Day = {01}, + Doi = {10.1007/s00214-006-0239-5}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Jul}, + Number = {1}, + Pages = {35--46}, + Title = {A Multireference Perturbation Theory Study on the Vertical Electronic Spectrum of Thiophene}, + Url = {https://doi.org/10.1007/s00214-006-0239-5}, + Volume = {118}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-006-0239-5}} + +@article{Wan01, + Author = {Wan,Jian and Hada,Masahiko and Ehara,Masahiro and Nakatsuji,Hiroshi}, + Date-Added = {2019-08-02 15:54:51 +0200}, + Date-Modified = {2019-08-02 15:57:37 +0200}, + Doi = {10.1063/1.1332118}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.1332118}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {842--850}, + Title = {Electronic Excitation Spectrum of Thiophene Studied by Symmetry-Adapted Cluster Configuration Interaction Method}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.1332118}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.1332118}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.1332118}} + +@article{Ser93c, + Abstract = {The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-Ï€* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respectively.}, + Author = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos}, + Date-Added = {2019-08-02 15:45:58 +0200}, + Date-Modified = {2019-08-02 15:46:21 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(93)80061-S}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {125--134}, + Title = {A Theoretical Study of the Electronic Spectrum of Thiophene}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149380061S}, + Volume = {211}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149380061S}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)80061-S}} + +@article{Hoy08, + Abstract = {The n→π∗ and π→π∗ vertical electronic transitions of acetone with two and four H2O which correspond to a first solvation shell are considered. By using localized orbitals, and thanks to the MRCI approach which permits to know the wave function, the role of the various solvent molecules is analysed in details. Distinguishing the solvent molecules allows one to consider them at different calculation levels. The methodology is to compare the spectra obtained with four H2O, with two H2O either in the acetone plane or in a perpendicular plane and when they are completely or partly frozen.}, + Author = {S. Hoyau and N. Ben Amor and S. Borini and S. Evangelisti and D. Maynau}, + Date-Added = {2019-07-31 11:53:53 +0200}, + Date-Modified = {2019-07-31 11:54:42 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2007.11.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {141--146}, + Title = {Acetone-Water Complexes at MRCI Level Using Localized Orbitals: $n\rightarrow\pi^\star$ and $\pi\rightarrow\pi^\star$ Electronic Transitions}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261407015953}, + Volume = {451}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261407015953}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2007.11.073}} + +@article{Pas19, + Author = {Pascal, Simon and Lavaud, Lucien and Azarias, Clo{\'e} and Varlot, Alexandre and Canard, Gabriel and Giorgi, Michel and Jacquemin, Denis and Siri, Olivier}, + Date-Added = {2019-07-23 14:38:39 +0200}, + Date-Modified = {2019-07-23 14:38:49 +0200}, + Doi = {10.1021/acs.joc.8b02847}, + Eprint = {https://doi.org/10.1021/acs.joc.8b02847}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {1387--1397}, + Title = {Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles}, + Url = {https://doi.org/10.1021/acs.joc.8b02847}, + Volume = {84}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.8b02847}} + +@unpublished{zzz-p1, + Date-Added = {2019-07-23 10:11:17 +0200}, + Date-Modified = {2019-08-29 14:31:33 +0200}, + Note = {For \textbf{2}, the computed $\lambda_{\mathrm{max}}$ are 671 and 642 nm with and without the phenyl rings (experimental value: 683 nm). For \textbf{3}, the computed $\lambda_{\mathrm{max}}$ are 805 and 761 nm with and without the phenyl rings (experimental value: 775 nm).}} + +@article{Zis18b, + Author = {Zissimou, Georgia A and Kourtellaris, Andreas and Koutentis, Panayiotis A}, + Date-Added = {2019-07-22 10:49:00 +0200}, + Date-Modified = {2019-07-22 10:49:05 +0200}, + Journal = {Org. Lett}, + Number = {3}, + Pages = {844--847}, + Publisher = {ACS Publications}, + Title = {Oxidation of Isodiphenylfluorindine: Routes to 13-Oxoisodiphenylfluorindinium Perchlorate and Fluorindine Cruciform Dimers}, + Volume = {20}, + Year = {2018}} + +@article{Zis16, + Author = {Zissimou, Georgia A and Constantinides, Christos P and Manoli, Maria and Pieridou, Galatia K and Hayes, Sophia C and Koutentis, Panayiotis A}, + Date-Added = {2019-07-22 10:48:39 +0200}, + Date-Modified = {2019-07-22 10:48:48 +0200}, + Journal = {Org. Lett}, + Number = {5}, + Pages = {1116--1119}, + Publisher = {ACS Publications}, + Title = {Oxidation of Tetraphenylhexaazaanthracene: Accessing a Scissor Dimer of a 16$\pi$ Biscyanine}, + Volume = {18}, + Year = {2016}} + +@article{Gan17, + Author = {Ganschow, Michael and Koser, Silke and Hahn, Sebastian and Rominger, Frank and Freudenberg, Jan and Bunz, Uwe HF}, + Date-Added = {2019-07-22 10:44:24 +0200}, + Date-Modified = {2019-07-22 10:44:38 +0200}, + Journal = {Chem. Eur. J.}, + Number = {18}, + Pages = {4415--4421}, + Publisher = {Wiley Online Library}, + Title = {Dibenzobarrelene-Based Azaacenes: Emitters in Organic Light-Emitting Diodes}, + Volume = {23}, + Year = {2017}} + +@article{Gu16, + Author = {Gu, Pei-Yang and Wang, Zilong and Zhang, Qichun}, + Date-Added = {2019-07-22 10:43:44 +0200}, + Date-Modified = {2019-07-22 10:44:07 +0200}, + Journal = {J. Mater. Chem B}, + Number = {44}, + Pages = {7060--7074}, + Publisher = {Royal Society of Chemistry}, + Title = {Azaacenes as Active Elements for Sensing and Bio Applications}, + Volume = {4}, + Year = {2016}} + +@article{Mia14, + Author = {Miao, Qian}, + Date-Added = {2019-07-22 10:43:17 +0200}, + Date-Modified = {2019-07-22 10:43:26 +0200}, + Journal = {Adv. Mater.}, + Number = {31}, + Pages = {5541--5549}, + Publisher = {Wiley Online Library}, + Title = {Ten Years of N-Heteropentacenes as Semiconductors for Organic Thin-Film Transistors}, + Volume = {26}, + Year = {2014}} + +@article{Pan18, + Author = {Pan, Huahang and Song, Tingting and Yin, Xiaomeng and Jin, Pengcheng and Xiao, Jinchong}, + Date-Added = {2019-07-22 10:42:50 +0200}, + Date-Modified = {2019-07-22 10:42:59 +0200}, + Journal = {Chem. Eur. J.}, + Number = {25}, + Pages = {6572--6579}, + Publisher = {Wiley Online Library}, + Title = {Synthesis, Crystal Analysis, and Optoelectronic Properties of Diazole-Functionalized Acenes and Azaacenes}, + Volume = {24}, + Year = {2018}} + +@article{Li15b, + Author = {Li, Junbo and Zhang, Qichun}, + Date-Added = {2019-07-22 10:42:06 +0200}, + Date-Modified = {2019-07-22 10:42:37 +0200}, + Journal = {ACS. Appli. Surf Int}, + Number = {51}, + Pages = {28049--28062}, + Publisher = {ACS Publications}, + Title = {Linearly Fused Azaacenes: Novel Approaches and new Applications Beyond Field-Effect Transistors (Fets)}, + Volume = {7}, + Year = {2015}} + +@article{Bun15, + Author = {Bunz, Uwe HF}, + Date-Added = {2019-07-22 10:41:23 +0200}, + Date-Modified = {2019-07-22 10:41:39 +0200}, + Journal = {Acc. Chem. Res}, + Number = {6}, + Pages = {1676--1686}, + Publisher = {ACS Publications}, + Title = {The Larger Linear N-heteroacenes}, + Volume = {48}, + Year = {2015}} + +@article{Zis18, + Annote = {doi: 10.1021/acs.joc.8b00554}, + Author = {Zissimou, Georgia A. and Kourtellaris, Andreas and Koutentis, Panayiotis A.}, + Da = {2018/04/20}, + Date = {2018/04/20}, + Date-Added = {2019-07-22 09:34:30 +0200}, + Date-Modified = {2019-07-22 09:34:55 +0200}, + Doi = {10.1021/acs.joc.8b00554}, + Isbn = {0022-3263}, + Journal = {J. Org. Chem.}, + Journal1 = {J. Org. Chem.}, + M3 = {doi: 10.1021/acs.joc.8b00554}, + Month = {04}, + Number = {8}, + Pages = {4754--4761}, + Publisher = {American Chemical Society}, + Title = {Synthesis and Characterization of Isodiphenylfluorindone and Isodiphenylfluorindinone}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/acs.joc.8b00554}, + Volume = {83}, + Year = {2018}, + Year1 = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.8b00554}} + +@article{Chr98b, + Author = {Christiansen,Ove and Halkier,Asger and Koch,Henrik and Jorgensen,Poul and Helgaker,Trygve}, + Date-Added = {2019-07-17 16:40:29 +0200}, + Date-Modified = {2019-10-02 22:45:50 +0200}, + Doi = {10.1063/1.475671}, + Eprint = {https://doi.org/10.1063/1.475671}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {2801--2816}, + Title = {Integral-Direct Coupled Cluster Calculations of Frequency-Dependent Polarizabilities, Transition Probabilities and Excited-State Properties}, + Url = {https://doi.org/10.1063/1.475671}, + Volume = {108}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.475671}} + +@article{Ise13, + Author = {Isegawa,Miho and Truhlar,Donald G.}, + Date-Added = {2019-07-15 14:30:46 +0200}, + Date-Modified = {2019-08-19 14:03:07 +0200}, + Doi = {10.1063/1.4798402}, + Eprint = {https://doi.org/10.1063/1.4798402}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134111}, + Title = {Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation}, + Url = {https://doi.org/10.1063/1.4798402}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4798402}} + +@article{Cop18, + Author = {Copan, Andreas V. and Sokolov, Alexander Yu.}, + Date-Added = {2019-07-15 14:19:10 +0200}, + Date-Modified = {2019-07-15 14:19:26 +0200}, + Doi = {10.1021/acs.jctc.8b00326}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00326}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {4097--4108}, + Title = {Linear-Response Density Cumulant Theory for Excited Electronic States}, + Url = {https://doi.org/10.1021/acs.jctc.8b00326}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00326}} + +@article{Tra19, + Author = {Tran, Thierry and Segarra-Mart{\'\i}, Javier and Bearpark, Michael J. and Robb, Michael A.}, + Date-Added = {2019-07-15 14:14:02 +0200}, + Date-Modified = {2019-07-15 14:14:19 +0200}, + Doi = {10.1021/acs.jpca.9b03715}, + Eprint = {https://doi.org/10.1021/acs.jpca.9b03715}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {5223--5230}, + Title = {Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States}, + Url = {https://doi.org/10.1021/acs.jpca.9b03715}, + Volume = {123}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.9b03715}} + +@article{Sta97b, + Abstract = {The equation-of-motion coupled cluster method for excitation energies in the singles and doubles approximation (EOMEE-CCSD) is applied to an investigation of the structure and harmonic frequencies of planar conformers of glyoxal in their first excited singlet states. For the trans-isomer, agreement between calculated harmonic frequencies and observed fundamentals is generally satisfactory, although the theoretical values are slightly more than 10% too high for the carbonyl stretching modes. Parallel calculations of the corresponding ground state properties allow for an empirical prediction of the excited state frequencies in which calculated differences in normal-mode frequencies are simply added to the ground state fundamentals. Estimates made by this procedure are within 20 cm--1 of the actual positions for all modes except the carbonyl stretches and the in-phase CH stretch, for which the experimental assignment is uncertain. For the cis isomer, the results presented here should be useful in analysis of future experiments. Significantly, the experimentally inferred dipole moment of 4.8 Debye for this isomer appears to be in error.}, + Author = {John F. Stanton and J{\"u}rgen Gauss}, + Date-Added = {2019-07-15 14:09:47 +0200}, + Date-Modified = {2019-08-19 14:04:23 +0200}, + Doi = {https://doi.org/10.1016/S1386-1425(96)01866-5}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Carbonyl stretching modes, Force fields, Harmonic frequencies}, + Number = {8}, + Pages = {1153--1162}, + Title = {Theoretical Study of Electronically Excited cis- and trans-Glyoxal}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Volume = {53}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Bdsk-Url-2 = {https://doi.org/10.1016/S1386-1425(96)01866-5}} + +@article{Bat17, + Abstract = {The optimization of geometrical parameters and calculation of the force fields of trans-acrolein (CH2CHCHO) in the ground S0 and lowest excited triplet (T1) and singlet (S1) electronic states are performed at the CASPT2/def2-TZVPP theoretical level. Co-assignments of the vibrational frequencies calculated from the corresponding force fields are validated by calculations of the analogs of the Duschinsky matrix for the pairs of the (S0, T1) and (S0, S1) electronic states. The results obtained by comparing the vibrational frequencies calculated from the scaled force fields with the experimental vibrational frequencies made it possible to corroborate some details of the molecular structure in these electronic states.}, + Author = {V.A. Bataev and Yu.N. Panchenko and A.V. Abramenkov}, + Date-Added = {2019-07-15 14:05:49 +0200}, + Date-Modified = {2019-07-15 14:07:13 +0200}, + Doi = {https://doi.org/10.1016/j.molstruc.2017.01.007}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {-Acrolein, Lowest excited electronic states, Vibrational frequencies, Analog of Duschinsky matrix, Scaled force fields}, + Pages = {15--19}, + Title = {A Quantum-Mechanical Analysis of trans-Acrolein Vibrational Spectra in the Ground $S_0$ and Excited $T_1$ and $S_1$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286017300078}, + Volume = {1135}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286017300078}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2017.01.007}} + +@article{Poo14, + Abstract = {The second-order approximate coupled-cluster (CC2) method was performed to investigate the excited state hydrogen-bonding properties of Glyoxal (C2H2O2, Gl) dimers. Since the strengthening and weakening of hydrogen bonds can be investigated by monitoring the vibrational absorption spectra of some hydrogen-bonded groups in different electronic states, the infrared spectra of the hydrogen-bonded GlGl complexes in both of the ground state and the S1 electronically excited state are calculated using the MP2/CC2 methods respectively. We demonstrated that the intermolecular hydrogen bond CO⋯HC between two glyoxal molecules is significantly strengthened in the electronically excited S1 state upon photoexcitation of the hydrogen-bonded GlGl complexes.}, + Author = {Hamidreza Poorabdollah and Reza Omidyan and Mohammad Solimannejad and Gholamhasan Azimi}, + Date-Added = {2019-07-15 13:58:59 +0200}, + Date-Modified = {2019-08-19 14:05:03 +0200}, + Doi = {https://doi.org/10.1016/j.saa.2013.11.034}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {Excited state, MP2 and CC2 methods, Glyoxal, Red shift}, + Pages = {337--342}, + Title = {Hydrogen Bond Strengthening of cis--trans Glyoxal Dimers in Electronic Excited States: A Theoretical Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513013516}, + Volume = {122}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513013516}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2013.11.034}} + +@article{Shu17, + Annote = {doi: 10.1021/jacs.7b06283}, + Author = {Shu, Yinan and Truhlar, Donald G.}, + Booktitle = {Journal of the American Chemical Society}, + Da = {2017/10/04}, + Date = {2017/10/04}, + Date-Added = {2019-07-15 11:26:11 +0200}, + Date-Modified = {2019-07-15 11:26:39 +0200}, + Doi = {10.1021/jacs.7b06283}, + Isbn = {0002-7863}, + Journal = {J. Am. Chem. Soc.}, + Journal1 = {J. Am. Chem. Soc.}, + M3 = {doi: 10.1021/jacs.7b06283}, + Month = {10}, + Number = {39}, + Pages = {13770--13778}, + Publisher = {American Chemical Society}, + Title = {Doubly Excited Character or Static Correlation of the Reference State in the Controversial 2$^1A_g$ State of trans-Butadiene?}, + Ty = {JOUR}, + Url = {https://doi.org/10.1021/jacs.7b06283}, + Volume = {139}, + Year = {2017}, + Year1 = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b06283}} + +@article{Dad14, + Abstract = {Abstract We present a detailed analysis of our recently proposed wavefunction in density functional theory method to include differential polarization effects through state-specific embedding potentials. We study methylenecyclopropene and acrolein in water by using several wavefunction approaches to validate the supermolecular reference and to assess their response to embedding. We find that quantum Monte Carlo, complete-active space second-order perturbation theory, and coupled cluster methods give very consistent solvatochromic shifts and a similar response to embedding. Our scheme corrects the excitation energies produced with a frozen environment, but the values are often overshot. To ameliorate the problem, one needs to use wavefunction densities to polarize the environment. The choice of the exchange-correlation functional in the construction of the potential has little effect on the excitation, whereas the approximate kinetic-energy functional appears to be the largest source of error.}, + Author = {Daday, Csaba and K{\"o}nig, Carolin and Neugebauer, Johannes and Filippi, Claudia}, + Date-Added = {2019-07-15 10:25:45 +0200}, + Date-Modified = {2019-07-15 10:25:53 +0200}, + Doi = {10.1002/cphc.201402459}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.201402459}, + Journal = {ChemPhysChem}, + Keywords = {density functional calculations, differential polarization effects, embedding, excited states, solvent effects}, + Number = {15}, + Pages = {3205--3217}, + Title = {Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201402459}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.201402459}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.201402459}} + +@article{Bre72, + Author = {Breslow, Ronald and Oda, Masaji}, + Date-Added = {2019-07-15 10:09:17 +0200}, + Date-Modified = {2019-07-15 10:09:38 +0200}, + Doi = {10.1021/ja00768a089}, + Eprint = {https://doi.org/10.1021/ja00768a089}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {4787--4788}, + Title = {Isolation and Characterization of Pure Cyclopropenone}, + Url = {https://doi.org/10.1021/ja00768a089}, + Volume = {94}, + Year = {1972}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00768a089}} + +@article{Liu14b, + Author = {Liu, Lihong and Xia, Shuhua and Fang, Wei-Hai}, + Date-Added = {2019-07-15 10:03:06 +0200}, + Date-Modified = {2019-07-15 10:03:22 +0200}, + Doi = {10.1021/jp5019923}, + Eprint = {https://doi.org/10.1021/jp5019923}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {8977--8985}, + Title = {Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation}, + Url = {https://doi.org/10.1021/jp5019923}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp5019923}} + +@article{Pat06, + Author = {Paterson,Martin J. and Christiansen,Ove and Paw{\l}owski,Filip and J{\o}rgensen,Poul and H{\"a}ttig,Christof and Helgaker,Trygve and Sa{\l}ek,Pawe{\l}}, + Date-Added = {2019-07-15 09:54:29 +0200}, + Date-Modified = {2019-11-07 11:29:13 +0100}, + Doi = {10.1063/1.2163874}, + Eprint = {https://doi.org/10.1063/1.2163874}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {054322}, + Title = {Benchmarking Two-Photon Absorption with CC3 Quadratic Response Theory, and Comparison with Density-Functional Response Theory}, + Url = {https://doi.org/10.1063/1.2163874}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}} + +@article{Ree58, + Author = {Reed, Rowland I. and Thornley, Margaret B.}, + Date-Added = {2019-07-14 21:47:59 +0200}, + Date-Modified = {2019-07-14 21:48:21 +0200}, + Doi = {10.1039/TF9585400949}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {949--953}, + Publisher = {The Royal Society of Chemistry}, + Title = {Studies in Electron Impact Methods. Part 5.---Acetaldehyde{,} Acrolein{,} Benzaldehyde{,} and Propionaldehyde}, + Url = {http://dx.doi.org/10.1039/TF9585400949}, + Volume = {54}, + Year = {1958}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9585400949}} + +@article{Bec70, + Author = {Becker,Ralph S. and Inuzuka,Kozo and King,Jimmie}, + Date-Added = {2019-07-14 21:44:15 +0200}, + Date-Modified = {2019-07-14 21:44:32 +0200}, + Doi = {10.1063/1.1672755}, + Eprint = {https://doi.org/10.1063/1.1672755}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5164--5170}, + Title = {Acrolein: Spectroscopy, Photoisomerization, and Theoretical Considerations}, + Url = {https://doi.org/10.1063/1.1672755}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1672755}} + +@article{Har74, + Author = {Harshbarger,W. R. and Kuebler,N. A. and Robin,M. B.}, + Date-Added = {2019-07-14 18:33:34 +0200}, + Date-Modified = {2019-07-14 18:34:03 +0200}, + Doi = {10.1063/1.1681049}, + Eprint = {https://doi.org/10.1063/1.1681049}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {345--350}, + Title = {Electronic Structure and Spectra of Small Rings. V Photoelectron and Electron Impact Spectra of Cyclopropenone}, + Url = {https://doi.org/10.1063/1.1681049}, + Volume = {60}, + Year = {1974}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1681049}} + +@article{Rub99, + Author = {Mercedes Rubio and Bjorn O. Roos}, + Date-Added = {2019-07-14 11:57:32 +0200}, + Date-Modified = {2019-11-07 11:33:38 +0100}, + Doi = {10.1080/00268979909482997}, + Eprint = {https://doi.org/10.1080/00268979909482997}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {603--615}, + Publisher = {Taylor & Francis}, + Title = {A Theoretical Study of the Electronic Spectrum of $s$-Tetrazine}, + Url = {https://doi.org/10.1080/00268979909482997}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}} + +@article{Toz99b, + Author = {David J. Tozer and Roger D. Amos and Nicholas C. Handy and Bjorn O. Roos and Luis Serrano-Andr{\'e}s}, + Date-Added = {2019-07-14 11:49:15 +0200}, + Date-Modified = {2019-08-19 13:22:03 +0200}, + Doi = {10.1080/00268979909482888}, + Eprint = {https://doi.org/10.1080/00268979909482888}, + Journal = {Mol. Phys.}, + Number = {7}, + Pages = {859--868}, + Publisher = {Taylor & Francis}, + Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?}, + Url = {https://doi.org/10.1080/00268979909482888}, + Volume = {97}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}} + +@article{Pet13, + Author = {Petraglia, Riccardo and Corminboeuf, Clemence}, + Date-Added = {2019-07-10 09:07:11 +0200}, + Date-Modified = {2019-07-10 09:07:30 +0200}, + Doi = {10.1021/ct4003948}, + Eprint = {https://doi.org/10.1021/ct4003948}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3020---3025}, + Title = {A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms}, + Url = {https://doi.org/10.1021/ct4003948}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct4003948}} + +@article{Pet15, + Abstract = {Organic electronic materials remarkably illustrate the importance of the ``weak'' dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC that is compatible with the most recent variant of self-consistent charge density functional tight binding (SCC-DFTB). The emphasis is placed on improving the description of Ï€-Ï€ stacked motifs featuring sulfur-containing molecules that are known to be especially challenging for DFTB. Our scheme relies upon the use of Mulliken charges using minimal basis set that are readily available from the DFTB computations at no additional cost. The performance and efficiency of the dDMC correction are validated on examples targeting energies, geometries, and molecular dynamic trajectories. {\copyright} 2014 Wiley Periodicals, Inc.}, + Author = {Petraglia, Riccardo and Steinmann, Stephan N. and Corminboeuf, Clemence}, + Date-Added = {2019-07-10 09:05:23 +0200}, + Date-Modified = {2019-07-10 09:05:48 +0200}, + Doi = {10.1002/qua.24887}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24887}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {non covalent interactions, organic electronic materials, density functional tight binding}, + Number = {18}, + Pages = {1265--1272}, + Title = {A Fast Charge-Dependent Atom-Pairwise Dispersion Correction for DFTB3}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24887}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24887}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.24887}} + +@article{Sue19, + Author = {Suellen, Cinthia and Garcia Freitas, Renato and Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-07-10 07:39:16 +0200}, + Date-Modified = {2019-10-02 22:40:45 +0200}, + Doi = {10.1021/acs.jctc.9b00446}, + Eprint = {https://doi.org/10.1021/acs.jctc.9b00446}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4581--4590}, + Title = {Cross Comparisons Between Experiment, TD-DFT, CC, and ADC for Transition Energies}, + Url = {https://doi.org/10.1021/acs.jctc.9b00446}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00446}} + +@article{Nis15, + Author = {Nishimoto,Yoshio}, + Date-Added = {2019-07-09 17:21:55 +0200}, + Date-Modified = {2019-07-10 08:23:56 +0200}, + Doi = {10.1063/1.4929926}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094108}, + Title = {Time-Dependent Density-Functional Tight-Binding Method with the Third-Order Expansion of Electron Density}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4929926}} + +@article{Hum15, + Author = {Alexander Humeniuk and Roland Mitri\'c}, + Date-Added = {2019-07-09 16:46:16 +0200}, + Date-Modified = {2019-07-10 08:24:05 +0200}, + Doi = {10.1063/1.4931179}, + Eprint = {http://aip.scitation.org/doi/pdf/10.1063/1.4931179}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134120}, + Title = {Long-Range Correction for Tight-Binding TD-DFT}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4931179}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4931179}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.4931179}} + +@article{Kra17, + Author = {Kranz, Julian J. and Elstner, Marcus and Aradi, B\'alint and Frauenheim, Thomas and Lutsker, Vitalij and Garcia, Adriel Dominguez and Niehaus, Thomas A.}, + Date-Added = {2019-07-09 16:45:46 +0200}, + Date-Modified = {2019-07-09 16:45:56 +0200}, + Doi = {10.1021/acs.jctc.6b01243}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1737--1747}, + Title = {Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01243}} + +@article{Ara07, + Author = {Aradi, B. and Hourahine, B. and Frauenheim, T.}, + Date-Added = {2019-07-09 16:30:45 +0200}, + Date-Modified = {2019-07-09 16:31:35 +0200}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {5678--5684}, + Title = {DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method}, + Volume = {111}, + Year = {2007}} + +@article{Yan07, + Author = {Yang and Yu, Haibo and York, Darrin and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 16:27:48 +0200}, + Date-Modified = {2019-07-09 16:27:56 +0200}, + Doi = {10.1021/jp074167r}, + Journal = {J. Phys. Chem. A}, + Number = {42}, + Pages = {10861--10873}, + Title = {Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp074167r}} + +@article{Nis16, + Author = {Nishimoto, Yoshio}, + Date-Added = {2019-07-09 16:14:28 +0200}, + Date-Modified = {2019-07-09 16:17:37 +0200}, + Doi = {10.1021/acs.jpca.5b10732}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.5b10732}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 26761635}, + Number = {5}, + Pages = {771--784}, + Title = {DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces}, + Url = {http://dx.doi.org/10.1021/acs.jpca.5b10732}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.5b10732}} + +@article{Rap15, + Author = {Rapacioli, Mathias and Simon, Aude and Marshall, Charlotte C. M. and Cuny, J\'er\^ome and Kokkin, Damian and Spiegelman, Fernand and Joblin, Christine}, + Date-Added = {2019-07-09 16:13:50 +0200}, + Date-Modified = {2019-07-09 16:13:59 +0200}, + Doi = {10.1021/acs.jpca.5b09494}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {12845--12854}, + Title = {Cationic Methylene--Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b09494}} + +@article{Xu18, + Author = {Fan, Guohong and Zhu, Sheng and Xu, Hong}, + Date-Added = {2019-07-09 16:13:23 +0200}, + Date-Modified = {2019-07-09 16:13:27 +0200}, + Doi = {10.1002/qua.25514}, + Journal = {Int. J. Quantum Chem.}, + Number = {7}, + Pages = {e25514}, + Title = {Density-Functional Theory Study of the Interaction Mechanism and Optical Properties of Flavonols on the Boron Nitride Nanotubes}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.25514}} + +@article{Her07, + Author = {Heringer, D. and Niehaus, T. A. and Wanko, M. and Frauenheim, TH.}, + Date-Added = {2019-07-09 16:11:10 +0200}, + Date-Modified = {2019-07-09 16:11:41 +0200}, + Doi = {10.1002/jcc.20697}, + Journal = {J. Comput. Chem.}, + Number = {16}, + Pages = {2589--2601}, + Title = {Analytical Excited State Forces for the Time-Dependent Density-Functional Tight-Binding Method}, + Volume = {28}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.20697}} + +@article{Nis19, + Author = {Nishimoto, Yoshio}, + Date-Added = {2019-07-09 16:07:57 +0200}, + Date-Modified = {2019-07-09 16:08:06 +0200}, + Doi = {10.1021/acs.jpca.9b03713}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {5649--565}, + Title = {Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model}, + Volume = {123}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.9b03713}} + +@article{Bar13b, + Author = {Barone, Vincenzo and Carnimeo, Ivan and Scalmani, Giovanni}, + Date-Added = {2019-07-09 16:07:11 +0200}, + Date-Modified = {2019-07-09 16:07:22 +0200}, + Doi = {10.1021/ct301050x}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {2052--2071}, + Title = {Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct301050x}} + +@article{Els01, + Author = {Elstner,Marcus and Hobza,Pavel and Frauenheim,Thomas and Suhai,S\'andor and Kaxiras,Efthimios}, + Date-Added = {2019-07-09 16:06:02 +0200}, + Date-Modified = {2019-07-09 16:06:20 +0200}, + Doi = {10.1063/1.1329889}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5149--5155}, + Title = {Hydrogen Bonding and Stacking Interactions of Nucleic Acid Base Pairs: A Density-Functional-Theory Based Treatment}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1329889}} + +@article{Nie01b, + Author = {Niehaus, T. A. and Suhai, S. and Della Sala, F. and Lugli, P. and Elstner, M. and Seifert, G. and Frauenheim, Th.}, + Date-Added = {2019-07-09 16:05:25 +0200}, + Date-Modified = {2019-07-09 16:05:36 +0200}, + Doi = {10.1103/PhysRevB.63.085108}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {9}, + Pages = {085108}, + Publisher = {American Physical Society}, + Title = {Tight-Binding Approach to Time-Dependent Density-Functional Response Theory}, + Volume = {63}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.63.085108}} + +@article{Kub15, + Author = {Kubillus, Maximilian and Kuba\v{r}, Tom\'a\v{s} and Gaus, Michael and {\v R}ez\'a\v{c}, Jan and Elstner, Marcus}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-09 16:00:33 +0200}, + Doi = {10.1021/ct5009137}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {332-342}, + Title = {Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct5009137}} + +@article{Gau14b, + Author = {Gaus, Michael and Lu, Xiya and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-10 08:23:05 +0200}, + Doi = {10.1021/ct401002w}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1518--1537}, + Title = {Parameterization of DFTB3/\emph{3ob} for Sulfur and Phosphorus for Chemical and Biological Applications}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct401002w}} + +@article{Lu15, + Author = {Lu, Xiya and Gaus, Michael and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 16:00:25 +0200}, + Date-Modified = {2019-07-10 08:23:11 +0200}, + Doi = {10.1021/jp506557r}, + Journal = {J. Phys. Chem. B}, + Number = {3}, + Pages = {1062--1082}, + Title = {Parametrization of DFTB3/\emph{3ob} for Magnesium and Zinc for Chemical and Biological Applications}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp506557r}} + +@article{Gem10, + Author = {Gemming, Sibylle and Enyashin, Andrey N. and Frenzel, Johannes and Seifert, Gotthard}, + Date-Added = {2019-07-09 15:58:29 +0200}, + Date-Modified = {2019-07-09 15:59:46 +0200}, + Doi = {10.3139/146.110337}, + Journal = {Int. J. Mater. Res.}, + Number = {6}, + Pages = {758--764}, + Title = {Adsorption of Nucleotides on the Rutile (110) Surface}, + Volume = {101}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.3139/146.110337}} + +@article{Luk10, + Author = {Lukose, Binit and Kuc, Agnieszka and Frenzel, Johannes and Heine, Thomas}, + Date-Added = {2019-07-09 15:58:29 +0200}, + Date-Modified = {2019-07-09 15:58:42 +0200}, + Doi = {10.3762/bjnano.1.8}, + Journal = {Beilstein J. Nanotechnol.}, + Pages = {60--70}, + Title = {On the Reticular Construction Concept of Covalent Organic Frameworks}, + Volume = {1}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.3762/bjnano.1.8}} + +@article{Kub13b, + Author = {Kubar, Tom\'as and Bodrog, Zolt{\'a}n and Gaus, Michael and K\"ohler, Christof and Aradi, B\'alint and Frauenheim, Thomas and Elstner, Marcus}, + Date-Added = {2019-07-09 15:57:22 +0200}, + Date-Modified = {2019-07-09 15:57:35 +0200}, + Doi = {10.1021/ct4001922}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {2939--2949}, + Title = {Parametrization of the SCC-DFTB Method for Halogens}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct4001922}} + +@article{Yan08, + Author = {Yang, Yang and Yu, Haibo and York, Darrin and Elstner, Marcus and Cui, Qiang}, + Date-Added = {2019-07-09 15:55:37 +0200}, + Date-Modified = {2019-07-09 15:55:47 +0200}, + Doi = {10.1021/ct800330d}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {2067--2084}, + Title = {Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization}, + Volume = {4}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct800330d}} + +@article{Nie01, + Author = {T.A. Niehaus and M. Elstner and Th. Frauenheim and S. Suhai}, + Date-Added = {2019-07-09 15:55:15 +0200}, + Date-Modified = {2019-07-09 15:55:25 +0200}, + Doi = {http://dx.doi.org/10.1016/S0166-1280(00)00762-4}, + Journal = {J. Mol. Struct.: THEOCHEM}, + Keywords = {SCC-DFTB}, + Number = {1--3}, + Pages = {185--194}, + Title = {Application of an Approximate Density-Functional Method to Sulfur Containing Compounds}, + Volume = {541}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0166-1280(00)00762-4}} + +@article{Gau14, + Author = {Gaus, Michael and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 15:54:47 +0200}, + Date-Modified = {2019-07-09 15:54:55 +0200}, + Doi = {10.1002/wcms.1156}, + Journal = {Wiley Interdiscip. Rev.: Comput. Mol. Sci.}, + Number = {1}, + Pages = {49--61}, + Title = {Density Functional Tight Binding: Application to Organic and Biological Molecules}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1156}} + +@article{Kru05, + Author = {Kr\"uger, Thomas and Elstner, Marcus and Schiffels, Peter and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:54:06 +0200}, + Date-Modified = {2019-07-09 15:54:12 +0200}, + Doi = {10.1063/1.1871913}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114110}, + Title = {Validation of the Density-Functional Based Tight-Binding Approximation Method for the Calculation of Reaction Energies and Other Data}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1871913}} + +@article{Dol10, + Author = {Dolgonos, Grygoriy and Aradi, B\'alint and Moreira, Ney H. and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:53:36 +0200}, + Date-Modified = {2019-07-09 15:53:45 +0200}, + Doi = {10.1021/ct900422c}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {266--278}, + Title = {An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct900422c}} + +@article{Fih15, + Author = {Fihey, Arnaud and Hettich, Christian and Touzeau, J\'er\'emy and Maurel, Fran\c{c}ois and Perrier, Aur\'elie and K\"ohler, Christof and Aradi, B\'alint and Frauenheim, Thomas}, + Date-Added = {2019-07-09 15:52:57 +0200}, + Date-Modified = {2019-07-09 15:53:18 +0200}, + Doi = {10.1002/jcc.24046}, + Journal = {J. Comput. Chem.}, + Number = {27}, + Pages = {2075--2087}, + Title = {SCC-DFTB Parameters for Simulating Hybrid Gold-Thiolates Compounds}, + Volume = {36}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24046}} + +@article{Lou12, + Author = {Louren\c{c}o, Maicon P. and de Oliveira, Claudio and Oliveira, Augusto F. and Guimar\~as, Luciana and Duarte, H\'elio A.}, + Date-Added = {2019-07-09 15:52:30 +0200}, + Date-Modified = {2019-07-09 15:52:39 +0200}, + Doi = {10.1021/jp301048p}, + Journal = {J. Phys. Chem. C}, + Number = {17}, + Pages = {9405--9411}, + Title = {Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp301048p}} + +@article{Wu14, + Author = {Wu, Tien-Lin and Chou, Ho-Hsiu and Huang, Pei-Yun and Cheng, Chien-Hong and Liu, Rai-Shung}, + Date-Added = {2019-07-09 15:52:18 +0200}, + Date-Modified = {2019-07-09 15:52:18 +0200}, + Doi = {10.1021/jo402429q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402429q}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {267-274}, + Title = {3,6,9,12-Tetrasubstituted Chrysenes: Synthesis, Photophysical Properties, and Application as Blue Fluorescent OLED}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402429q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402429q}} + +@article{Sie03, + Author = {Sieck, A. and Frauenheim, Th. and Jackson, K. A.}, + Date-Added = {2019-07-09 15:50:53 +0200}, + Date-Modified = {2019-07-09 15:51:53 +0200}, + Doi = {10.1002/pssb.200301886}, + Journal = {Phys. Status Solidi B}, + Keywords = {36.40.Cg, 36.40.Qv, 61.46.+w}, + Number = {3}, + Pages = {537--548}, + Title = {Shape Transition of Medium-Sized Neutral Silicon Clusters}, + Volume = {240}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1002/pssb.200301886}} + +@article{Gau13, + Author = {Gaus, Michael and Goez, Albrecht and Elstner, Marcus}, + Date-Added = {2019-07-09 15:46:06 +0200}, + Date-Modified = {2019-07-09 15:46:17 +0200}, + Doi = {10.1021/ct300849w}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {338--354}, + Title = {Parametrization and Benchmark of DFTB3 for Organic Molecules}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300849w}} + +@article{Gau11, + Author = {Gaus, Michael and Cui, Qiang and Elstner, Marcus}, + Date-Added = {2019-07-09 15:46:06 +0200}, + Date-Modified = {2019-07-09 15:46:50 +0200}, + Doi = {10.1021/ct100684s}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {931--948}, + Title = {DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct100684s}} + +@article{Sei12, + Author = {Seifert, Gotthard and Joswig, Jan-Ole}, + Date-Added = {2019-07-09 15:43:51 +0200}, + Date-Modified = {2019-07-09 15:44:08 +0200}, + Doi = {10.1002/wcms.1094}, + Issn = {1759-0884}, + Journal = {Wiley Interdiscip. Rev.: Comput. Mol. Sci.}, + Number = {3}, + Pages = {456--465}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Density-Functional Tight Binding -- An Approximate Density-Functional Theory Method}, + Url = {http://dx.doi.org/10.1002/wcms.1094}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1094}} + +@article{Por95, + Author = {Porezag, D. and Frauenheim, Th. and K\"ohler, Th. and Seifert, G. and Kaschner, R.}, + Date-Added = {2019-07-09 15:38:54 +0200}, + Date-Modified = {2019-07-09 15:39:58 +0200}, + Doi = {10.1103/PhysRevB.51.12947}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Numpages = {0}, + Pages = {12947--12957}, + Title = {Construction of Tight-Binding-Like Potentials on the Basis of Density-Functional Theory: Application to Carbon}, + Volume = {51}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.51.12947}} + +@article{Sei96, + Author = {Seifert, G. and Porezag, D. and Frauenheim, Th.}, + Date-Added = {2019-07-09 15:38:54 +0200}, + Date-Modified = {2019-07-09 15:39:29 +0200}, + Doi = {10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {185--192}, + Title = {Calculations of Molecules, Clusters, and Solids with a Simplified LCAO-DFT-LDA Scheme}, + Volume = {58}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1996)58:2%3C185::AID-QUA7%3E3.0.CO;2-U}} + +@article{Oli05, + Author = {Oliva, Josep M. and Azenha, M. Emilia D. G. and Burrows, Hugh D. and Coimbra, Rita and Seixas de Melo, J. Serxio and Canle L., Mois{\'e}s and Fern{\'a}ndez, M. Isabel and Santaballa, J. Arturo and Serrano-Andr{\'e}s, Luis}, + Date-Added = {2019-06-15 18:22:02 +0200}, + Date-Modified = {2019-06-15 18:22:02 +0200}, + Doi = {10.1002/cphc.200400349}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200400349}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, fluorescence, herbicides, luminescence, triazines}, + Number = {2}, + Pages = {306--314}, + Title = {On the Low-Lying Excited States of sym-Triazine-Based Herbicides}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200400349}, + Volume = {6}, + Year = {2005}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200400349}, + Bdsk-Url-2 = {https://doi.org/10.1002/cphc.200400349}} + +@article{Sha19, + Author = {Sharma, Prachi and Bernales, Varinia and Truhlar, Donald G. and Gagliardi, Laura}, + Date-Added = {2019-06-14 15:27:22 +0200}, + Date-Modified = {2019-11-07 11:31:26 +0100}, + Doi = {10.1021/acs.jpclett.8b03277}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b03277}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {75--81}, + Title = {Valence $\pi\pi^\star$ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory}, + Url = {https://doi.org/10.1021/acs.jpclett.8b03277}, + Volume = {10}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b03277}} + +@article{Wor96, + Author = {Worth,G. A. and Meyer,H.â€D. and Cederbaum,L. S.}, + Date-Added = {2019-06-14 14:49:24 +0200}, + Date-Modified = {2019-06-14 14:49:36 +0200}, + Doi = {10.1063/1.472327}, + Eprint = {https://doi.org/10.1063/1.472327}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4412--4426}, + Title = {The effect of a model environment on the S2 absorption spectrum of pyrazine: A wave packet study treating all 24 vibrational modes}, + Url = {https://doi.org/10.1063/1.472327}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472327}} + +@article{Woy10, + Abstract = {The description of Rydberg states by the complete active space self-consistent field (CASSCF) electronic structure method is known to be a difficult topic. In particular, two problems are frequently encountered: (a) the simultaneous presence of valence and Rydberg excited states in the same energy region can potentially lead to artificial valence--Rydberg mixing in the electronic wave functions. (b) Rydberg states have a tendency to be difficult to converge. We have implemented an approach for the consistent description of both valence and Rydberg excited states within the CASSCF electronic structure model. By employing the multiconfigurational second- and third-order perturbation theory (CASPT2/3) methods based on CASSCF reference wave functions, the procedure is verified by comparison with spectroscopic results for the example molecule pyrazine. Vertical excitation energies and other properties have been calculated for various electronic states. Basis sets and active spaces were selected to provide accurate results. Two combinations of aug-cc-pVTZ level basis sets complemented by Rydberg functions have been employed to calculate estimates for the properties of 19 singlet excited states of pyrazine. While many of the assignments made in previous studies could be confirmed, there are also several new aspects emerging from the present investigation.}, + Author = {Woywod, Clemens and Papp, Attila and Hal{\'a}sz, G{\'a}bor J. and Vib{\'o}k, {\'A}gnes}, + Date-Added = {2019-06-14 14:38:04 +0200}, + Date-Modified = {2019-11-07 11:31:51 +0100}, + Day = {01}, + Doi = {10.1007/s00214-009-0678-x}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Mar}, + Number = {3}, + Pages = {521--533}, + Title = {Theoretical Investigation of the Electronic Spectrum of Pyrazine}, + Url = {https://doi.org/10.1007/s00214-009-0678-x}, + Volume = {125}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-009-0678-x}} + +@article{Shi13c, + Abstract = {We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al.{,} J. Chem. Phys.{,} 2011{,} 135{,} 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine{,} while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing point of two reference potential energy surfaces. The XMS-CASPT2 method is based on the extended multi-configuration quasi-degenerate perturbation theory proposed earlier by Granovsky [J. Chem. Phys.{,} 2011{,} 134{,} 214113]. We show that the conical intersection at the XMS-CASPT2 level can be described without artifacts if the entire method is invariant with respect to any unitary rotations of the reference functions. The photoabsorption spectra of the 11B3u and 11B2u states of pyrazine are simulated{,} based on a vibronic-coupling model Hamiltonian. The XMS-CASPT2 spectrum of the 11B3u band is found to be comparable to the one computed by a more expensive multireference configuration interaction (MRCI) method{,} while the XMS-CASPT2 simulation of the 11B2u band is slightly inferior to the MRCI one.}, + Author = {Shiozaki, Toru and Woywod, Clemens and Werner, Hans-Joachim}, + Date-Added = {2019-06-14 14:30:46 +0200}, + Date-Modified = {2019-06-14 14:32:48 +0200}, + Doi = {10.1039/C2CP43381H}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {262--269}, + Publisher = {The Royal Society of Chemistry}, + Title = {Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method}, + Url = {http://dx.doi.org/10.1039/C2CP43381H}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP43381H}} + +@article{Nak80, + Author = {Nakashima,Nobuaki and Inoue,Haruo and Sumitani,Minoru and Yoshihara,Keitaro}, + Date-Added = {2019-06-14 11:25:50 +0200}, + Date-Modified = {2019-11-07 19:47:08 +0100}, + Doi = {10.1063/1.440131}, + Eprint = {https://doi.org/10.1063/1.440131}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5976--5980}, + Title = {Laser Flash Photolysis of Benzene. iii. $S_n \leftarrow S_1$ Absorption of Gaseous Benzene}, + Url = {https://doi.org/10.1063/1.440131}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.440131}} + +@article{Doe69, + Author = {Doering,John P.}, + Date-Added = {2019-06-14 11:14:18 +0200}, + Date-Modified = {2019-06-14 11:14:33 +0200}, + Doi = {10.1063/1.1672424}, + Eprint = {https://doi.org/10.1063/1.1672424}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {2866--2870}, + Title = {Lowâ€Energy Electronâ€Impact Study of the First, Second, and Third Triplet States of Benzene}, + Url = {https://doi.org/10.1063/1.1672424}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1672424}} + +@article{Hal02, + Author = {Hald,Kasper and J{\o}rgensen,Poul and Christiansen,Ove and Koch,Henrik}, + Date-Added = {2019-06-14 11:11:24 +0200}, + Date-Modified = {2019-10-03 13:43:04 +0200}, + Doi = {10.1063/1.1457431}, + Eprint = {https://doi.org/10.1063/1.1457431}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {5963--5970}, + Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections}, + Url = {https://doi.org/10.1063/1.1457431}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}} + +@article{Chr96c, + Author = {Christiansen,Ove and Koch,Henrik and Halkier,Asger and Jorgensen,Poul and Helgaker,Trygve and S{\'a}nchez de Mer{\'a}s,Alfredo}, + Date-Added = {2019-06-14 11:10:25 +0200}, + Date-Modified = {2019-10-14 14:59:24 +0200}, + Doi = {10.1063/1.471985}, + Eprint = {https://doi.org/10.1063/1.471985}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {6921--6939}, + Title = {LargeSscale Calculations of Excitation Energies in Coupled Cluster Theory: The Singlet Excited States of Benzene}, + Url = {https://doi.org/10.1063/1.471985}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471985}} + +@article{Mai14, + Author = {Mai,Sebastian and M{\"u}ller,Thomas and Plasser,Felix and Marquetand,Philipp and Lischka,Hans and Gonz{\'a}lez,Leticia}, + Date-Added = {2019-06-14 10:53:26 +0200}, + Date-Modified = {2019-08-19 14:01:35 +0200}, + Doi = {10.1063/1.4892060}, + Eprint = {https://doi.org/10.1063/1.4892060}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074105}, + Title = {Perturbational Treatment of Spin-Orbit Coupling for Generally Applicable High-Level Multi-Reference Methods}, + Url = {https://doi.org/10.1063/1.4892060}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4892060}} + +@article{Wal92, + Abstract = {The results of large-scale ab initio CI calculations on the electronic states of 1,3,5-triazine, using a multi-reference multi-root CI (MRD-CI) method are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. Vertical transition energies are computed to within 0.6 eV for all and 0.3 eV for most of the low-lying electronic states. The computations are extended to cationic states and to the evaluation of ground state molecular electronic properties of the molecule.}, + Author = {Isobel C. Walker and Michael H. Palmer and Charles C. Ballard}, + Date-Added = {2019-06-14 10:42:01 +0200}, + Date-Modified = {2019-11-07 11:35:52 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(92)80023-O}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {61--75}, + Title = {The Electronic States of the Azines. VI. 1,3,5-Triazine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049280023O}, + Volume = {167}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049280023O}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(92)80023-O}} + +@article{Noo99, + Abstract = {The recently developed similarity transformed equation-of-motion coupled-cluster method (STEOM-CC) is applied to calculate the vertical excitation spectra and various 0-0 transitions of selected azabenzenes. The primary purpose of these studies is to gain further experience with the STEOM-CCSD approach, and to gauge its accuracy. It is shown that the accuracy of the method exceeds the accuracy of EOM-CCSD, and that results for valence excited states are often close to EOM-CCSD(T̃). A number of low lying 0-0 transitions are determined in pyridine and the diazines. The geometries and vibrational frequencies of excited states are determined at the CI singles level, while final electronic energies are calculated through single point STEOM-CCSD. The manifold of excited states, ionized and electron attached states are analyzed as the geometries are distorted from the ground state equilibrium structures.}, + Author = {Marcel Nooijen}, + Date-Added = {2019-06-14 10:32:07 +0200}, + Date-Modified = {2019-11-07 11:31:05 +0100}, + Doi = {https://doi.org/10.1016/S1386-1425(98)00261-3}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Equation of motion, Coupled-cluster, Azabenzenes}, + Number = {3}, + Pages = {539--559}, + Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142598002613}, + Volume = {55}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142598002613}, + Bdsk-Url-2 = {https://doi.org/10.1016/S1386-1425(98)00261-3}} + +@article{Bol84, + Abstract = {Absolute extinction coefficient and oscillator strength of pyridine, pyrimidine, pyrazine, and s-triazine were recorded with moderate resolution in the region of 3.5--9.5 eV. Analogous to 1A1g → 1B2u, 1B1u, 1E1u Ï€ → π∗ transitions of benzene, several n → π∗ and Rydberg transitions are presented and discussed.}, + Author = {A. Bolovinos and P. Tsekeris and J. Philis and E. Pantos and G. Andritsopoulos}, + Date-Added = {2019-06-14 10:28:21 +0200}, + Date-Modified = {2019-11-07 11:32:07 +0100}, + Doi = {https://doi.org/10.1016/0022-2852(84)90051-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {240--256}, + Title = {Absolute Vacuum Ultraviolet Absorption Spectra of Some Gaseous Azabenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284900511}, + Volume = {103}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284900511}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90051-1}} + +@article{Lis18, + Author = {Lischka, Hans and Nachtigallov{\'a}, Dana and Aquino, Ad{\'e}lia J. A. and Szalay, P{\'e}ter G. and Plasser, Felix and Machado, Francisco B. C. and Barbatti, Mario}, + Date-Added = {2019-05-08 07:18:51 +0200}, + Date-Modified = {2019-05-08 07:21:05 +0200}, + Doi = {10.1021/acs.chemrev.8b00244}, + Eprint = {https://doi.org/10.1021/acs.chemrev.8b00244}, + Journal = {Chem. Rev.}, + Number = {15}, + Pages = {7293--7361}, + Title = {Multireference Approaches for Excited States of Molecules}, + Url = {https://doi.org/10.1021/acs.chemrev.8b00244}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00244}} + +@article{Gho18, + Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.}, + Date-Added = {2019-05-08 07:17:25 +0200}, + Date-Modified = {2019-05-08 07:17:38 +0200}, + Doi = {10.1021/acs.chemrev.8b00193}, + Eprint = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Journal = {Chem. Rev.}, + Number = {15}, + Pages = {7249--7292}, + Title = {Combining Wave Function Methods with Density Functional Theory for Excited States}, + Url = {https://doi.org/10.1021/acs.chemrev.8b00193}, + Volume = {118}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}} + +@article{Loo19c, + Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis}, + Date-Added = {2019-05-06 16:05:24 +0200}, + Date-Modified = {2019-05-06 16:05:40 +0200}, + Doi = {10.1021/acs.jctc.8b01205}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b01205}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1939--1956}, + Title = {Reference Energies for Double Excitations}, + Url = {https://doi.org/10.1021/acs.jctc.8b01205}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}} + +@article{Gui19, + Author = {Guido, Ciro A. and Caprasecca, Stefano}, + Date-Added = {2019-05-02 12:57:55 +0200}, + Date-Modified = {2019-05-02 12:58:27 +0200}, + Doi = {10.1002/qua.25711}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.25711}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited states, linear response, polarizable continuum model, polarizable molecular mechanics, state specific}, + Number = {1}, + Pages = {e25711}, + Title = {On the Description of the Environment Polarization Response to Electronic Transitions}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25711}, + Volume = {119}, + Year = {2019}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25711}, + Bdsk-Url-2 = {https://doi.org/10.1002/qua.25711}} + +@article{Kla93, + Abstract = {Starting from the screening in conductors{,} an algorithm for the accurate calculation of dielectric screening effects in solvents is presented{,} which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.}, + Author = {Klamt, A. and Sch{\"u}{\"u}rmann, G.}, + Date-Added = {2019-05-02 11:33:10 +0200}, + Date-Modified = {2019-05-02 11:33:50 +0200}, + Doi = {10.1039/P29930000799}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 2}, + Pages = {799--805}, + Publisher = {The Royal Society of Chemistry}, + Title = {COSMO: a new Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient}, + Url = {http://dx.doi.org/10.1039/P29930000799}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P29930000799}} + +@article{Loo19b, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-04-02 10:03:00 +0200}, + Date-Modified = {2019-11-07 11:28:26 +0100}, + Journal = {ChemPhotoChem}, + Pages = {684--696}, + Title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review}, + Volume = {3}, + Year = {2019}} + +@article{Lou18, + Author = {Louant, Orian and Champagne, Beno{\^\i}t and Li{\'e}geois, Vincent}, + Date-Added = {2019-03-28 18:24:48 +0100}, + Date-Modified = {2019-05-08 07:22:55 +0200}, + Doi = {10.1021/acs.jpca.7b10881}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b10881}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {972--984}, + Title = {Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study}, + Url = {https://doi.org/10.1021/acs.jpca.7b10881}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b10881}} + +@article{Gra19, + Author = {Grabarek, Dawid and Andruni{\'o}w, Tadeusz}, + Date-Added = {2019-03-28 18:15:47 +0100}, + Date-Modified = {2019-03-28 18:15:58 +0100}, + Doi = {10.1021/acs.jctc.8b00769}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00769}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {490--508}, + Title = {Assessment of Functionals for TDDFT Calculations of One- and Two-Photon Absorption Properties of Neutral and Anionic Fluorescent Proteins Chromophores}, + Url = {https://doi.org/10.1021/acs.jctc.8b00769}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00769}} + +@article{Ach18, + Author = {Acharya, Atanu and Chaudhuri, Subhajyoti and Batista, Victor S.}, + Date-Added = {2019-03-28 18:11:12 +0100}, + Date-Modified = {2019-06-22 11:38:07 +0200}, + Doi = {10.1021/acs.jctc.7b01101}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b01101}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {867--876}, + Title = {Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD}, + Url = {https://doi.org/10.1021/acs.jctc.7b01101}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01101}} + +@article{Sav17, + Author = {Savarese, Marika and Raucci, Umberto and Fukuda, Ryoichi and Adamo, Carlo and Ehara, Masahiro and Rega, Nadia and Ciofini, Ilaria}, + Date-Added = {2019-03-28 17:15:44 +0100}, + Date-Modified = {2019-06-22 11:38:54 +0200}, + Doi = {10.1002/jcc.24780}, + Journal = {J. Comput. Chem.}, + Keywords = {excited state proton transfer, functional performance, excited state polarity, TD-DFT}, + Number = {14}, + Pages = {1084--1092}, + Title = {Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surfaces: An Excited State Proton Transfer Reaction as Case Study}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24780}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24780}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.24780}} + +@article{Bee18, + Author = {Beerepoot, Maarten T. P. and Alam, Md. Mehboob and Bednarska, Joanna and Bartkowiak, Wojciech and Ruud, Kenneth and Zale{\'s}ny, Robert}, + Date-Added = {2019-03-28 17:10:50 +0100}, + Date-Modified = {2019-05-08 07:22:42 +0200}, + Doi = {10.1021/acs.jctc.8b00245}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00245}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3677--3685}, + Title = {Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths}, + Url = {https://doi.org/10.1021/acs.jctc.8b00245}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00245}} + +@article{Bed17, + Author = {Bednarska, Joanna and Zale{\'s}ny, Robert and Bartkowiak, Wojciech and O{\'s}mia{\l}owski, Borys and Medved', Miroslav and Jacquemin, Denis}, + Date-Added = {2019-03-28 17:09:30 +0100}, + Date-Modified = {2019-05-08 07:22:28 +0200}, + Doi = {10.1021/acs.jctc.7b00469}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00469}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4347--4356}, + Title = {Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples}, + Url = {https://doi.org/10.1021/acs.jctc.7b00469}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00469}} + +@article{Jac16d, + Author = {Jacquemin, Denis}, + Date-Added = {2019-03-28 17:04:18 +0100}, + Date-Modified = {2019-06-22 11:37:47 +0200}, + Doi = {10.1021/acs.jctc.6b00498}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00498}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3993--4003}, + Title = {Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2}, + Url = {https://doi.org/10.1021/acs.jctc.6b00498}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00498}} + +@article{Ser02, + Author = {Serrano-Andr{\'e}s,Luis and Pou-Am{\'e}rigo,Rosendo and F{\"u}lscher,Markus P. and Borin,Antonio Carlos}, + Date-Added = {2019-03-14 14:01:45 +0100}, + Date-Modified = {2019-11-07 11:29:50 +0100}, + Doi = {10.1063/1.1482706}, + Eprint = {https://doi.org/10.1063/1.1482706}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1649--1659}, + Title = {Electronic Excited States of Conjugated Cyclic Ketones and Thioketones: A Theoretical Study}, + Url = {https://doi.org/10.1063/1.1482706}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1482706}} + +@article{Ser96b, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P. and Roos, Bj{\"o}rn O. and Merch{\'a}n, Manuela}, + Date-Added = {2019-03-07 08:08:05 +0100}, + Date-Modified = {2019-03-07 08:08:16 +0100}, + Doi = {10.1021/jp952809h}, + Eprint = {https://doi.org/10.1021/jp952809h}, + Journal = {J. Phys. Chem.}, + Number = {16}, + Pages = {6484--6491}, + Title = {Theoretical Study of the Electronic Spectrum of Imidazole}, + Url = {https://doi.org/10.1021/jp952809h}, + Volume = {100}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp952809h}} + +@article{Bre17, + Author = {Br\'emond, Eric and Savarese, Marika and Perez-Jimenez, Angel Jose and Sancho-Garcia, Juan Carlos and Adamo, Carlo}, + Date-Added = {2019-03-04 20:14:37 +0100}, + Date-Modified = {2019-03-05 08:54:38 +0100}, + Doi = {10.1021/acs.jctc.7b00627}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00627}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5539--5551}, + Title = {Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases}, + Url = {https://doi.org/10.1021/acs.jctc.7b00627}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00627}} + +@article{Cas00, + Author = {Casida, Mark E. and Salahub, Dennis R.}, + Date-Added = {2019-03-04 10:46:43 +0100}, + Date-Modified = {2019-03-04 10:46:49 +0100}, + Doi = {10.1063/1.1319649}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {20}, + Pages = {8918-8935}, + Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials}, + Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}} + +@article{Lev06b, + Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'inez, Todd J.}, + Date-Added = {2019-03-04 09:20:32 +0100}, + Date-Modified = {2019-03-04 09:20:40 +0100}, + Doi = {10.1080/00268970500417762}, + Issn = {0026-8976, 1362-3028}, + Journal = {Mol. Phys.}, + Language = {en}, + Month = mar, + Number = {5-7}, + Pages = {1039-1051}, + Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}} + +@article{Ell11, + Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.}, + Date-Added = {2019-03-04 09:20:10 +0100}, + Date-Modified = {2019-03-04 09:20:25 +0100}, + Doi = {10.1016/j.chemphys.2011.03.020}, + File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {1}, + Pages = {110-119}, + Title = {Perspectives on Double-Excitations in {{TDDFT}}}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Toz98, + Author = {Tozer, David J. and Handy, Nicholas C.}, + Date-Added = {2019-03-04 09:18:24 +0100}, + Date-Modified = {2019-03-04 09:18:30 +0100}, + Doi = {10.1063/1.477711}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = dec, + Number = {23}, + Pages = {10180-10189}, + Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues}, + Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities}, + Volume = {109}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}} + +@article{Sob03, + Author = {Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2019-03-04 09:16:56 +0100}, + Date-Modified = {2019-03-04 09:17:01 +0100}, + Doi = {10.1016/S0301-0104(03)00388-4}, + Issn = {03010104}, + Journal = {Chem. Phys.}, + Language = {en}, + Month = oct, + Number = {1}, + Pages = {73-83}, + Title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer}, + Volume = {294}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}} + +@article{Loo19a, + Author = {Loos, Pierre-Francois and Jacquemin, Denis}, + Date-Added = {2019-02-28 14:41:12 +0100}, + Date-Modified = {2019-05-08 07:23:16 +0200}, + Doi = {10.1021/acs.jctc.8b01103}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2481--2491}, + Title = {Chemically Accurate 0-0 Energies with not-so-Accurate Excited State Geometries}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}} + +@article{Aza18, + Author = {Azarias, Clo{\'e} and Ponce-Vargas, Miguel and Navizet, Isabelle and Fleurat-Lessard, Paul and Romieu, Anthony and Le Guennic, Boris and Richard, Jean-Alexandre and Jacquemin, Denis}, + Date-Added = {2019-02-27 20:49:17 +0100}, + Date-Modified = {2019-02-27 20:49:17 +0100}, + Doi = {10.1039/C8CP01587B}, + Issue = {17}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {12120-12128}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools}, + Url = {http://dx.doi.org/10.1039/C8CP01587B}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP01587B}} + +@article{Bar14e, + Author = {Barton,Dennis and K{\"o}nig,Carolin and Neugebauer,Johannes}, + Date-Added = {2019-02-27 20:43:19 +0100}, + Date-Modified = {2019-02-27 20:43:30 +0100}, + Doi = {10.1063/1.4898665}, + Eprint = {https://doi.org/10.1063/1.4898665}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164115}, + Title = {Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations}, + Url = {https://doi.org/10.1063/1.4898665}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4898665}} + +@article{Kam11, + Author = {Kamarchik, Eugene and Krylov, Anna I.}, + Date-Added = {2019-02-27 20:33:17 +0100}, + Date-Modified = {2019-02-27 20:33:32 +0100}, + Doi = {10.1021/jz101616g}, + Eprint = {https://doi.org/10.1021/jz101616g}, + Journal = {J. Phys. Chem. Lett.}, + Number = {5}, + Pages = {488--492}, + Title = {Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein}, + Url = {https://doi.org/10.1021/jz101616g}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/jz101616g}} + +@article{Ovc14, + Author = {Ovchinnikov, Vasily A. and Sundholm, Dage}, + Date-Added = {2019-02-27 16:25:21 +0100}, + Date-Modified = {2019-02-27 16:25:21 +0100}, + Doi = {10.1039/C3CP55080J}, + Issue = {15}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6931-6941}, + Publisher = {The Royal Society of Chemistry}, + Title = {Coupled-cluster and density functional theory studies of the electronic 0--0 transitions of the DNA bases}, + Url = {http://dx.doi.org/10.1039/C3CP55080J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP55080J}} + +@article{Fuj92, + Author = {Fujita, Keiko and Fujiwara, Takashige and Matsunaga, Kentaro and Ono, Fuminobu and Nakajima, Atsushi and Watanabe, Hironao and Koguchi, Tomohisa and Suzuka, Isamu and Matsuzawa, Hidenori and}, + Date-Added = {2019-02-21 15:47:02 +0100}, + Date-Modified = {2019-02-21 15:47:15 +0100}, + Doi = {10.1021/j100205a023}, + Eprint = {https://doi.org/10.1021/j100205a023}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10693--10697}, + Title = {Electronic spectra of p-dicyanobenzene (p-DCNB), p-DCNB-H2O complex, and p-DCNB dimer in a supersonic jet}, + Url = {https://doi.org/10.1021/j100205a023}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100205a023}} + +@article{Hol15, + Abstract = {The photoabsorption spectra of C4H4O and C4D4O have been measured between ∼5.5 and 17.7eV using a synchrotron radiation-based Fourier transform spectrometer. In addition to several broad bands due to transitions into valence states, the spectra exhibit numerous sharp bands associated with Rydberg states belonging to series converging onto the X̃2A2 or the {\~A}2B1 state limits. Vertical excitation energies and oscillator strengths have been computed using the second- and third-order algebraic-diagrammic construction polarisation propagator methods (ADC(2) and ADC(3)), and the equation-of-motion coupled-cluster method at the level of singles and doubles model (EOM-CCSD). Adiabatic excitation energies have been estimated using previously computed corrections. The theoretical predictions have allowed assignments to be proposed for the Rydberg series observed in the present single-photon absorption spectra and for some additional series, mainly of A2 symmetry, reported in previous multiphoton excitation studies. The assignments of some of the Rydberg series converging onto the {\~A}2B1 state limit have been revised and, guided by our calculations, the principal series is ascribed to the 2b1→nda2 1B2 and 2b1→ndb1 1A1 transitions. f-type Rydberg series, previously observed only in the multiphoton absorption spectrum of furan, have been observed and assigned. Such f-type series, converging onto either the X̃2A2 or the {\~A}2B1 state thresholds, contribute significantly to the single-photon absorption spectrum. Many of the absorption bands associated with Rydberg states display vibrational progressions which resemble those in the corresponding photoelectron band. It appears that some of the structure associated with the 1a2→3pb2 1B1 and 1a2→3pb1 1B2 transitions involves excitation of non-totally symmetric vibrational modes.}, + Author = {D.M.P. Holland and E.A. Seddon and A.B. Trofimov and E.V. Gromov and M. Wormit and A. Dreuw and T. Korona and N. de Oliveira and L.E. Archer and D. Joyeux}, + Date-Added = {2019-02-19 21:41:26 +0100}, + Date-Modified = {2019-10-02 22:48:02 +0200}, + Doi = {https://doi.org/10.1016/j.jms.2015.03.002}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Photoabsorption, Synchrotron radiation, Rydberg states, Ab initio excitation energies, Vibrational progressions}, + Pages = {184--195}, + Title = {A Study of the Excited Electronic States of Normal and Fully Deuterated Furan by Photoabsorption Spectroscopy and High-Level ab initio Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285215000533}, + Volume = {315}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285215000533}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2015.03.002}} + +@article{Rhe09, + Author = {Rhee, Young Min and Casanova, David and Head-Gordon, Martin}, + Date-Added = {2019-02-19 19:58:00 +0100}, + Date-Modified = {2019-03-05 08:53:08 +0100}, + Doi = {10.1021/jp903659u}, + Eprint = {https://doi.org/10.1021/jp903659u}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {10564--10576}, + Title = {Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene}, + Url = {https://doi.org/10.1021/jp903659u}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp903659u}} + +@article{Ang01, + Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.}, + Date-Added = {2019-02-18 17:41:24 +0100}, + Date-Modified = {2019-02-18 17:41:32 +0100}, + Doi = {10.1063/1.1361246}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = jun, + Number = {23}, + Pages = {10252--10264}, + Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}} + +@inbook{Roo96, + Author = {Roos, B. O. and Andersson, K. and Fulscher, M. P. and Malmqvist, P.-A. and {Serrano-Andr\'es}, L.}, + Date-Added = {2019-02-18 11:03:35 +0100}, + Date-Modified = {2019-08-19 13:16:34 +0200}, + Editor = {I. Prigogine and S. A. Rice}, + Pages = {219--331}, + Publisher = {Wiley, New York}, + Title = {Adv. Chem. Phys.}, + Volume = {XCIII}, + Year = {1996}} + +@article{Oku86, + Author = {Okuyama, Katsuhiko and Kakinuma, Takeo and Fujii, Masaaki and Mikami, Naohiko and Ito, Mitsuo}, + Date-Added = {2019-02-11 15:36:12 +0100}, + Date-Modified = {2019-02-11 15:36:24 +0100}, + Doi = {10.1021/j100408a025}, + Eprint = {https://doi.org/10.1021/j100408a025}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {3948--3952}, + Title = {Electronic spectra of 1,2,4,5-tetrafluorobenzene in a supersonic jet: butterfly tunneling in the excited state}, + Url = {https://doi.org/10.1021/j100408a025}, + Volume = {90}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100408a025}} + +@article{Fuj02, + Author = {Fujita, Keiko and Fujiwara, Takashige and Matsunaga, Kentaro and Ono, Fuminobu and Nakajima, Atsushi and Watanabe, Hironao and Koguchi, Tomohisa and Suzuka, Isamu and Matsuzawa, Hidenori and}, + Date-Added = {2019-02-11 15:16:58 +0100}, + Date-Modified = {2019-02-11 15:17:17 +0100}, + Doi = {10.1021/j100205a023}, + Eprint = {https://doi.org/10.1021/j100205a023}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10693--10697}, + Title = {Electronic spectra of p-dicyanobenzene (p-DCNB), p-DCNB-H2O complex, and p-DCNB dimer in a supersonic jet}, + Url = {https://doi.org/10.1021/j100205a023}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100205a023}} + +@article{Meh15, + Author = {Mehta-Hurt, Deepali N. and Korn, Joseph A. and Gutberlet, Anna K. and Zwier, Timothy S.}, + Date-Added = {2019-02-11 15:12:37 +0100}, + Date-Modified = {2019-02-11 15:12:54 +0100}, + Doi = {10.1021/acs.jpca.5b00099}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b00099}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25699407}, + Number = {12}, + Pages = {2863--2877}, + Title = {Vibronic Spectroscopy of a Nitrile/Isonitrile Isoelectronic Pair: para-Diisocyanobenzene and para-Isocyanobenzonitrile}, + Url = {https://doi.org/10.1021/acs.jpca.5b00099}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b00099}} + +@article{Ste03, + Author = {Stearns, Jaime A. and Zwier, Timothy S.}, + Date-Added = {2019-02-11 13:47:02 +0100}, + Date-Modified = {2019-02-11 13:47:14 +0100}, + Doi = {10.1021/jp035168w}, + Eprint = {https://doi.org/10.1021/jp035168w}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10717--10724}, + Title = {Infrared and Ultraviolet Spectroscopy of Jet-Cooled ortho-, meta-, and para-Diethynylbenzene}, + Url = {https://doi.org/10.1021/jp035168w}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp035168w}} + +@article{Hum93, + Author = {Humphrey,Susan J. and Pratt,David W.}, + Date-Added = {2019-02-11 13:25:37 +0100}, + Date-Modified = {2019-02-11 13:26:46 +0100}, + Doi = {10.1063/1.466008}, + Eprint = {https://doi.org/10.1063/1.466008}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {5078--5086}, + Title = {High Resolution $S_1 \leftarrow S_0$ Fluorescence Excitation Spectra of Hydroquinone. Distinguishing the \emph{cis} and \emph{trans} Rotamers by their Nuclear Spin Statistical Weights}, + Url = {https://doi.org/10.1063/1.466008}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.466008}} + +@article{Li07b, + Author = {Li, Yongjian and Wan, Jian and Xu, Xin}, + Date-Added = {2019-01-28 16:20:23 +0100}, + Date-Modified = {2019-01-28 16:21:25 +0100}, + Doi = {10.1002/jcc.20555}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20555}, + Journal = {J. Comput. Chem.}, + Keywords = {SAC-CI, excited states, benzene, pyrimidine, pyrazine}, + Number = {10}, + Pages = {1658--1667}, + Title = {Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster---Configuration interaction method}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20555}, + Volume = {28}, + Year = {2007}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20555}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.20555}} + +@article{Sin96, + Author = {Sinclair,Wayne E. and Pratt,David W.}, + Date-Added = {2019-01-18 16:46:04 +0100}, + Date-Modified = {2019-01-18 16:46:18 +0100}, + Doi = {10.1063/1.472710}, + Eprint = {https://doi.org/10.1063/1.472710}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {7942--7956}, + Title = {Structure and vibrational dynamics of aniline and aniline--Ar from high resolution electronic spectroscopy in the gas phase}, + Url = {https://doi.org/10.1063/1.472710}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472710}} + +@article{Ohm88, + Author = {Ohmori, Nobuaki and Suzuki, Toshinori and Ito, Mitsuo}, + Date-Added = {2019-01-15 14:30:12 +0100}, + Date-Modified = {2019-01-15 14:30:30 +0100}, + Doi = {10.1021/j100316a019}, + Eprint = {https://doi.org/10.1021/j100316a019}, + Journal = {J. Phys. Chem.}, + Number = {5}, + Pages = {1086--1093}, + Title = {Why does intersystem crossing occur in isolated molecules of benzaldehyde, acetophenone, and benzophenone?}, + Url = {https://doi.org/10.1021/j100316a019}, + Volume = {92}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100316a019}} + +@article{McD91b, + Author = {McDiarmid, Ruth and Sabljic, A.}, + Date-Added = {2019-01-05 12:45:46 +0100}, + Date-Modified = {2019-10-02 18:07:03 +0200}, + Doi = {10.1021/j100170a014}, + Eprint = {https://doi.org/10.1021/j100170a014}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {6455--6462}, + Title = {Analysis of the Absorption Spectrum of the 195-nm Region of Cyclopentadiene}, + Url = {https://doi.org/10.1021/j100170a014}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100170a014}} + +@article{Sab92, + Author = {Sabljic, A. and McDiarmid, Ruth and Gedanken, Aharon}, + Date-Added = {2019-01-05 12:37:01 +0100}, + Date-Modified = {2019-01-05 12:37:48 +0100}, + Doi = {10.1021/j100185a011}, + Eprint = {https://doi.org/10.1021/j100185a011}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {2442--2448}, + Title = {A Two-Photon Resonant Multiphoton Ionization Study of the 3p-Rydberg $\leftarrow \tilde{X}$ Transitions of Cyclopentadiene}, + Url = {https://doi.org/10.1021/j100185a011}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100185a011}} + +@article{McD85, + Author = {McDiarmid,R. and Sablji{\'c},A. and Doering,J. P.}, + Date-Added = {2019-01-05 12:19:07 +0100}, + Date-Modified = {2019-10-02 22:44:36 +0200}, + Doi = {10.1063/1.449304}, + Eprint = {https://doi.org/10.1063/1.449304}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2147--2152}, + Title = {Valence Transitions in 1,3-Cyclopentadiene, 1,3-Cyclohexadiene, and 1,3-Cycloheptadiene}, + Url = {https://doi.org/10.1063/1.449304}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}} + +@article{Fru79, + Author = {Frueholz,Robert P. and Flicker,Wayne M. and Mosher,Oren A. and Kuppermann,Aron}, + Date-Added = {2019-01-05 12:07:09 +0100}, + Date-Modified = {2019-10-02 22:44:17 +0200}, + Doi = {10.1063/1.437626}, + Eprint = {https://doi.org/10.1063/1.437626}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {2003--2013}, + Title = {Electronic Spectroscopy of 1,3-Cyclopentadiene, 1,3-Cyclohexadiene and 1,3-Cycloheptadiene by Electron Impact}, + Url = {https://doi.org/10.1063/1.437626}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.437626}} + +@article{Joh79, + Author = {Johnson,Kenneth E. and Johnston, David B. and Lipsky, Sanford}, + Date-Added = {2019-01-05 11:31:07 +0100}, + Date-Modified = {2019-01-05 11:31:47 +0100}, + Doi = {10.1063/1.437935}, + Eprint = {https://doi.org/10.1063/1.437935}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3844--3858}, + Title = {The Electron Impact Spectra of Some Monoâ€Olefinic Hydrocarbons}, + Url = {https://doi.org/10.1063/1.437935}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.437935}} + +@article{Pal87, + Abstract = {VUV (6.2--9 eV) and electron scattering spectra (1--9 eV) have been recorded for 2-methylpropene (isobutene). Also, electronic states of the molecule, including the ground state and cationic states, have been investigated using ab initio multi-reference configuration interaction calculations. Some Koopmans-type in the UV photoelectron spectrum are reassigned and a number of shake-up states computed. In the electronic spectrum, Rydberg excited have been assigned and a second valence excited state (σ Ï€*) located within about 1 eV of the V(ππ*) state. The experiments show, and theory confirms, that the Rydberg R(Ï€3s) state has a positive electron affinity. Some interesting correlations between ionisation energies, energies of shake-up state electronic excitation energies are identified.}, + Author = {Michael H. Palmer and Allan J. Beveridge and Isobel C. Walker and Taher M. Abuain}, + Date-Added = {2019-01-05 11:22:26 +0100}, + Date-Modified = {2019-08-19 14:07:59 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(87)80096-4}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {51--63}, + Title = {Electronic and Cationic States of 2-Methylpropene (Isobutene) Studied by VUV Absorption, Scattered Electron Spectroscopy and ab Initio Multireference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010487800964}, + Volume = {117}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010487800964}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(87)80096-4}} + +@article{Kar93b, + Abstract = {The laser-induced fluorescence spectrum of SiCl2 in the near-ultraviolet has been recorded using the pyrolysis jet technique. Pyrolysis of SiHCl3 has been shown to be an effective method of producing SiCl2 for spectroscopic studies. The spectra show resolved rotational subband structure and chlorine isotope effects. The fundamental vibrational frequencies are ν″1 = 521.6 cm--1, ν″2 = 200.6 cm--1, ν′1 = 428.9 cm--1 and ν′2 = 149.8 cm--1, and the band origin is at 30013.5 cm--1. By comparing with the analogous spectra of CCl2 and GeCl2, the band system is assigned to the {\~A} 1B1-X1A1 electronic transition.}, + Author = {J. Karolczak and Dennis J. Clouthier}, + Date-Added = {2018-12-24 13:51:24 +0100}, + Date-Modified = {2020-01-08 17:11:49 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(93)85093-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {409--415}, + Title = {Pyrolysis Jet Spectroscopy of Dichlorosilylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261493850934}, + Volume = {201}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261493850934}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)85093-4}} + +@article{Kar93, + Author = {Karolczak,J. and Joo,D. L. and Clouthier,Dennis J.}, + Date-Added = {2018-12-24 13:39:05 +0100}, + Date-Modified = {2020-01-08 14:55:44 +0100}, + Doi = {10.1063/1.465313}, + Eprint = {https://doi.org/10.1063/1.465313}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1447--1456}, + Title = {The Electronic Spectrum of Chlorofluorocarbene}, + Url = {https://doi.org/10.1063/1.465313}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465313}} + +@article{Har95, + Author = {Harper,Warren W. and Karolczak,J. and Clouthier,Dennis J. and Ross,Stephen C.}, + Date-Added = {2018-12-24 12:40:09 +0100}, + Date-Modified = {2018-12-24 12:40:34 +0100}, + Doi = {10.1063/1.469789}, + Eprint = {https://doi.org/10.1063/1.469789}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {883--891}, + Title = {Chemical reaction jet spectroscopy, molecular structure, and the bending potential of the $\tilde{A} ^1A^"$ state of monofluorosilylene (HSiF)}, + Url = {https://doi.org/10.1063/1.469789}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469789}} + +@article{Yan19, + Abstract = {2-(2-Hydroxyphenyl) benzothiazole molecule was synthesized in experiment (Xu et al., 2017), under solvent environments molecular photophysical phenomena were observed, while this experimental work failed to qualitatively unveil the effect of solvent environments on photophysical and photochemical properties. For the first time the mechanism of excited-state intramolecular proton transfer and solvatochromic effect were in depth investigated based on time-dependent density functional theory methods in this research. Calculated absorption and emission spectra peaks were very agreement with the relative values that observed in experiment. Upon photo-excitation process the frontier molecular orbitals and charge-transfer excitation degree were portrayed and analyzed in different solvents, unraveling the solvatochromic effect on spectral properties. Optimal normal HBT-H, isomer HBT-T and anion HBT-A structures were calculated in different solvents, the decreasing order of intramolecular hydrogen bond strength (PhMe > CH3Cl > CH2Cl2 > ACN > DMF) under different solvents were obtained by comparing the bond parameters of hydrogen bond and corresponding infrared vibrational frequencies. More importantly, calculated Hirshfeld charges of donor and acceptor atoms essentially explained the effect of solvent polarities on excited-state intramolecular hydrogen-bond intensity. Because hydrogen bond interaction offered driving force for proton transfer reactions, the effect of solvent polarities on excited state intramolecular proton transfer reaction mechanism was further explained by calculating reactive activation energies.}, + Author = {Yunfan Yang and Yunpeng Chen and Yu Zhao and Wei Shi and Fengcai Ma and Yongqing Li}, + Date-Added = {2018-12-10 16:30:30 +0100}, + Date-Modified = {2018-12-10 16:30:43 +0100}, + Doi = {https://doi.org/10.1016/j.jlumin.2018.10.077}, + Issn = {0022-2313}, + Journal = {J. Luminesc.}, + Keywords = {Excited state hydrogen bond, Excited state intramolecular proton transfer, Solvatochromic effect, Photophysical properties}, + Pages = {326--334}, + Title = {Under different solvents excited-state intramolecular proton transfer mechanism and solvatochromic effect of 2-(2-hydroxyphenyl) benzothiazole molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231318316235}, + Volume = {206}, + Year = {2019}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231318316235}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jlumin.2018.10.077}} + +@article{Li18, + Author = {Li, Yongqing and Ma, Yanzhen and Yang, Yunfan and Shi, Wei and Lan, Ruifang and Guo, Qiang}, + Date-Added = {2018-12-10 16:28:51 +0100}, + Date-Modified = {2018-12-10 16:28:58 +0100}, + Doi = {10.1039/C7CP06987A}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4208--4215}, + Publisher = {The Royal Society of Chemistry}, + Title = {Effects of different substituents of methyl 5-R-salicylates on the excited state intramolecular proton transfer process}, + Url = {http://dx.doi.org/10.1039/C7CP06987A}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP06987A}} + +@article{Ma17, + Author = {Ma, Yanzhen and Yang, Yunfan and Lan, Ruifang and Li, Yongqing}, + Date-Added = {2018-12-10 16:26:52 +0100}, + Date-Modified = {2018-12-10 16:27:07 +0100}, + Doi = {10.1021/acs.jpcc.7b01726}, + Eprint = {https://doi.org/10.1021/acs.jpcc.7b01726}, + Journal = {J. Phys. Chem. C}, + Number = {27}, + Pages = {14779--14786}, + Title = {Effect of Different Substituted Groups on Excited-State Intramolecular Proton Transfer of 1-(Acylamino)-anthraquinons}, + Url = {https://doi.org/10.1021/acs.jpcc.7b01726}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.7b01726}} + +@article{Hor79, + Abstract = {The vibronic nÏ€* singlet spectra of p-benzoquinone-h4 and p-benzoquinone-d4 have been observed in a supersonic jet and some as yet unknown excited state fundamentals in the vapor phase have been assigned. The electric dipole forbidden, magnetic dipole allowed origin of the 1B1g ↠1Ag transition is observed at 20045 cm--1. The origin of the1Au ↠1Ag, transition has been indirectly determined at 19991 cm--1 from the vibronic excitation spectra. Neither shows a deuterium shift.}, + Author = {Gerard Ter Horst and Jan Kommandeur}, + Date-Added = {2018-11-28 14:13:07 +0100}, + Date-Modified = {2018-11-28 14:13:21 +0100}, + Doi = {https://doi.org/10.1016/0301-0104(79)80126-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {287--293}, + Title = {The singlet nÏ€* states of para-benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Volume = {44}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010479801263}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(79)80126-3}} + +@article{Kni88, + Author = {Knight,Alan E. W. and Kable,Scott H.}, + Date-Added = {2018-11-28 10:42:07 +0100}, + Date-Modified = {2020-01-02 08:23:57 +0100}, + Doi = {10.1063/1.455292}, + Eprint = {https://doi.org/10.1063/1.455292}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7139--7160}, + Title = {The $S_1 - S_0 (^1B_{2u} - ^1Ag)$ transition of pâ€difluorobenzene cooled in a supersonic free jet expansion. Excitation and dispersed fluorescence spectra, vibrational assignments, Fermi resonances, and forbidden transitions}, + Url = {https://doi.org/10.1063/1.455292}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455292}} + +@article{But07, + Author = {Butler,Phillip and Moss,David B. and Yin,Hongming and Schmidt,Timothy W. and Kable,Scott H.}, + Date-Added = {2018-11-28 10:39:59 +0100}, + Date-Modified = {2018-11-28 10:40:42 +0100}, + Doi = {10.1063/1.2759931}, + Eprint = {https://doi.org/10.1063/1.2759931}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094303}, + Title = {Spectroscopy of the $\tilde{A}(^1B_2)--\tilde{X}(^1A_1)$ transition of jet-cooled fluorobenzene: Laser-induced fluorescence, dispersed fluorescence, and pathological Fermi resonances}, + Url = {https://doi.org/10.1063/1.2759931}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2759931}} + +@article{Nib03, + Author = {Nibu, Yoshinori and Okabe, Chie and Shimada, Hiroko}, + Date-Added = {2018-11-28 10:18:58 +0100}, + Date-Modified = {2018-11-28 10:19:12 +0100}, + Doi = {10.1021/jp021897k}, + Eprint = {https://doi.org/10.1021/jp021897k}, + Journal = {J. Phys. Chem. A}, + Number = {12}, + Pages = {1945--1954}, + Title = {Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine--Water Clusters}, + Url = {https://doi.org/10.1021/jp021897k}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp021897k}} + +@article{Hor67, + Abstract = {The ultraviolet absorption spectra of furan, thiophene and pyrrole were investigated in order to clarify the origin of the long wavelength absorptions. In all three cases it could be shown that they are brought about by impurities. The remaining very low intensity long wavelength shoulder should be ascribed to singlet-triplet transitions. An interpretation of the electronic spectra of the five-membered heterocyclic compounds is given. These compounds may be divided into two groups having cyclopentadiene or furan like spectra respectively, according to the position of the Ï€ → Ï€* transitions depending on the electron affinities of the hetero atoms.}, + Author = {G. Horv{\`a}th and {\'A}.I. Kiss}, + Date-Added = {2018-11-26 15:52:15 +0100}, + Date-Modified = {2019-10-02 22:53:11 +0200}, + Doi = {https://doi.org/10.1016/0584-8539(67)80018-7}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {4}, + Pages = {921--924}, + Title = {The Electronic Spectra of Five-membered Heterocyclic Compounds}, + Url = {http://www.sciencedirect.com/science/article/pii/0584853967800187}, + Volume = {23}, + Year = {1967}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0584853967800187}, + Bdsk-Url-2 = {https://doi.org/10.1016/0584-8539(67)80018-7}} + +@article{Bav76, + Author = {Mario Bavia and Franco Bertinelli and Carlo Taliani and Carlo Zauli}, + Date-Added = {2018-11-26 15:47:14 +0100}, + Date-Modified = {2019-10-02 22:53:39 +0200}, + Doi = {10.1080/00268977600100361}, + Eprint = {https://doi.org/10.1080/00268977600100361}, + Journal = {Mol. Phys.}, + Number = {2}, + Pages = {479--489}, + Publisher = {Taylor & Francis}, + Title = {The Electronic Spectrum of Pyrrole in the Vapour and Crystal}, + Url = {https://doi.org/10.1080/00268977600100361}, + Volume = {31}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977600100361}} + +@article{Fli76b, + Abstract = {Low-lying triplet electronic states have been detected in furan, thiophene, and pyrrole by the method of variable-angle, electron-impact spectroscopy. Singlet → triplet transitions occur with maximum intensity at 3.99 eV and 5.22 eV in furan, 3.75 eV and 4.62 eV in thiophene, and 4.21 eV in pyrrole. A weak transition at 5.22 eV in pyrrole is assigned as the lowest observed singlet → singlet excitation in that molecule.}, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2018-11-26 15:45:23 +0100}, + Date-Modified = {2019-10-02 22:35:07 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(76)80023-1}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {489--492}, + Title = {Triplet States of Furan, Thiophene, and Pyrrole}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476800231}, + Volume = {38}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476800231}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)80023-1}} + +@article{Bar09c, + Author = {Barbatti, Mario and Aquino, Ad{\'e}lia J. A. and Lischka, Hans and Schriever, Christian and Lochbrunner, Stefan and Riedle, Eberhard}, + Date-Added = {2018-11-23 10:08:46 +0100}, + Date-Modified = {2018-11-23 10:08:46 +0100}, + Doi = {10.1039/B814255F}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1406-1415}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems}, + Url = {http://dx.doi.org/10.1039/B814255F}, + Volume = {11}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B814255F}} + +@article{Bud18, + Author = {Budz{\'a}k, {\v S}imon and Jacquemin, Denis}, + Date-Added = {2018-11-23 10:01:23 +0100}, + Date-Modified = {2018-11-23 10:01:23 +0100}, + Doi = {10.1039/C8CP04356F}, + Issue = {38}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {25031-25038}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study}, + Url = {http://dx.doi.org/10.1039/C8CP04356F}, + Volume = {20}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP04356F}} + +@article{Cam99b, + Author = {Cammi,Roberto and Mennucci,Benedetta}, + Date-Added = {2018-11-19 18:11:45 +0100}, + Date-Modified = {2018-11-19 18:11:58 +0100}, + Doi = {10.1063/1.478861}, + Eprint = {https://doi.org/10.1063/1.478861}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {9877--9886}, + Title = {Linear response theory for the polarizable continuum model}, + Url = {https://doi.org/10.1063/1.478861}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478861}} + +@article{Cos01, + Author = {Cossi,Maurizio and Barone,Vincenzo}, + Date-Added = {2018-11-19 18:10:53 +0100}, + Date-Modified = {2018-11-19 18:11:11 +0100}, + Doi = {10.1063/1.1394921}, + Eprint = {https://doi.org/10.1063/1.1394921}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4708--4717}, + Title = {Time-dependent density functional theory for molecules in liquid solutions}, + Url = {https://doi.org/10.1063/1.1394921}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1394921}} + +@article{Car06, + Author = {Caricato,Marco and Mennucci,Benedetta and Tomasi,Jacopo and Ingrosso,Francesca and Cammi,Roberto and Corni,Stefano and Scalmani,Giovanni}, + Date-Added = {2018-11-19 18:09:44 +0100}, + Date-Modified = {2018-11-19 18:09:57 +0100}, + Doi = {10.1063/1.2183309}, + Eprint = {https://doi.org/10.1063/1.2183309}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124520}, + Title = {Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory}, + Url = {https://doi.org/10.1063/1.2183309}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2183309}} + +@article{Jac12a, + Abstract = {We investigate the efficiency of several partial atomic charge models (Mulliken{,} Hirshfeld{,} Bader{,} Natural{,} Merz--Kollman and ChelpG) for investigating the through-space charge-transfer in push--pull organic compounds with Time-Dependent Density Functional Theory approaches. The results of these models are compared to benchmark values obtained by determining the difference of total densities between the ground and excited states. Both model push--pull oligomers and two classes of ``real-life'' organic dyes (indoline and diketopyrrolopyrrole) used as sensitisers in solar cell applications have been considered. Though the difference of dipole moments between the ground and excited states is reproduced by most approaches{,} no atomic charge model is fully satisfactory for reproducing the distance and amount of charge transferred that are provided by the density picture. Overall{,} the partitioning schemes fitting the electrostatic potential (e.g. Merz--Kollman) stand as the most consistent compromises in the framework of simulating through-space charge-transfer{,} whereas the other models tend to yield qualitatively inconsis}, + Author = {Jacquemin, Denis and Bahers, Tangui Le and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2018-11-19 18:09:10 +0100}, + Date-Modified = {2018-11-19 18:09:18 +0100}, + Doi = {10.1039/C2CP40261K}, + Issue = {16}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5383--5388}, + Publisher = {The Royal Society of Chemistry}, + Title = {What is the ``best'' atomic charge model to describe through-space charge-transfer excitations?}, + Url = {http://dx.doi.org/10.1039/C2CP40261K}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP40261K}} + +@article{Leb11c, + Author = {Le Bahers, Tangui and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2018-11-19 18:06:56 +0100}, + Date-Modified = {2018-11-19 18:07:22 +0100}, + Doi = {10.1021/ct200308m}, + Eprint = {https://doi.org/10.1021/ct200308m}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 26606624}, + Number = {8}, + Pages = {2498--2506}, + Title = {A Qualitative Index of Spatial Extent in Charge-Transfer Excitations}, + Url = {https://doi.org/10.1021/ct200308m}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct200308m}} + +@article{Win13, + Abstract = {In the present study a benchmark set of medium-sized and large aromatic organic molecules with 10--78 atoms is presented. For this test set 0--0 transition energies measured in supersonic jets are compared to those calculated with DFT and the B3LYP functional{,} ADC(2){,} CC2 and the spin-scaled CC2 variants SOS-CC2 and SCS-CC2. Geometries of the ground and excited states have been optimized with these methods in polarized triple zeta basis sets. Zero-point vibrational corrections have been calculated with the same methods and basis sets. In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec}, + Author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H{\"a}ttig, Christof}, + Date-Added = {2018-11-19 18:06:38 +0100}, + Date-Modified = {2019-06-22 11:36:03 +0200}, + Doi = {10.1039/C2CP42694C}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6623-6630}, + Publisher = {The Royal Society of Chemistry}, + Title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP{,} ADC(2){,} CC2{,} SOS-CC2 and SCS-CC2 Compared to High-resolution Gas-Phase Data}, + Url = {http://dx.doi.org/10.1039/C2CP42694C}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP42694C}} + +@article{Tom05, + Author = {Tomasi, Jacopo and Mennucci, Benedetta and Cammi, Roberto}, + Date-Added = {2018-11-19 18:04:36 +0100}, + Date-Modified = {2018-11-19 18:04:47 +0100}, + Doi = {10.1021/cr9904009}, + Eprint = {https://doi.org/10.1021/cr9904009}, + Journal = {Chem. Rev.}, + Note = {PMID: 16092826}, + Number = {8}, + Pages = {2999--3094}, + Title = {Quantum Mechanical Continuum Solvation Models}, + Url = {https://doi.org/10.1021/cr9904009}, + Volume = {105}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr9904009}} + +@article{Jac15b, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2018-11-19 18:03:42 +0100}, + Date-Modified = {2019-03-05 12:28:28 +0100}, + Doi = {10.1021/acs.jctc.5b00619}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b00619}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5340--5359}, + Title = {0--0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, + Url = {https://doi.org/10.1021/acs.jctc.5b00619}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00619}} + +@article{Zha08, + Author = {Zhao, Yan and Truhlar, Donald G.}, + Date-Added = {2018-11-19 18:01:47 +0100}, + Date-Modified = {2018-11-19 18:01:58 +0100}, + Doi = {10.1021/ar700111a}, + Eprint = {https://doi.org/10.1021/ar700111a}, + Journal = {Acc. Chem. Res.}, + Note = {PMID: 18186612}, + Number = {2}, + Pages = {157--167}, + Title = {Density Functionals with Broad Applicability in Chemistry}, + Url = {https://doi.org/10.1021/ar700111a}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/ar700111a}} + +@article{Lau14b, + Abstract = {Recently{,} the spectroscopic signatures of amino-substituted benzothiadiazoles were investigated by complementary experimental and theoretical approaches [Neto et al.{,} RSC Adv.{,} 2012{,} 2{,} 1524--1532]. It was concluded that these molecules were exhibiting excited-state intramolecular proton transfer. In this communication{,} we revisit these results using a state-of-the-art time-dependent density functional theory approach which provides a complete explanation to the spectroscopic observations.}, + Author = {Laurent, Ad\`ele D. and Houari, Ym\`ene and Carvalho, Pedro H. P. R. and Neto, Brenno A. D. and Jacquemin, Denis}, + Date-Added = {2018-11-19 17:59:56 +0100}, + Date-Modified = {2018-11-19 17:59:56 +0100}, + Doi = {10.1039/C4RA00991F}, + Issue = {27}, + Journal = {RSC Adv.}, + Pages = {14189--14192}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT or not ESIPT? Revisiting Recent Results on 2{,}1{,}3-benzothiadiazole Under the TD-DFT Light}, + Url = {http://dx.doi.org/10.1039/C4RA00991F}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA00991F}} + +@article{Aqu05, + Author = {Aquino, Adelia J. A. and Lischka, Hans and H{\"a}ttig, Christof}, + Date-Added = {2018-11-19 17:56:01 +0100}, + Date-Modified = {2018-11-19 17:56:17 +0100}, + Doi = {10.1021/jp050288k}, + Eprint = {https://doi.org/10.1021/jp050288k}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 16833649}, + Number = {14}, + Pages = {3201--3208}, + Title = {Excited-State Intramolecular Proton Transfer:  A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/jp050288k}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp050288k}} + +@article{Ben14, + Abstract = {Abstract The synthesis, structural, and photophysical properties of a new series of original dyes based on 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) is reported. Upon photoexcitation, these dyes exhibit intense dual fluorescence with contribution from the enol (E*) and the keto (K*) emission, with K* being formed through excited-state intramolecular proton transfer (ESIPT). We show that the ratio of emission intensity E*/K* can be fine-tuned by judiciously decorating the molecular core with electron-donating or -attracting substituents. Push--pull dyes 9 and 10 functionalized by a strong donor (nNBu2) and a strong acceptor group (CF3 and CN, respectively) exhibit intense dual emission, particularly in apolar solvents such as cyclohexane in which the maximum wavelength of the two bands is the more strongly separated. Moreover, all dyes exhibit strong solid-state dual emission in a KBr matrix and polymer films with enhanced quantum yields reaching up to 54 \%. A wise selection of substituents led to white emission both in solution and in the solid state. Finally, these experimental results were analyzed by time-dependent density functional theory (TD-DFT) calculations, which confirm that, on the one hand, only E* and K* emission are present (no rotamer) and, on the other hand, the relative free energies of the two tautomers in the excited state guide the ratio of the E*/K* emission intensities.}, + Author = {Benelhadj, Karima and Muzuzu, Wenziz and Massue, Julien and Retailleau, Pascal and Charaf-Eddin, Azzam and Laurent, Ad{\`e}le D. and Jacquemin, Denis and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2018-11-19 17:53:08 +0100}, + Date-Modified = {2018-11-19 17:53:45 +0100}, + Doi = {10.1002/chem.201402717}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.201402717}, + Journal = {Chem. Eur. J.}, + Keywords = {density functional calculations, fluorescence, heterocycles, luminescence, white emitters}, + Number = {40}, + Pages = {12843--12857}, + Title = {White Emitters by Tuning the Excited-State Intramolecular Proton-Transfer Fluorescence Emission in 2-(2′-Hydroxybenzofuran)benzoxazole Dyes}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201402717}, + Volume = {20}, + Year = {2014}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201402717}, + Bdsk-Url-2 = {https://doi.org/10.1002/chem.201402717}} + +@article{Wel56, + Abstract = {Abstract Die Salizyls{\"a}ure und ihr Methylester zeigen --- im Gegensatz zu den entsprechenden Methoxyverbindungen --- eine ungew{\"o}hnlich gro{\ss}e Stokessche Verschiebung der Fluoreszenz. In unpolaren L{\"o}sungsmitteln tritt au{\ss}erdem noch eine kurzwellige Komponente mit normaler Stokesscher Verschiebung auf. Diese Erscheinungen werden durch einen innermolekularen Protonen{\"u}bergang im angeregten Zustand als Folge der ver{\"a}nderten Elektronenstruktur gedeutet. Die Bedeutung dieses Vorgangs, der auch bei ---180 $\,^{\circ}$C noch stattfindet, wird diskutiert.}, + Author = {Weller, Albert}, + Date-Added = {2018-11-19 17:50:01 +0100}, + Date-Modified = {2018-11-19 17:53:53 +0100}, + Doi = {10.1002/bbpc.19560600938}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/bbpc.19560600938}, + Journal = {Z.Elektrochem.}, + Number = {9â€-10}, + Pages = {1144--1147}, + Title = {Innermolekularer Protonenubergang im angeregten Zustand}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/bbpc.19560600938}, + Volume = {60}, + Year = {1956}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/bbpc.19560600938}, + Bdsk-Url-2 = {https://doi.org/10.1002/bbpc.19560600938}} + +@article{Spr09, + Author = {Springer, Mitchell G. and Hlavacek, Nikolaus C. and Jagusch, Sydney P. and Johnson, Andrew R. and Drucker, Stephen}, + Date-Added = {2018-11-18 00:17:43 +0100}, + Date-Modified = {2018-11-18 00:18:16 +0100}, + Doi = {10.1021/jp9041364}, + Eprint = {https://doi.org/10.1021/jp9041364}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19735120}, + Number = {47}, + Pages = {13318--13326}, + Title = {Cavity Ringdown Spectrum of the $T_1(n,\pi^\star) \rightarrow S_0$ Transition of 4-Cyclopentene-1,3-dione}, + Url = {https://doi.org/10.1021/jp9041364}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp9041364}} + +@article{Fis03b, + Author = {Fischer, Gad and Cai, Zheng-Li and Reimers, Jeffrey R. and Wormell, Paul}, + Date-Added = {2018-11-14 23:08:05 +0100}, + Date-Modified = {2018-11-14 23:08:26 +0100}, + Doi = {10.1021/jp0221385}, + Eprint = {https://doi.org/10.1021/jp0221385}, + Journal = {J. Phys. Chem. A}, + Number = {17}, + Pages = {3093--3106}, + Title = {Singlet and Triplet Valence Excited States of Pyrimidine}, + Url = {https://doi.org/10.1021/jp0221385}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0221385}} + +@article{Rib99, + Author = {Ribblett,Jason W. and Borst,David R. and Pratt,David W.}, + Date-Added = {2018-11-13 12:18:36 +0100}, + Date-Modified = {2018-11-13 12:18:56 +0100}, + Doi = {10.1063/1.480186}, + Eprint = {https://doi.org/10.1063/1.480186}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {8454--8461}, + Title = {Styrene and phenylacetylene: Electronic effects of conjugating substituents ``off'' and ``on'' the axis of a benzene ring}, + Url = {https://doi.org/10.1063/1.480186}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480186}} + +@article{Ott95, + Author = {Ottinger, Ch. and Vilesov, A. F.}, + Date-Added = {2018-11-10 09:48:47 +0100}, + Date-Modified = {2018-11-10 09:50:30 +0100}, + Journal = {Z. Phys. Chem.}, + Number = {1-2}, + Pages = {111-117}, + Title = {Collision-Induced Vibrational Relaxation of Pyrazine $T_1$ Observed in Spectrally Resolved Phosphorescence from a Beam}, + Volume = {188}, + Year = {1995}} + +@article{Oht83, + Abstract = {The phosphorescence of s-triazine vapor has been observed by means of time-resolved emission spectroscopy. The phosphorescence spectrum is diffuse with a faint vibronic structure in the shorter-wavelength region. The phosphorescence quantum yield is 3.0 × 10--5 for excitation at the 620 absorption band of the S0 → S1 transition, and the lifetime is 7.1 × 10--6 s.}, + Author = {Nobuhiro Ohta and Masahisa Fujita and Takeshi Takemura and Yoshio Shindo and Hiroaki Baba}, + Date-Added = {2018-11-10 09:32:25 +0100}, + Date-Modified = {2018-11-10 09:32:45 +0100}, + Doi = {https://doi.org/10.1016/0009-2614(83)87188-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {81--84}, + Title = {Phosphorescence of $s$-Triazine Vapor}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483871887}, + Volume = {97}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483871887}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87188-7}} + +@article{Koy71, + Author = {M. Koyanagi and Y. Kogo and Y. Kanda}, + Date-Added = {2018-11-08 14:24:09 +0100}, + Date-Modified = {2018-11-08 14:24:41 +0100}, + Doi = {10.1080/00268977100100711}, + Eprint = {https://doi.org/10.1080/00268977100100711}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {747--750}, + Publisher = {Taylor & Francis}, + Title = {Phosphorescence from the two Triplet States of $p$-Benzoquinone and Toluquinone Vapour}, + Url = {https://doi.org/10.1080/00268977100100711}, + Volume = {20}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977100100711}} + +@article{Mot99, + Author = {Motylewski,Tomasz and Vaizert,Olga and Giesen,Thomas F. and Linnartz,Harold and Maier,John P.}, + Date-Added = {2018-11-02 20:50:07 +0100}, + Date-Modified = {2018-11-02 20:50:57 +0100}, + Doi = {10.1063/1.479918}, + Eprint = {https://doi.org/10.1063/1.479918}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {6161--6163}, + Title = {The $^1\Pi_u \leftarrow X ^1\Sigma_g^+$ Electronic Spectrum of C$_5$ in the Gas Phase}, + Url = {https://doi.org/10.1063/1.479918}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479918}} + +@article{Sta12, + Author = {Stanton,John F. and Garand,Etienne and Kim,Jongjin and Yacovitch,Tara I. and Hock,Christian and Case,Amanda S. and Miller,Elisa M. and Lu,Yu-Ju and Vogelhuber,Kristen M. and Wren,Scott W. and Ichino,Takatoshi and Maier,John P. and McMahon,Robert J. and Osborn,David L. and Neumark,Daniel M. and Lineberger,W. Carl}, + Date-Added = {2018-11-02 11:09:56 +0100}, + Date-Modified = {2018-11-02 11:10:36 +0100}, + Doi = {10.1063/1.3696896}, + Eprint = {https://doi.org/10.1063/1.3696896}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134312}, + Title = {Ground and Low-Lying Excited States of Propadienylidene (H$_2$C=C=C:) Obtained by Negative Ion Photoelectron Spectroscopy}, + Url = {https://doi.org/10.1063/1.3696896}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3696896}} + +@article{Sce18b, + Author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos}, + Date-Added = {2018-10-30 17:01:23 +0100}, + Date-Modified = {2018-10-30 17:01:48 +0100}, + Doi = {10.1063/1.5041327}, + Journal = {J. Chem. Phys.}, + Pages = {034108}, + Title = {Excitation Energies from Diffusion Monte Carlo Using Selected Configuration Interaction Nodes}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5041327}} + +@article{Gar18, + Author = {Garniron, Yann and Scemama, Anthony and Giner, Emmanuel and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois}, + Date-Added = {2018-10-30 17:01:03 +0100}, + Date-Modified = {2018-10-30 17:01:16 +0100}, + Doi = {10.1063/1.5044503}, + Journal = {J. Chem. Phys.}, + Pages = {064103}, + Publisher = {AIP Publishing}, + Title = {Selected Configuration Interaction Dressed by Perturbation}, + Url = {https://doi.org/10.1063/1.5044503}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Rut02, + Author = {A.A. Ruth and T. Fernholz and R.P. Brint and M.W.D. Mansfield}, + Date-Added = {2018-10-28 08:39:42 +0100}, + Date-Modified = {2018-10-28 08:40:12 +0100}, + Doi = {https://doi.org/10.1006/jmsp.2002.8578}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {80--86}, + Title = {The $T_1 \leftarrow S_0$ Absorption Spectrum of Gaseous 4H-Pyran-4-thione}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285202985784}, + Volume = {214}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285202985784}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.2002.8578}} + +@article{Gor93, + Author = {Gordon, Robert D. and Park, William K.C.}, + Date-Added = {2018-10-28 07:59:39 +0100}, + Date-Modified = {2018-10-28 08:00:22 +0100}, + Doi = {10.1139/v93-208}, + Eprint = {https://doi.org/10.1139/v93-208}, + Journal = {Can. J. Chem.}, + Number = {10}, + Pages = {1672--1675}, + Title = {The 353 nm $n\pi^\star$ Transition of 4$H$-pyran-4-one and a Deuterated Derivative}, + Url = {https://doi.org/10.1139/v93-208}, + Volume = {71}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1139/v93-208}} + +@article{Hof08, + Author = {Hoffelt,Laura M. and Springer,Mitchell G. and Drucker,Stephen}, + Date-Added = {2018-10-28 07:43:46 +0100}, + Date-Modified = {2018-10-28 07:44:33 +0100}, + Doi = {10.1063/1.2834922}, + Eprint = {https://doi.org/10.1063/1.2834922}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104312}, + Title = {Phosphorescence Excitation Spectrum of the $T_1(n,\pi^\star) \leftarrow S_0$ Transition of 4$H$-pyran-4-one}, + Url = {https://doi.org/10.1063/1.2834922}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2834922}} + +@article{Nak07b, + Author = {Nakajima,Masakazu and Miyoshi,Akira and Sumiyoshi,Yoshihiro and Endo,Yasuki}, + Date-Added = {2018-10-27 08:53:47 +0200}, + Date-Modified = {2018-10-27 08:54:31 +0200}, + Doi = {10.1063/1.2431365}, + Eprint = {https://doi.org/10.1063/1.2431365}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044307}, + Title = {Laser-Induced Fluorescence and Pure Rotational Spectroscopy of the CH$_2$CHS (Vinylthio) Radical}, + Url = {https://doi.org/10.1063/1.2431365}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2431365}} + +@article{Fel99, + Author = {Feller,David and Peterson,Kirk A.}, + Date-Added = {2018-10-25 09:48:55 +0200}, + Date-Modified = {2018-10-25 09:49:26 +0200}, + Doi = {10.1063/1.478747}, + Eprint = {https://doi.org/10.1063/1.478747}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {8384--8396}, + Title = {Re-examination of Atomization Energies for the Gaussian-2 set of Molecules}, + Url = {https://doi.org/10.1063/1.478747}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478747}} + +@article{Liu89, + Author = {Liu, X. and Damo, C. P. and Lin, T. Y. D. and Foster, Stephen C. and Misra, Prabhakar and Yu, Lian and Miller, Terry A.}, + Date-Added = {2018-10-24 08:11:04 +0200}, + Date-Modified = {2018-10-24 17:18:25 +0200}, + Doi = {10.1021/j100343a016}, + Eprint = {https://doi.org/10.1021/j100343a016}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {2266--2275}, + Title = {Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy Radical. 2. Rotational Analysis of the $\tilde{A}^2A_1 - \tilde{X}^2E$ Electronic Transition}, + Url = {https://doi.org/10.1021/j100343a016}, + Volume = {93}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100343a016}} + +@article{Bro86, + Author = {Brossard,S. D. and Carrick,P. G. and Chappell,E. L. and Hulegaard,S. C. and Engelking,P. C.}, + Date-Added = {2018-10-24 07:57:16 +0200}, + Date-Modified = {2018-10-24 07:58:05 +0200}, + Doi = {10.1063/1.450364}, + Eprint = {https://doi.org/10.1063/1.450364}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2459--2465}, + Title = {The $^2A-1--$2E$ Electronic Spectrum of Methoxy, CH3$_3$O: Vibrational Progressions, and Spinâ€orbit and Jahn--Teller Couplings}, + Url = {https://doi.org/10.1063/1.450364}, + Volume = {84}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.450364}} + +@article{Fos88, + Author = {Foster, Stephen C. and Misra, Prabhakar and Lin, Tai Yuan D. and Damo, Cristino P. and Carter, Christopher C. and Miller, Terry A.}, + Date-Added = {2018-10-24 07:40:56 +0200}, + Date-Modified = {2018-10-24 07:41:50 +0200}, + Doi = {10.1021/j100332a014}, + Eprint = {https://doi.org/10.1021/j100332a014}, + Journal = {J. Phys. Chem.}, + Number = {21}, + Pages = {5914--5921}, + Title = {Free Jet-Cooled Laser-Induced Fluorescence Spectrum of Methoxy. 1. Vibronic Analysis of the $\tilde{A}$ and $\tilde{X}$ States}, + Url = {https://doi.org/10.1021/j100332a014}, + Volume = {92}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1021/j100332a014}} + +@article{Fuj06, + Author = {Fujiwara,Takashige and Lim,Edward C. and Judge,Richard H. and Moule,David C.}, + Date-Added = {2018-10-22 17:07:25 +0200}, + Date-Modified = {2018-10-22 17:07:59 +0200}, + Doi = {10.1063/1.2181983}, + Eprint = {https://doi.org/10.1063/1.2181983}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124301}, + Title = {An Optical-Optical Double Resonance Probe of the Lowest Triplet State of Jet-Cooled Thiophosgene: Rovibronic Structures and Electronic Relaxation}, + Url = {https://doi.org/10.1063/1.2181983}, + Volume = {124}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2181983}} + +@article{Ram83b, + Author = {D.A. Ramsay and M. Winnewisser}, + Date-Added = {2018-10-10 07:28:28 +0200}, + Date-Modified = {2018-10-10 07:29:04 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(83)80740-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {502--504}, + Title = {The Electronic Absorption Spectrum of the CNO Free Radical in the Gas Phase}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483807404}, + Volume = {96}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483807404}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)80740-4}} + +@article{Bol75, + Abstract = {The A2Σ+ -X2II1(a) absorption system of the NCO free radical has been re-investigated with higher resolving power than in the earlier work of Dixon (i960). Particular emphasis has been directed to the rotational analyses of bands involving the three vibronic levels, μ2Σ(+), 2Δi-(a) and k2Σ(-), associated with the first level of the bending vibration in the ground state. A misassignment in the earlier work has been corrected and a new value for the Renner parameter determined, namely ε = -0.144 {\textpm} 0.001. This revised value removes the discrepancy noted in the earlier electron resonance results.}, + Author = {Bolman, P. S. H. and Brown, J. M. and Carrington, A. and Kopp, I. and Ramsay, D. A.}, + Date-Added = {2018-10-09 13:59:36 +0200}, + Date-Modified = {2019-10-25 10:06:14 +0200}, + Doi = {10.1098/rspa.1975.0050}, + Eprint = {http://rspa.royalsocietypublishing.org/content/343/1632/17.full.pdf}, + Issn = {0080-4630}, + Journal = {Proc. R. Soc. Lond. A}, + Number = {1632}, + Pages = {17--44}, + Publisher = {The Royal Society}, + Title = {A Re-investigation of the $\tilde{A}$ $^{2}\Sigma ^{+}$ -$\tilde{X}$ $^{2}\Pi _{\text{i}}$ Band System of NCO}, + Url = {http://rspa.royalsocietypublishing.org/content/343/1632/17}, + Volume = {343}, + Year = {1975}, + Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/343/1632/17}, + Bdsk-Url-2 = {https://doi.org/10.1098/rspa.1975.0050}} + +@article{Mat67, + Author = {Mathews, C. Weldon}, + Date-Added = {2018-10-06 16:36:34 +0200}, + Date-Modified = {2018-10-06 16:36:53 +0200}, + Doi = {10.1139/p67-188}, + Eprint = {https://doi.org/10.1139/p67-188}, + Journal = {Can. J. Phys.}, + Number = {7}, + Pages = {2355--2374}, + Title = {The Absorption Spectrum of CF$_2$}, + Url = {https://doi.org/10.1139/p67-188}, + Volume = {45}, + Year = {1967}, + Bdsk-Url-1 = {https://doi.org/10.1139/p67-188}} + +@article{Com85, + Author = {F.J Comes and D.A Ramsay}, + Date-Added = {2018-10-06 14:36:32 +0200}, + Date-Modified = {2018-10-06 14:37:36 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(85)90285-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {495--499}, + Title = {Rotational Analysis of the 000-040 Band of the $\tilde{A} ^1B_1 - \tilde{X} ^1A_1$ System of CF$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285902851}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285902851}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(85)90285-1}} + +@article{Bro75, + Author = {Brown, J. M. and Ramsay, D. A.}, + Date-Added = {2018-10-05 16:22:41 +0200}, + Date-Modified = {2018-10-05 16:23:36 +0200}, + Doi = {10.1139/p75-269}, + Eprint = {https://doi.org/10.1139/p75-269}, + Journal = {Can. J. Phys.}, + Number = {19}, + Pages = {2232--2241}, + Title = {Axis Switching in the $\tilde{A} ^2A^" - \tilde{X} ^2A^'$ Transition of HCO: Determination of Molecular Geometry}, + Url = {https://doi.org/10.1139/p75-269}, + Volume = {53}, + Year = {1975}, + Bdsk-Url-1 = {https://doi.org/10.1139/p75-269}} + +@article{Fin97, + Author = {E.H. Fink and D.A. Ramsay}, + Date-Added = {2018-10-05 08:01:47 +0200}, + Date-Modified = {2018-10-24 17:20:16 +0200}, + Doi = {https://doi.org/10.1006/jmsp.1997.7401}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {hydroperoxyl radical, Fourier-transform spectrometry, electric and magnetic dipole transitions, perturbations}, + Number = {2}, + Pages = {304--324}, + Title = {High-Resolution Study of the $\tilde{A} ^2A' \rightarrow X ^2A"$ Transition of HO$_2$: Analysis of the 000--000 Band}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285297974014}, + Volume = {185}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285297974014}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.1997.7401}} + +@article{Jud84c, + Author = {R.H. Judge and D.C. Moule}, + Date-Added = {2018-10-05 06:54:39 +0200}, + Date-Modified = {2018-10-16 10:08:54 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(84)90118-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {248--252}, + Title = {A Vibronic Analysis of the Lower $\tilde{A}^1A^" \leftarrow \tilde{X}^1A'$ Singlet-Singlet and$\tilde{a}^3A^" \leftarrow \tilde{X}^1A'$ Triplet-Singlet Band Systems of Thiopropynal}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284901188}, + Volume = {104}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284901188}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(84)90118-8}} + +@article{Bir73, + Author = {Birss, F. W. and Dong, Ronald Y. and Ramsay, D. A.}, + Date-Added = {2018-10-05 06:42:24 +0200}, + Date-Modified = {2018-10-05 06:42:54 +0200}, + Doi = {10.1139/p73-240}, + Eprint = {https://doi.org/10.1139/p73-240}, + Journal = {Can. J. Phys.}, + Number = {17}, + Pages = {1810--1814}, + Title = {The Band System of Propynal: Rotational Analysis of the 0--0 Band Near 4145 \AA}, + Url = {https://doi.org/10.1139/p73-240}, + Volume = {51}, + Year = {1973}, + Bdsk-Url-1 = {https://doi.org/10.1139/p73-240}} + +@article{Hua00, + Author = {Cheng-Liang Huang and Shan-Shan Ju and I-Chia Chen and Anthony J. Merer and Chi-Kung Ni and A.H. Kung}, + Date-Added = {2018-10-03 21:51:47 +0200}, + Date-Modified = {2018-10-03 21:53:25 +0200}, + Doi = {https://doi.org/10.1006/jmsp.2000.8151}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {sulfur dioxide}, + Number = {1}, + Pages = {151 --157}, + Title = {High-Resolution Spectroscopy of Jet-Cooled $^{32}$SO$_2$ and $^{34}$SO$_2$: The $\tilde{a}^3B_1--\tilde{X}^1A_1$, $2^1_0$ and $1^1_0$ Bands}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285200981517}, + Volume = {203}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285200981517}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.2000.8151}} + +@article{Bou98, + Author = {A.J. Bouvier and D. Inard and V. Veyret and B. Bussery and R. Bacis and S. Churassy and J. Brion and J. Malicet and R.H. Judge}, + Date-Added = {2018-10-03 17:56:43 +0200}, + Date-Modified = {2018-10-22 17:18:52 +0200}, + Doi = {https://doi.org/10.1006/jmsp.1998.7578}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {189--197}, + Title = {Contribution to the Analysis of the $^3A_2 \leftarrow \tilde{X} ^1A_1$ ''Wulf'' Transition of Ozone by High-Resolution Fourier Transform Spectrometry}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285298975786}, + Volume = {190}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285298975786}, + Bdsk-Url-2 = {https://doi.org/10.1006/jmsp.1998.7578}} + +@article{Duc18, + Author = {Duchemin, Ivan and Guido, Ciro A. and Jacquemin, Denis and Blase, Xavier}, + Date-Added = {2018-10-03 17:44:34 +0200}, + Date-Modified = {2018-10-03 17:44:34 +0200}, + Doi = {10.1039/C8SC00529J}, + Issue = {19}, + Journal = {Chem. Sci.}, + Pages = {4430-4443}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe--Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features}, + Url = {http://dx.doi.org/10.1039/C8SC00529J}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00529J}} + +@article{Kar95, + Author = {Karolczak, J. and Judge, R. H. and Clouthier, Dennis J.}, + Date-Added = {2018-10-03 17:10:45 +0200}, + Date-Modified = {2018-10-03 17:11:01 +0200}, + Doi = {10.1021/ja00142a020}, + Eprint = {https://doi.org/10.1021/ja00142a020}, + Journal = {J. Am. Chem. Soc.}, + Number = {37}, + Pages = {9523--9528}, + Title = {Experimental Determination of the Structure of SiF$_2$ in Its Excited Triplet State}, + Url = {https://doi.org/10.1021/ja00142a020}, + Volume = {117}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00142a020}} + +@article{Tao08b, + Author = {Tao,Chong and Mukarakate,Calvin and Terranova,Zack and Ebben,Carlena and Judge,Richard H. and Reid,Scott A.}, + Date-Added = {2018-10-03 15:06:02 +0200}, + Date-Modified = {2018-10-03 15:07:03 +0200}, + Doi = {10.1063/1.2977686}, + Eprint = {https://doi.org/10.1063/1.2977686}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104309}, + Title = {High Resolution Study of Spin-Orbit Mixing and the Singlet-Triplet Gap in Chlorocarbene: Stimulated Emission Pumping Spectroscopy of CH$_{35}$Cl and CD$_{35}$Cl}, + Url = {https://doi.org/10.1063/1.2977686}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2977686}} + +@article{She00, + Author = {Sherrill,C. David and Byrd,Edward F. C. and Head-Gordon,Martin}, + Date-Added = {2018-10-03 10:26:23 +0200}, + Date-Modified = {2018-10-25 09:54:37 +0200}, + Doi = {10.1063/1.481956}, + Eprint = {https://doi.org/10.1063/1.481956}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1447--1454}, + Title = {Complete Basis Set Extrapolations for Low-Lying Triplet Electronic States of Acetylene and Vinylidene}, + Url = {https://doi.org/10.1063/1.481956}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.481956}} + +@article{Hir95, + Author = {Eizi Hirota and Masao Kakimoto}, + Date-Added = {2018-10-02 10:29:19 +0200}, + Date-Modified = {2018-10-02 10:30:42 +0200}, + Doi = {https://doi.org/10.1016/0022-2860(94)08513-H}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Note = {Molecular Structure and Spectroscopy}, + Pages = {379--387}, + Title = {Doppler-Limited Dye Laser Excitation Spectroscopy of the PH$_2$ Radical: the $\tilde{A}^2A_1(000)-\tilde{X}^2B_1(000)$ Band}, + Url = {http://www.sciencedirect.com/science/article/pii/002228609408513H}, + Volume = {352--353}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228609408513H}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2860(94)08513-H}} + +@article{Zhu94, + Author = {Zhuo,Q. and Karolczak,J. and Clouthier,Dennis J.}, + Date-Added = {2018-10-01 20:55:16 +0200}, + Date-Modified = {2018-10-01 20:55:44 +0200}, + Doi = {10.1063/1.467074}, + Eprint = {https://doi.org/10.1063/1.467074}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {6113--6121}, + Title = {Spectroscopic Detection and Characterization of the FS$_2$ Free Radical}, + Url = {https://doi.org/10.1063/1.467074}, + Volume = {100}, + Year = {1994}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.467074}} + +@article{Psi4, + Author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David}, + Date-Added = {2018-10-01 14:00:02 +0200}, + Date-Modified = {2020-03-05 15:00:09 +0100}, + Doi = {10.1021/acs.jctc.7b00174}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00174}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3185--3197}, + Title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability}, + Url = {https://doi.org/10.1021/acs.jctc.7b00174}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}} + +@article{Loo18b, + Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis}, + Date-Added = {2018-10-01 10:29:49 +0200}, + Date-Modified = {2018-10-01 16:24:16 +0200}, + Doi = {10.1021/acs.jpclett.8b02058}, + Eprint = {https://doi.org/10.1021/acs.jpclett.8b02058}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {4646--4651}, + Title = {Theoretical 0--0 Energies with Chemical Accuracy}, + Url = {https://doi.org/10.1021/acs.jpclett.8b02058}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}} + +@article{Tuc79, + Author = {R.P. Tuckett and P.A. Freedman and W.J. Jones}, + Date-Added = {2018-09-30 18:29:24 +0200}, + Date-Modified = {2018-09-30 18:29:47 +0200}, + Doi = {10.1080/00268977900100331}, + Eprint = {https://doi.org/10.1080/00268977900100331}, + Journal = {Mol. Phys.}, + Number = {2}, + Pages = {379--401}, + Publisher = {Taylor & Francis}, + Title = {The Emission Bands of HO$_2$ between 1·43 and 1·51 $\mu$m}, + Url = {https://doi.org/10.1080/00268977900100331}, + Volume = {37}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977900100331}} + +@article{Cas06c, + Abstract = {The A [2B1] ↠X [2A2] band system between 380 and 420 nm was observed in a supersonic jet expansion. The allyl radical was found to dissociate following electronic excitation{,} releasing a hydrogen atom. Monitoring the appearance of the hydrogen atom photoproduct as a function of the excitation laser wavelength{,} similar spectral features are observed as in earlier absorption experiments. Time- and frequency-resolved photoionization of the hydrogen atom product provides information on the unimolecular dissociation dynamics. The measured dissociation rates and kinetic energy releases of both allyl radical{,} C3H5{,} and partially deuterated allyl radical{,} C3DH4{,} suggest direct loss of the central hydrogen atom{,} leading to allene as the major product.}, + Author = {Castiglioni, Luca and Bach, Andreas and Chen, Peter}, + Date-Added = {2018-09-27 13:59:34 +0200}, + Date-Modified = {2018-09-27 14:00:05 +0200}, + Doi = {10.1039/B602412B}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2591--2598}, + Publisher = {The Royal Society of Chemistry}, + Title = {Spectroscopy and Dynamics of $A [^2B_1]$ Allyl Radical}, + Url = {http://dx.doi.org/10.1039/B602412B}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B602412B}} + +@article{Szu94, + Author = {Suzuka, Isamu and Sanekata, M. and Ito, Mitsuo and Ohta, Nobuhiro}, + Date-Added = {2018-09-25 17:15:16 +0200}, + Date-Modified = {2018-09-25 17:16:33 +0200}, + Journal = {Laser Chem.}, + Number = {1--3}, + Pages = {143--154}, + Title = {Singlet And Triplet $n,\pi^\star$ Transitions of Jet-Cooled p-Benzoquinone}, + Volume = {14}, + Year = {1994}} + +@article{Che98c, + Author = {Cheatham,C. M. and Laane,Jaan}, + Date-Added = {2018-09-25 16:41:53 +0200}, + Date-Modified = {2018-09-25 16:43:00 +0200}, + Doi = {10.1063/1.460159}, + Eprint = {https://doi.org/10.1063/1.460159}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7734--7743}, + Title = {The Jetâ€cooled Fluorescence Excitation Spectrum and Ringâ€Bending Potentialâ€Energy Function and Conformation of 2â€Cyclopentenâ€1â€one in the $S_1(n,\pi^\star)$ Electronic Excited State}, + Url = {https://doi.org/10.1063/1.460159}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.460159}} + +@article{Wil00, + Author = {Williams, Sarah and Harding, Lawrence B. and Stanton, John F. and Weisshaar, James C.}, + Date-Added = {2018-09-25 13:04:18 +0200}, + Date-Modified = {2018-09-25 13:04:55 +0200}, + Doi = {10.1021/jp001009q}, + Eprint = {https://doi.org/10.1021/jp001009q}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {10131--10138}, + Title = {Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the $\tilde{X}(2A^")$ and $\tilde{B}(2A^")$ States:  Experiment and Theory}, + Url = {https://doi.org/10.1021/jp001009q}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp001009q}} + +@article{Pil07, + Author = {Pillsbury, Nathan R. and Zwier, Timothy S. and Judge, Richard H. and Drucker, Stephen}, + Date-Added = {2018-09-24 18:06:04 +0200}, + Date-Modified = {2019-11-21 14:57:36 +0100}, + Doi = {10.1021/jp072353r}, + Eprint = {https://doi.org/10.1021/jp072353r}, + Journal = {J. Phys. Chem. A}, + Number = {34}, + Pages = {8357--8366}, + Title = {Jet-Cooled Phosphorescence Excitation Spectrum of the $T_1 (n,\pi^\star) \leftarrow S_0$ Transition of 2-Cyclopenten-1-one}, + Url = {https://doi.org/10.1021/jp072353r}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp072353r}} + +@article{Ott93, + Author = {Ch. Ottinger and A.F. Vilesov and T. Winkler}, + Date-Added = {2018-09-24 18:00:27 +0200}, + Date-Modified = {2018-09-24 18:00:52 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(93)89079-W}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {299--306}, + Title = {Laser-Induced Phosphorescence of Jet-Cooled Pyrimidine}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149389079W}, + Volume = {208}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149389079W}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)89079-W}} + +@article{Mou91, + Author = {Moule,D. C. and Smeyers,Y. G. and Senent,M. L. and Clouthier,D. J. and Karolczak,J. and Judge,R. H.}, + Date-Added = {2018-09-24 17:17:21 +0200}, + Date-Modified = {2018-09-24 17:18:44 +0200}, + Doi = {10.1063/1.460871}, + Eprint = {https://doi.org/10.1063/1.460871}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {3137--3146}, + Title = {An Analysis of the Methyl Rotation Dynamics in the $S_0 (\tilde{X}^1A_1)$ and $T_1 (\tilde{a} ^3A_2)$ States of Thioacetone, (CH$_3$)$_2$CS and (CD$_3$)$_2$CS from Pyrolysis Jet Spectra}, + Url = {https://doi.org/10.1063/1.460871}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.460871}} + +@article{Liv71, + Author = {D.T. Livak and K.K. Innes}, + Date-Added = {2018-09-24 17:05:33 +0200}, + Date-Modified = {2018-09-24 17:05:55 +0200}, + Doi = {https://doi.org/10.1016/0022-2852(71)90282-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {115--122}, + Title = {A Triplet-Singlet Transition of $s$-Tetrazine}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285271902827}, + Volume = {39}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285271902827}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(71)90282-7}} + +@article{Yos96, + Author = {Yoshii, Takayasu and Kiritani, Masahide and Hirota, Noboru and Baba, Masaaki}, + Date-Added = {2018-09-23 19:32:32 +0200}, + Date-Modified = {2018-09-23 19:32:47 +0200}, + Doi = {10.1021/jp951742v}, + Eprint = {https://doi.org/10.1021/jp951742v}, + Journal = {J. Phys. Chem.}, + Number = {9}, + Pages = {3354--3358}, + Title = {Radiative and Nonradiative Processes in the Excited States of Jet-Cooled Oxalyl Chloride}, + Url = {https://doi.org/10.1021/jp951742v}, + Volume = {100}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp951742v}} + +@article{Ott99c, + Author = {Ch Ottinger and T Winkler}, + Date-Added = {2018-09-23 19:29:20 +0200}, + Date-Modified = {2018-09-23 19:30:28 +0200}, + Doi = {https://doi.org/10.1016/S0009-2614(99)01103-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {411--420}, + Title = {The Vibrational Level Structure of Trans-Glyoxal in the $T_1$ ($^3A_u$) State}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261499011033}, + Volume = {314}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261499011033}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(99)01103-3}} + +@article{Yak93, + Abstract = {Vapor-state absorption spectra have been recorded for acetyl fluoride and acetyl chloride and also for deuterated derivatives with path lengths up to 40 m. The origins of the S1{\textleftarrow}S0 transitions have been derived, together with the torsional-vibration energy levels in the ground state S0 and excited singlet state S1. Fitting the calculated and observed rotational contours of the vibronic bands has been used to estimate the geometrical parameters in the S1 states. The carbonyl groups in the S1 states are nonplanar. The internal-rotation potentials have been determined for acetyl fluoride and acetyl chloride in the S1 and S0 states. The relative intensities of the torsional transitions in those states indicate that the minima in the potential energy are appreciably displaced along the torsional coordinate in the S0 and S1 states.}, + Author = {Yakovlev, N. N. and Godunov, I. A.}, + Date-Added = {2018-09-23 17:59:12 +0200}, + Date-Modified = {2018-09-23 17:59:53 +0200}, + Day = {01}, + Doi = {10.1007/BF00745397}, + Issn = {1573-8779}, + Journal = {J. Struct. Chem.}, + Month = {Jan}, + Number = {1}, + Pages = {22--26}, + Title = {Vibronic Spectra and $S_1$ Excited Electronic State Molecular Structures for Acetyl Chloride and Acetyl Fluoride}, + Url = {https://doi.org/10.1007/BF00745397}, + Volume = {34}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00745397}} + +@article{Yoo99, + Author = {Yoon,Min-Chul and Choi,Young S. and Kim,Sang Kyu}, + Date-Added = {2018-09-23 17:29:00 +0200}, + Date-Modified = {2018-09-23 17:29:31 +0200}, + Doi = {10.1063/1.478622}, + Eprint = {https://doi.org/10.1063/1.478622}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {7185--7191}, + Title = {Fluorescence Excitation Spectroscopic Study of the Jet-Cooled Acetyl Cyanide}, + Url = {https://doi.org/10.1063/1.478622}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478622}} + +@article{Jud87, + Author = {Judge,R. H. and Moule,D. C. and Bruno,A. E. and Steer,R. P.}, + Date-Added = {2018-09-23 16:51:51 +0200}, + Date-Modified = {2018-10-22 17:21:50 +0200}, + Doi = {10.1063/1.453554}, + Eprint = {https://doi.org/10.1063/1.453554}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {60--67}, + Title = {Thiocarbonyl Spectroscopy: Methyl Torsional Vibrations and Internal Rotational Barriers of Thioacetaldehyde in its $\tilde{a} ^3A^{''}$ and $\tilde{X} ^1A^{'}$ States}, + Url = {https://doi.org/10.1063/1.453554}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.453554}} + +@article{Spa86, + Author = {Spangler,Lee H. and Pratt,David W.}, + Date-Added = {2018-09-23 16:20:18 +0200}, + Date-Modified = {2018-09-23 16:21:06 +0200}, + Doi = {10.1063/1.449965}, + Eprint = {https://doi.org/10.1063/1.449965}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4789--4796}, + Title = {Laserâ€Induced Phosphorescence Spectroscopy in Supersonic Jets. The Lowest Triplet States of Glyoxal, Methylglyoxal, and Biacetyl}, + Url = {https://doi.org/10.1063/1.449965}, + Volume = {84}, + Year = {1986}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.449965}} + +@article{Hla13, + Author = {Hlavacek,Nikolaus C. and McAnally,Michael O. and Drucker,Stephen}, + Date-Added = {2018-09-23 12:38:10 +0200}, + Date-Modified = {2018-09-23 12:39:02 +0200}, + Doi = {10.1063/1.4789793}, + Eprint = {https://doi.org/10.1063/1.4789793}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {064303}, + Title = {Lowest Triplet $(n,\pi^\star)$ Electronic State of Acrolein: Determination of Structural Parameters by Cavity Ringdown Spectroscopy and Quantum-Chemical Methods}, + Url = {https://doi.org/10.1063/1.4789793}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4789793}} + +@article{Alv71, + Author = {A.C.P. Alves and J. Christoffersen and J.M. Hollas}, + Date-Added = {2018-09-23 12:26:28 +0200}, + Date-Modified = {2018-09-23 12:27:00 +0200}, + Doi = {10.1080/00268977100100601}, + Eprint = {https://doi.org/10.1080/00268977100100601}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {625--644}, + Publisher = {Taylor & Francis}, + Title = {Near Ultra-Violet Spectra of the $s$-Trans and a Second Rotamer of Acrolein Vapour}, + Url = {https://doi.org/10.1080/00268977100100601}, + Volume = {20}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268977100100601}} + +@article{Mou85, + Author = {Moule, D. C. and Ng, K. H. K.}, + Date-Added = {2018-09-22 13:58:39 +0200}, + Date-Modified = {2018-09-22 13:59:13 +0200}, + Doi = {10.1139/v85-236}, + Eprint = {https://doi.org/10.1139/v85-236}, + Journal = {Can. J. Chem.}, + Number = {7}, + Pages = {1378--1381}, + Title = {The Conformational Changes Accompanying the Triplet--Singlet Electronic Excitation of Qcetaldehyde, CH$_3$CHO}, + Url = {https://doi.org/10.1139/v85-236}, + Volume = {63}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1139/v85-236}} + +@article{Liu95, + Author = {Liu,H. and Lim,E. C. and Judge,R. H. and Moule,D. C.}, + Date-Added = {2018-09-21 19:41:41 +0200}, + Date-Modified = {2018-10-16 10:05:48 +0200}, + Doi = {10.1063/1.469479}, + Eprint = {https://doi.org/10.1063/1.469479}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4315--4320}, + Title = {The Hybrid Rotational Components in the $0_0^0$ Origin Band of the $\tilde{A} A'(S_1) \leftarrow \tilde{X} A' (S_0)$ Transition in Acetaldehyde}, + Url = {https://doi.org/10.1063/1.469479}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469479}} + +@article{Gri11b, + Author = {Grimminger,Robert A. and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2018-09-17 08:00:48 +0200}, + Date-Modified = {2020-03-09 13:17:30 +0100}, + Doi = {10.1063/1.3662416}, + Eprint = {https://doi.org/10.1063/1.3662416}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214306}, + Title = {Heavy Atom Nitroxyl Radicals. V. An Experimental and \emph{ab initio} Study of the Previously Unknown H$_2$PS Free Radical}, + Url = {https://doi.org/10.1063/1.3662416}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3662416}} + +@article{Gha11, + Author = {Gharaibeh,Mohammed A. and Clouthier,Dennis J. and Tarroni,Riccardo}, + Date-Added = {2018-09-17 07:59:59 +0200}, + Date-Modified = {2020-03-09 13:18:04 +0100}, + Doi = {10.1063/1.3664903}, + Eprint = {https://doi.org/10.1063/1.3664903}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214307}, + Title = {Heavy Atom Nitroxyl Radicals. VI. The Electronic Spectrum of Jet-Cooled H$_2$PO, the Prototypical Phosphoryl Free Radical}, + Url = {https://doi.org/10.1063/1.3664903}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3664903}} + +@article{Chh13, + Author = {Rabi Chhantyal-Pun and Ming-Wei Chen and Terry A. Miller}, + Date-Added = {2018-09-15 17:15:26 +0200}, + Date-Modified = {2018-09-25 13:15:18 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2012.11.009}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {64--71}, + Title = {Laser Induced Fluorescence Study of the $\tilde{B}--\tilde{X}$ Transition of FCH$_2$CH$_2$O}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412013000}, + Volume = {555}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412013000}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.11.009}} + +@article{Tak13b, + Author = {Kana Takematsu and Nathan C. Eddingsaas and David J. Robichaud and Mitchio Okumura}, + Date-Added = {2018-09-15 16:42:08 +0200}, + Date-Modified = {2018-09-15 16:42:26 +0200}, + Doi = {https://doi.org/10.1016/j.cplett.2012.10.088}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {57--63}, + Title = {Spectroscopic studies of the Jahn-Teller effect in the {\~A}2E″ state of the nitrate radical NO3}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412012870}, + Volume = {555}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412012870}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.10.088}} + +@article{God09, + Author = {I.A. Godunov and N.N. Yakovlev and S.I. Bokarev and A.V. Abramenkov and D.V. Maslov}, + Date-Added = {2018-09-11 17:18:34 +0200}, + Date-Modified = {2018-09-11 17:20:08 +0200}, + Doi = {https://doi.org/10.1016/j.jms.2009.02.019}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {Oxalyl chloride, Vibronic spectra, Internal rotation}, + Number = {1}, + Pages = {39--44}, + Title = {Vibronic Spectra, Ab Initio Calculations, and Structures of Conformationally Non-Rigid Molecules of Oxalyl Halides in the Ground and Lowest Excited Electronic States. Part I: Reanalysis of the 3680 \AA and 4100 \AA Absorption Systems of Oxalyl Chloride}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285209000496}, + Volume = {255}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285209000496}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jms.2009.02.019}} + +@article{Dup11, + Author = {Dupr\'e, Patrick}, + Date-Added = {2018-09-11 16:09:23 +0200}, + Date-Modified = {2018-09-11 16:10:10 +0200}, + Doi = {10.1063/1.3599954}, + Eprint = {https://doi.org/10.1063/1.3599954}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244309}, + Title = {Internal Rotation: Single Diagonalization Approach Versus Standard Approaches, Application to the Methyl Peroxy Radical $\tilde{A} \leftarrow \tilde{X}$Transition}, + Url = {https://doi.org/10.1063/1.3599954}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3599954}} + +@article{Wys01, + Author = {Wyss,Muriel and Riaplov,Evgueni and Maier,John P.}, + Date-Added = {2018-09-11 16:05:42 +0200}, + Date-Modified = {2018-09-11 16:06:38 +0200}, + Doi = {10.1063/1.1367394}, + Eprint = {https://doi.org/10.1063/1.1367394}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10355--10361}, + Title = {Electronic and Infrared Spectra of H$_2$C$_3$H$^+$ and Cyclic C$_3$H$_3^+$ in Neon Matrices}, + Url = {https://doi.org/10.1063/1.1367394}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1367394}} + +@article{Jin15, + Author = {Jin,Bing and Sheridan,Phillip M. and Clouthier,Dennis J.}, + Date-Added = {2018-09-08 19:08:01 +0200}, + Date-Modified = {2018-09-08 19:08:36 +0200}, + Doi = {10.1063/1.4915126}, + Eprint = {https://doi.org/10.1063/1.4915126}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124301}, + Title = {Applied Quantum Chemistry: Spectroscopic Detection and Characterization of the F$_2$BS and Cl$_2$BS Free Radicals in the Gas Phase}, + Url = {https://doi.org/10.1063/1.4915126}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4915126}} + +@article{Gri14, + Author = {Grimminger,Robert and Sheridan,Phillip M. and Clouthier,Dennis J.}, + Date-Added = {2018-09-08 18:51:31 +0200}, + Date-Modified = {2018-09-08 18:52:10 +0200}, + Doi = {10.1063/1.4871010}, + Eprint = {https://doi.org/10.1063/1.4871010}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164302}, + Title = {An Experimental and Ab Initio Study of the Electronic Spectrum of the Jet-Cooled F$_2$BO Free Radical}, + Url = {https://doi.org/10.1063/1.4871010}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4871010}} + +@article{Tho10, + Author = {Thomas, Phillip S. and Chhantyal-Pun, Rabi and Kline, Neal D. and Miller, Terry A.}, + Date-Added = {2018-09-06 09:51:58 +0200}, + Date-Modified = {2018-09-06 09:52:19 +0200}, + Doi = {10.1063/1.3352976}, + Eprint = {https://doi.org/10.1063/1.3352976}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114302}, + Title = {The {\~A}-X̃ absorption of vinoxy radical revisited: Normal and Herzberg--Teller bands observed via cavity ringdown spectroscopy}, + Url = {https://doi.org/10.1063/1.3352976}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3352976}} + +@article{Alc99, + Author = {Alconcel, Leah S. and Deyerl, Hans-J{\"u}rgen and Zengin, Veysel and Continetti, Robert E.}, + Date-Added = {2018-09-06 08:01:21 +0200}, + Date-Modified = {2018-09-06 08:01:35 +0200}, + Doi = {10.1021/jp992126s}, + Eprint = {https://doi.org/10.1021/jp992126s}, + Journal = {J. Phys. Chem. A}, + Number = {46}, + Pages = {9190--9194}, + Title = {Structure and Energetics of Vinoxide and the X(2A` `) and A(2A`) Vinoxy Radicals}, + Url = {https://doi.org/10.1021/jp992126s}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp992126s}} + +@article{Bro97b, + Author = {Brock,L. R. and Rohlfing,Eric A.}, + Date-Added = {2018-09-06 07:38:19 +0200}, + Date-Modified = {2018-09-06 07:39:15 +0200}, + Doi = {10.1063/1.474091}, + Eprint = {https://doi.org/10.1063/1.474091}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {10048--10065}, + Title = {Spectroscopic Studies of the $\tilde{B} ^2A" - \tilde{X} ^2A"$ System of the Jet-Cooled Vinoxy Radical}, + Url = {https://doi.org/10.1063/1.474091}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.474091}} + +@article{Pus01, + Author = {Pushkarsky,Michael B. and Mann,Aaron M. and Yeston,Jake S. and Moore,C. Bradley}, + Date-Added = {2018-09-02 10:58:14 +0200}, + Date-Modified = {2018-09-02 10:58:36 +0200}, + Doi = {10.1063/1.1416495}, + Eprint = {https://doi.org/10.1063/1.1416495}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10738--10744}, + Title = {Electronic Spectroscopy of Jet-Cooled Vinyl Radical}, + Url = {https://doi.org/10.1063/1.1416495}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1416495}} + +@article{Nak12b, + Author = {Nakajima,Masakazu and Miyoshi,Akira and Sumiyoshi,Yoshihiro and Endo,Yasuki}, + Date-Added = {2018-09-02 10:56:10 +0200}, + Date-Modified = {2018-09-02 10:57:25 +0200}, + Doi = {10.1063/1.4708809}, + Eprint = {https://doi.org/10.1063/1.4708809}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184311}, + Title = {Electronic Spectra of the Jet-Cooled 1-Methylvinylthio Radical}, + Url = {https://doi.org/10.1063/1.4708809}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4708809}} + +@article{Liv79, + Author = {Liverman,M. G. and Beck,S. M. and Monts,D. L. and Smalley,R. E.}, + Date-Added = {2018-08-31 17:58:13 +0000}, + Date-Modified = {2018-08-31 18:00:11 +0000}, + Doi = {10.1063/1.437221}, + Eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.437221}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {192--198}, + Title = {Fluorescence Excitation Spectrum of the $^1A_u (n\pi) \leftarrow ^1A_g$ (0--0) Band Of Oxalyl Fluoride in a Pulsed Supersonic Free Jet}, + Url = {https://aip.scitation.org/doi/abs/10.1063/1.437221}, + Volume = {70}, + Year = {1979}, + Bdsk-Url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.437221}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.437221}} + +@article{Ric08, + Author = {Richmond, Craig and Tao, Chong and Mukarakate, Calvin and Fan, Haiyan and Nauta, Klaas and Schmidt, Timothy W. and Kable, Scott H. and Reid, Scott A.}, + Date-Added = {2018-08-25 09:30:40 +0000}, + Date-Modified = {2020-01-02 08:23:24 +0100}, + Doi = {10.1021/jp806944q}, + Eprint = {https://doi.org/10.1021/jp806944q}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {11355--11362}, + Title = {Unraveling the $\tilde{A} ^1B_1 \leftarrow \tilde{X} ^1A_1$ Spectrum of CCl$_2$: The Renner--Teller Effect, Barrier to Linearity, and Vibrational Analysis Using an Effective Polyad Hamiltonian}, + Url = {https://doi.org/10.1021/jp806944q}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp806944q}} + +@article{Tac02, + Author = {Tackett, Brandon S. and Clouthier, Dennis J.}, + Date-Added = {2018-08-20 19:15:21 +0000}, + Date-Modified = {2020-01-08 17:29:04 +0100}, + Doi = {10.1063/1.1521130}, + Eprint = {https://doi.org/10.1063/1.1521130}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {10604--10612}, + Title = {HPO Does not Follow Walsh's rules! Improved Molecular Structures from the Spectroscopy of Jet-Cooled HPO and DPO}, + Url = {https://doi.org/10.1063/1.1521130}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1521130}} + +@article{Gri13b, + Author = {Grimminger,Robert and Clouthier,Dennis J. and Tarroni,Riccardo and Wang,Zhong and Sears,Trevor J.}, + Date-Added = {2018-08-20 19:05:53 +0000}, + Date-Modified = {2018-10-25 09:54:10 +0200}, + Doi = {10.1063/1.4827099}, + Eprint = {https://doi.org/10.1063/1.4827099}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174306}, + Title = {An Experimental and Theoretical Study of the Electronic Spectrum of HPS, a Second row HNO Analog}, + Url = {https://doi.org/10.1063/1.4827099}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4827099}} + +@article{Bor07d, + Abstract = {Described herein are the high resolution fluorescence excitation spectra of 1 : 1 complexes of benzonitrile with water{,} ammonia{,} methanol{,} acetonitrile{,} and benzonitrile itself in the gas phase. Analyses of these spectra yield the equilibrium geometries of each species in both the ground and excited electronic states{,} and therefore provide information about the intermolecular interactions that are responsible for holding them together{,} in the absence of perturbing solvent molecules. In all cases{,} the determined structure corresponds to the one expected on the basis of interacting dipole moments; in some cases{,} significant internal motions of one component relative to the other{,} leading to a time-varying dipole field{,} also has been observed.}, + Author = {Borst, David R. and Pratt, David W. and Sch{\"a}fer, Martin}, + Date-Added = {2018-08-13 14:26:18 +0000}, + Date-Modified = {2018-08-13 14:26:45 +0000}, + Doi = {10.1039/B705679F}, + Issue = {32}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4563--4571}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular recognition in the gas phase. Dipole-bound complexes of benzonitrile with water{,} ammonia{,} methanol{,} acetonitrile{,} and benzonitrile itself}, + Url = {http://dx.doi.org/10.1039/B705679F}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B705679F}} + +@article{Qu18, + Author = {Qu, Chen and Yu, Qi and Van Hoozen, Brian L. and Bowman, Joel M. and Vargas-Hern{\'a}ndez, Rodrigo A.}, + Date-Added = {2018-07-18 09:19:15 +0000}, + Date-Modified = {2018-07-18 09:19:38 +0000}, + Doi = {10.1021/acs.jctc.8b00298}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00298}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3381--3396}, + Title = {Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces}, + Url = {https://doi.org/10.1021/acs.jctc.8b00298}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00298}} + +@article{Kry15, + Abstract = {Aromaticity/aromatic belongs to one of the most useful and popular terms in organic chemistry and related fields. However, aromaticity is not an unambiguous term; therefore, its definition is enumerative. The criteria are based on energy (increased stability), molecular geometry (very low bond lengths alternation), magnetism (induction of the diatropic ring current by external magnetic field) and reactivity (tendency to maintain $\pi$-electron structure in chemical reactions). The energetic criterion is based on resonance energy and aromatic stabilization energy, whereas harmonic oscillator model of aromaticity---on molecular geometry. Magnetism-based criteria are illustrated by local indicators (for individual rings): nucleus independent chemical shifts and proton nuclear magnetic resonance chemical shifts as well as the global aromaticity index---exaltation of the magnetic susceptibility. For selected homo- and hetero-cyclic compounds, illustrative data are presented in tables, which allow the comparison of the above-mentioned indices. Finally, examples of agreements or disagreements between these various aromaticity indices are presented for few representative cases.}, + Author = {Krygowski, T. M. and Szatylowicz, H.}, + Date-Added = {2018-07-09 07:25:38 +0000}, + Date-Modified = {2018-07-09 07:26:00 +0000}, + Day = {10}, + Doi = {10.1007/s40828-015-0012-2}, + Issn = {2199-3793}, + Journal = {ChemTexts}, + Number = {3}, + Pages = {12}, + Title = {Aromaticity: what does it mean?}, + Url = {https://doi.org/10.1007/s40828-015-0012-2}, + Volume = {1}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1007/s40828-015-0012-2}} + +@misc{zzz-Y-ACP, + Date-Added = {2018-07-09 06:33:57 +0000}, + Date-Modified = {2018-07-09 06:36:10 +0000}, + Note = {To see if this unusual behavior is related to range-separation, we have computed the PCM-TD-DFT values with the M06 family of global hybrids. For this family, the wavelength of the first significantly dipole-allowed transition increases as well with increasing exact exchange: M06-L(0\%): 834 nm, M06(27\%): 838 nm, M06-2X(54\%): 858 nm, and M06-HF(100\%): 995 nm.}} + +@article{Mou93, + Author = {Moule, D.C. and Chantranupong, L. and Judge, R.H. and Clouthier, D.J.}, + Date-Added = {2018-07-01 07:27:00 +0000}, + Date-Modified = {2018-07-01 07:27:51 +0000}, + Doi = {10.1139/v93-212}, + Eprint = {https://doi.org/10.1139/v93-212}, + Journal = {Can. J. Chem.}, + Number = {10}, + Pages = {1706--1712}, + Title = {Ab initio Predictions of the Zero Field Splittings and the Singlet--Triplet Transition Strengths for the $n\rightarrow\pi^\star$ Transition of Selenoformaldehyde}, + Url = {https://doi.org/10.1139/v93-212}, + Volume = {71}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1139/v93-212}} + +@article{Joo95, + Author = {Joo,Duckâ€Lae and Clouthier,Dennis J. and Judge,R. H. and Moule,D. C.}, + Date-Added = {2018-07-01 07:15:01 +0000}, + Date-Modified = {2018-07-01 07:16:26 +0000}, + Doi = {10.1063/1.469047}, + Eprint = {https://doi.org/10.1063/1.469047}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {7351--7358}, + Title = {Very Large Zero Field Splittings in the Triplet State of an Asymmetric Top: Rotational Analysis and Zeeman Effects in the 820 nm $\tilde{a} ^3A_2 -- \tilde{X} ^1A_1$ Band System of Selenoformaldehyde}, + Url = {https://doi.org/10.1063/1.469047}, + Volume = {102}, + Year = {1995}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.469047}} + +@article{Joo00, + Author = {Joo,Duck-Lae and Clouthier,Dennis J. and Judge,R. H.}, + Date-Added = {2018-07-01 07:12:07 +0000}, + Date-Modified = {2018-07-01 07:17:01 +0000}, + Doi = {10.1063/1.480827}, + Eprint = {https://doi.org/10.1063/1.480827}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2285--2291}, + Title = {Experimental Proof of the Case (ab) Coupling Hypothesis in the First Excited Triplet State of Selenoformaldehyde (H$_2$C=Se)}, + Url = {https://doi.org/10.1063/1.480827}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.480827}} + +@article{Gli91, + Author = {Glinski, R. J. and Taylor, C. D. and Martin, H. R.}, + Date-Added = {2018-07-01 07:05:18 +0000}, + Date-Modified = {2018-07-01 07:06:34 +0000}, + Journal = {J. Phys. Chem.}, + Pages = {6159--6162}, + Title = {Chemiluminescence Spectra of Thioformaldehyde and Selenoformaldehyde}, + Volume = {95}, + Year = {1991}} + +@article{Kly03, + Abstract = {Excited-state intramolecular proton transfer (ESIPT) in 3-hydroxyflavone dyes allows us to record{,} in addition to common spectroscopic parameters{,} the positions of absorption ([small nu]abs) and emission ([small nu]N*) maxima{,} two new parameters: the position of the emission maximum of the ESIPT product T* state ([small nu]T*) and the intensity ratio of the two emission bands (IN*/IT*). An attempt was made to find a correlation between these parameters and physicochemical characteristics of microenvironment: polarity f(?){,} electronic polarizability f(n) and H-bond donor ability. A detailed spectroscopic study of 4[prime or minute]-diethylamino-3-hydroxyflavone in a set of 21 representative solvents demonstrates that the Stokes shift of the N* band ([small nu]abs - [small nu]N*) correlates strongly with the Lippert function L = f(?) - f(n){,} and this correlation does not depend on the effects of intermolecular H-bonding{,} while the correlation of log(IN*/IT*) with polarity f(?) can be represented by linear functions that are different for protic and aprotic environments. Cross-correlation analysis of the spectroscopic parameters provides criteria to distinguish specific (H-bonding and other) from universal probe interactions with the environment. We suggest an algorithm{,} which uses four spectroscopic parameters [small nu]abs{,} [small nu]N*{,} [small nu]T* and log(IN*/IT*) to provide a simultaneous estimation of three microenvironment characteristics: f(?){,} f(n) and H-bond donor ability. An application of this algorithm in the studies of binary solvent mixtures{,} reverse micelles and binding sites of proteins demonstrates the power of this approach and suggests a unique possibility to develop a new generation of fluorescence probes and labels in the 3-hydroxyflavone family for studying complex microheterogeneous systems in physical chemistry{,} colloid chemistry and the biological sciences.}, + Author = {Klymchenko, Andrey S. and Demchenko, Alexander P.}, + Date-Added = {2018-06-19 15:27:23 +0000}, + Date-Modified = {2018-06-19 15:27:34 +0000}, + Doi = {10.1039/B210352D}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {461--468}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiparametric probing of intermolecular interactions with fluorescent dye exhibiting excited state intramolecular proton transfer}, + Url = {http://dx.doi.org/10.1039/B210352D}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B210352D}} + +@article{For93, + Author = {Sebasti{\~a}o J. Formosinho and Lu{\'\i}s G. Arnaut}, + Date-Added = {2018-06-19 15:26:04 +0000}, + Date-Modified = {2018-06-19 15:26:16 +0000}, + Doi = {https://doi.org/10.1016/1010-6030(93)80158-6}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Number = {1}, + Pages = {21--48}, + Title = {Excited-state proton transfer reactions II. Intramolecular reactions}, + Url = {http://www.sciencedirect.com/science/article/pii/1010603093801586}, + Volume = {75}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/1010603093801586}, + Bdsk-Url-2 = {https://doi.org/10.1016/1010-6030(93)80158-6}} + +@article{Wel61, + Author = {Weller, A.}, + Date-Added = {2018-06-19 15:19:01 +0000}, + Date-Modified = {2018-11-19 15:51:57 +0100}, + Journal = {Prog. React. Kinet. Mech.}, + Pages = {187--213}, + Title = {Fast Reactions Of Excited Molecules}, + Volume = {1}, + Year = {1961}} + +@article{Lu16, + Author = {Lu, Hua and Kobayashi, Nagao}, + Date-Added = {2018-06-14 10:20:05 +0000}, + Date-Modified = {2018-06-14 10:20:18 +0000}, + Doi = {10.1021/acs.chemrev.5b00588}, + Eprint = {https://doi.org/10.1021/acs.chemrev.5b00588}, + Journal = {Chem. Rev.}, + Number = {10}, + Pages = {6184--6261}, + Title = {Optically Active Porphyrin and Phthalocyanine Systems}, + Url = {https://doi.org/10.1021/acs.chemrev.5b00588}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.5b00588}} + +@article{Szy17, + Author = {Szyszko, Bartosz and Bia{\l}ek, Micha{\l} J. and Pacholska-Dudziak, Ewa and Latos-Gra{\.z}y{\'n}ski, Lechos{\l}aw}, + Date-Added = {2018-06-13 12:35:03 +0000}, + Date-Modified = {2018-06-13 12:35:16 +0000}, + Doi = {10.1021/acs.chemrev.6b00423}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00423}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2839--2909}, + Title = {Flexible Porphyrinoids}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00423}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00423}} + +@article{Ito16, + Abstract = {Calixarenes have been widely utilized in all facets of supramolecular chemistry over the past four decades. As a new variety in the calixarene family{,} the nitrogen-bridged calixaromatics{,} namely aza[1n]cyclophanes{,} have been emerging as macrocyclic host molecules. However{,} that is not the whole picture at all: a wealth of two- and/or three-dimensionally networked molecular structures due to ortho-{,} meta-{,} and para-phenylene-bridging modes creates diverse charge distributions as well as multi-spin alignments depending on their oxidation states. This review article will provide a summary of research into the macrocyclic oligoarylamines with a variety of arene-bridged patterns and their various features as hole- and spin-containing scaffolds.}, + Author = {Ito, Akihiro}, + Date-Added = {2018-06-13 12:34:35 +0000}, + Date-Modified = {2018-06-13 12:34:42 +0000}, + Doi = {10.1039/C6TC00973E}, + Issue = {21}, + Journal = {J. Mater. Chem. C}, + Pages = {4614--4625}, + Publisher = {The Royal Society of Chemistry}, + Title = {Macrocyclic oligoarylamines as hole- and spin-containing scaffolds for molecule-based electronics}, + Url = {http://dx.doi.org/10.1039/C6TC00973E}, + Volume = {4}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6TC00973E}} + +@article{Las15b, + Abstract = {Benziporphyrins were first discovered over 20 years ago. Although initially they were considered to be a chemical curiosity{,} a wide range of benzene-containing porphyrinoid systems are now known that exhibit intriguing spectroscopic{,} structural and chemical properties. These systems can often generate stable organometallic derivatives{,} and have been shown to have applications in the development of chemical sensors and in molecular recognition studies. The characteristics of these porphyrinoid macrocycles vary from nonaromatic to highly aromatic systems{,} and in a few cases antiaromatic structures are formed. The variations in aromatic character are insightful and provide a deeper understanding of aromaticity and conjugation in porphyrinoid structures. In this review{,} the synthesis and properties of benziporphyrinoid systems is presented with a particular emphasis on the variations in aromatic characteristics.}, + Author = {Lash, Timothy D.}, + Date-Added = {2018-06-13 12:33:53 +0000}, + Date-Modified = {2018-06-13 12:34:02 +0000}, + Doi = {10.1039/C5OB00892A}, + Issue = {29}, + Journal = {Org. Biomol. Chem.}, + Pages = {7846--7878}, + Publisher = {The Royal Society of Chemistry}, + Title = {Benziporphyrins{,} a unique platform for exploring the aromatic characteristics of porphyrinoid systems}, + Url = {http://dx.doi.org/10.1039/C5OB00892A}, + Volume = {13}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5OB00892A}} + +@article{Tan15, + Abstract = {Conjugated porphyrin arrays that possess delocalised electronic networks have{,} for the most part{,} been assembled by using alkene or alkyne type bridging units or by directly connecting individual porphyrin chromophores with multiple bonds to form fused porphyrin arrays. Throughout the last two decades{,} such conjugated porphyrin arrays have been actively explored due to their attractive electronic{,} optical and electrochemical properties. This review aims to cover the multitude of synthetic methodologies that have been developed for the construction of conjugated porphyrin arrays as well as to summarise their structure-property relationships and use in various applications such as near infrared (NIR) dyes{,} nonlinear optical materials and electron-conducting molecular wires.}, + Author = {Tanaka, Takayuki and Osuka, Atsuhiro}, + Date-Added = {2018-06-13 12:32:56 +0000}, + Date-Modified = {2018-06-13 12:33:53 +0000}, + Doi = {10.1039/C3CS60443H}, + Issue = {4}, + Journal = {Chem. Soc. Rev.}, + Pages = {943--969}, + Publisher = {The Royal Society of Chemistry}, + Title = {Conjugated porphyrin arrays: synthesis{,} properties and applications for functional materials}, + Url = {http://dx.doi.org/10.1039/C3CS60443H}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CS60443H}} + +@article{Tor07, + Abstract = {Phthalocyanines are versatile building blocks for fabricating materials at the nanometer scale. These colored macrocycles exhibit fascinating physical properties which arise from their delocalized [small pi]-electronic structure. This article describes why these molecules are targets for different scientific purposes and technological applications.}, + Author = {de la Torre, Gema and Claessens, Christian G. and Torres, Tomas}, + Date-Added = {2018-06-13 12:32:40 +0000}, + Date-Modified = {2018-06-13 12:32:52 +0000}, + Doi = {10.1039/B614234F}, + Issue = {20}, + Journal = {Chem. Commun.}, + Pages = {2000--2015}, + Publisher = {The Royal Society of Chemistry}, + Title = {Phthalocyanines: old dyes{,} new materials. Putting color in nanotechnology}, + Url = {http://dx.doi.org/10.1039/B614234F}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B614234F}} + +@article{Pao17, + Author = {Paolesse, Roberto and Nardis, Sara and Monti, Donato and Stefanelli, Manuela and Di Natale, Corrado}, + Date-Added = {2018-06-13 12:31:42 +0000}, + Date-Modified = {2018-06-13 12:31:54 +0000}, + Doi = {10.1021/acs.chemrev.6b00361}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00361}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2517--2583}, + Title = {Porphyrinoids for Chemical Sensor Applications}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00361}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00361}} + +@article{Las17, + Author = {Lash, Timothy D.}, + Date-Added = {2018-06-13 12:30:39 +0000}, + Date-Modified = {2018-06-13 12:32:02 +0000}, + Doi = {10.1021/acs.chemrev.6b00326}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00326}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {2313--2446}, + Title = {Carbaporphyrinoid Systems}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00326}, + Volume = {117}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00326}} + +@article{Pas18, + Abstract = {A series of N-substituted diamino-benzoquinone diimines featuring tunable aryl electron-withdrawing functions were synthesized. For the first time{,} the subtle variation of electronic richness allows controlling the canonical vs. zwitterionic equilibrium through the tuning of an intramolecular proton transfer. The establishment of a ground-state zwitterionic electronic structure{,} in lieu of the canonical one{,} within a monocyclic architecture is evidenced by the X-ray structure of one compound (4) and the telltale absorption spectra of the whole series that display an unexpected signature at low energy (ca. 700 nm). The evolution of this peculiar band is concomitant with the electron-withdrawing strength of the aryl substituents and theoretical calculations highlight that this band can be attributed to a charge transfer transition from the anionic cyanine towards the cationic cyanine. Finally{,} such a color change is advantageously used for the rapid and naked-eye detection of N{,}N-dimethylformamide using 3a as a vapochromic material. This latter experiment shows the first case of intramolecular solid-state proton transfer occurring in a polar environment.}, + Author = {Pascal, Simon and Lavaud, Lucien and Azarias, Cloe and Canard, Gabriel and Giorgi, Michel and Jacquemin, Denis and Siri, Olivier}, + Date-Added = {2018-06-13 12:29:01 +0000}, + Date-Modified = {2019-08-31 16:00:46 +0200}, + Doi = {10.1039/C8QM00171E}, + Journal = {Mater. Chem. Front.}, + Pages = {1618--1625}, + Publisher = {The Royal Society of Chemistry}, + Title = {Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism}, + Url = {http://dx.doi.org/10.1039/C8QM00171E}, + Volume = {2}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8QM00171E}} + +@article{Che05e, + Author = {Chen, Zhongfang and Wannere, Chaitanya S and Corminboeuf, Cl{\'e}mence and Puchta, Ralph and Schleyer, Paul von Ragu{\'e}}, + Date-Added = {2018-06-06 08:50:59 +0000}, + Date-Modified = {2018-06-06 08:51:31 +0000}, + Journal = {Chem. Rev.}, + Number = {10}, + Pages = {3842--3888}, + Publisher = {ACS Publications}, + Title = {Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion}, + Volume = {105}, + Year = {2005}} + +@article{Sch96, + Author = {Schleyer, Paul von Ragu{\'e} and Maerker, Christoph and Dransfeld, Alk and Jiao, Haijun and van Eikema Hommes, Nicolaas J. 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Spectrosc.}, + Number = {1}, + Pages = {328--337}, + Title = {The Electronic Spectra and Vibrational Assignments of Carbonyl Chloride and Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285262900322}, + Volume = {8}, + Year = {1962}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285262900322}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(62)90032-2}} + +@article{Bab83, + Author = {Masaaki Baba and Ichiro Hanazaki}, + Date-Added = {2018-05-07 13:46:55 +0000}, + Date-Modified = {2018-05-07 13:47:42 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(83)87472-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {93--97}, + Title = {The $S_1, ^1A_2 (n,\pi^\star)$ State of Acetone in a Supersonic Nozzle Beam. Methyl Internal Rotation}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261483874727}, + Volume = {103}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261483874727}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(83)87472-7}} + +@article{Bab85, + Author = {Masaaki Baba and Ichiro Hanazaki and Umpei Nagashima}, + Date-Added = {2018-05-07 13:39:56 +0000}, + Date-Modified = {2018-05-09 14:39:00 +0000}, + Doi = {10.1063/1.448886}, + Eprint = {https://doi.org/10.1063/1.448886}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {3938--3947}, + Title = {The $S_1(n,\pi^\star)$ States of Acetaldehyde and Acetone in Supersonic Nozzle Beam: Methyl Internal Rotation and C=O Outâ€ofâ€plane Wagging}, + Url = {https://doi.org/10.1063/1.448886}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.448886}} + +@article{Hal97, + Author = {Joshua B. Halpern and Yuhui Huang}, + Date-Added = {2018-05-07 12:21:57 +0000}, + Date-Modified = {2018-05-09 15:23:54 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00185-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {71--86}, + Title = {Radiative Lifetimes, Fluorescence Quantum Yields and Photodissociation of the C$_2$N$_2$ ($A^1\Sigma_u^-$) and ($B^1\Delta_u$) States: Evidence for Sterically Hindered, Triplet Mediated Crossings to the ($X^1 \Sigma_g^+$) Ground State}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497001857}, + Volume = {222}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497001857}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00185-7}} + +@article{Ahm99, + Author = {Musahid Ahmed and Darcy S. Peterka and Arthur G. Suits}, + Date-Added = {2018-05-07 11:02:28 +0000}, + Date-Modified = {2018-05-07 11:03:11 +0000}, + Doi = {10.1063/1.478307}, + Eprint = {https://doi.org/10.1063/1.478307}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4248-4253}, + Title = {The pPhotodissociation of the Vinyl Radical (C$_2$H$_3$) at 243 nm Studied by Velocity Map Imaging}, + Url = {https://doi.org/10.1063/1.478307}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.478307}} + +@article{Foo73, + Author = {P.D. Foo and K.K. Innes}, + Date-Added = {2018-05-07 10:54:00 +0000}, + Date-Modified = {2018-05-07 10:54:21 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(73)87002-2}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {439--442}, + Title = {Spectrum of Acetylene: 1650--1950 \AA}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261473870022}, + Volume = {22}, + Year = {1973}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261473870022}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(73)87002-2}} + +@article{Kar91b, + Author = {Jerzy Karolczak and Dennis J. Clouthier and R.H. Judge and D.C. Moule}, + Date-Added = {2018-05-07 08:47:23 +0000}, + Date-Modified = {2018-05-09 15:18:46 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(91)90168-A}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {61--70}, + Title = {High-Resolution Absorption and Pyrolysis Jet Spectroscopy of the 0$^0_0$ Band of the $\tilde{A}^1A^" \leftarrow \tilde{X}^1A^" (n \rightarrow \pi^\star)$ Electronic Transition of Formyl Cyanide, HCOCN}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529190168A}, + Volume = {147}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529190168A}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(91)90168-A}} + +@article{Jud78, + Abstract = {The electronic absorption spectrum of thioformaldehyde has been recorded from 2200 to 1800 {\AA}. Four electronic transitions have been identified in the spectrum and have been assigned to the Ï€ → Ï€*, n → 4s, n → 4py and n → 4pz electron promotions.}, + Author = {R.H. Judge and C.R. Drury-Lessard and D.C. Moule}, + Date-Added = {2018-05-07 08:13:01 +0000}, + Date-Modified = {2018-05-07 08:13:21 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(78)80395-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {82--83}, + Title = {The Far Ultraviolet Spectrum of Thioformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261478803959}, + Volume = {53}, + Year = {1978}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261478803959}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(78)80395-9}} + +@article{Dix86, + Author = {R.N Dixon and C.M Western}, + Date-Added = {2018-05-07 07:34:30 +0000}, + Date-Modified = {2018-05-07 07:35:25 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(86)90276-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {74--81}, + Title = {The Optical Double Resonance Spectrum of the $\tilde{B}^1 A^1$ State pf Cl$_2$CS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285286902766}, + Volume = {115}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285286902766}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(86)90276-6}} + +@article{Fuj07, + Author = {Takashige Fujiwara and Edward C. Lim and David C. Moule}, + Date-Added = {2018-05-07 07:26:04 +0000}, + Date-Modified = {2018-05-07 07:26:57 +0000}, + Doi = {10.1063/1.2716390}, + Eprint = {https://doi.org/10.1063/1.2716390}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144304}, + Title = {Symmetry Segregation of the Vibronic Levels Within the $S_1 \leftarrow S_0$ System of Thiophosgene, Cl$_2$CS, by Optical-Optical Double Resonance Spectroscopy}, + Url = {https://doi.org/10.1063/1.2716390}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2716390}} + +@article{Clo80, + Author = {D.J. Clouthier and A.R. Knight and R.P. Steer and R.H. Judge and D.C. Moule}, + Date-Added = {2018-05-06 17:08:27 +0000}, + Date-Modified = {2018-05-06 17:09:20 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(80)90317-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {148--160}, + Title = {The $\tilde{B}(1A') \leftarrow \tilde{X}(1A')$ Spectrum of ClFCS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285280903173}, + Volume = {83}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285280903173}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(80)90317-3}} + +@article{Mey72, + Author = {J.A. Meyer and D.H. Stedman and D.W. Setser}, + Date-Added = {2018-05-04 05:34:59 +0000}, + Date-Modified = {2018-05-04 05:36:38 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(72)90100-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {206--218}, + Title = {The N$_2$($A^3\Sigma_u^+$) Sensitized C$_2$N$_2$($\tilde{a}^3\sigma^+ \rightarrow \tilde{X}^1 \Sigma_g^+$) Emission Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285272901002}, + Volume = {44}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285272901002}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(72)90100-2}} + +@article{Bre15, + Author = {Br{\'e}mond, {\'E}ric and Savarese, Marika and P{\'e}rez-Jim{\'e}nez, {\'A}ngel Jos{\'e} and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2018-05-03 11:04:13 +0000}, + Date-Modified = {2018-06-14 10:21:59 +0000}, + Doi = {10.1021/acs.jpclett.5b01581}, + Eprint = {https://doi.org/10.1021/acs.jpclett.5b01581}, + Journal = {J. Phys. Chem. Lett.}, + Number = {18}, + Pages = {3540--3545}, + Title = {Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes}, + Url = {https://doi.org/10.1021/acs.jpclett.5b01581}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.5b01581}} + +@article{Rob14, + Author = {Robinson, David}, + Date-Added = {2018-05-02 08:39:32 +0000}, + Date-Modified = {2018-05-02 08:39:48 +0000}, + Doi = {10.1021/ct500687j}, + Eprint = {https://doi.org/10.1021/ct500687j}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5346--5352}, + Title = {Accurate Excited State Geometries within Reduced Subspace TDDFT/TDA}, + Url = {https://doi.org/10.1021/ct500687j}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct500687j}} + +@article{Fab18, + Author = {Fabrizio, Alberto and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2018-05-02 08:09:18 +0000}, + Date-Modified = {2018-05-02 17:53:39 +0000}, + Doi = {10.1021/acs.jpclett.7b03316}, + Eprint = {https://doi.org/10.1021/acs.jpclett.7b03316}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {464--470}, + Title = {How do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?}, + Url = {https://doi.org/10.1021/acs.jpclett.7b03316}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b03316}} + +@article{Li00, + Abstract = {Abstract A model is presented for the electrostatic component of solvatochromic shifts on vertical electronic excitation energies. The model, called vertical electrostatic model 42 (VEM42), is based on representing the solute by a set of distributed atomic monopoles obtained by charge model 2 (CM2) and representing the solvent by its static and optical dielectric constants. The theory is applied here with intermediate neglect of differential overlap for spectroscopy--parameterization 2 (INDO/S2) configuration interaction wave functions. The model is implemented in the ZINDO electronic structure code package. We present illustrative applications to the singlet n→π* excitation of acetone in nine solvents. When the electrostatics are augmented by oneâ€parameter estimates of dispersion and hydrogenâ€bonding contributions, the experimental solvatochromic shifts in the nine solvents are reproduced with a mean unsigned error of 65 cm--1 (0.2 kcal/mol). These calculations present a compelling picture of the quantitative origin of the solvatochromic red and blue shifts in this prototype n→π* excitation. {\copyright} 2000 John Wiley \& Sons, Inc. Int J Quant Chem 77: 264--280, 2000}, + Author = {Jiabo Li and Christopher J. Cramer and Donald G. Truhlar}, + Date-Added = {2018-05-02 08:04:47 +0000}, + Date-Modified = {2018-05-02 08:05:15 +0000}, + Doi = {10.1002/(SICI)1097-461X(2000)77:1<264::AID-QUA24>3.0.CO;2-J}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {blue shift, configuration interaction, dispersion interactions, hydrogen bonding, implicit solvent, liquid, nonequilibrium free energy, polarizability, reaction field, red shift}, + Number = {1}, + Pages = {264--280}, + Title = {Two-Response-Time Model Based on CM2/IINDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Volume = {77}, + Year = {2000}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%282000%2977%3A1%3C264%3A%3AAID-QUA24%3E3.0.CO%3B2-J}, + Bdsk-Url-2 = {https://doi.org/10.1002/(SICI)1097-461X(2000)77:1%3C264::AID-QUA24%3E3.0.CO;2-J}} + +@article{Dem13, + Author = {Ond{\v r}ej Demel and Dipayan Datta and Marcel Nooijen}, + Date-Added = {2018-04-25 09:22:46 +0000}, + Date-Modified = {2018-04-25 09:23:11 +0000}, + Doi = {10.1063/1.4796523}, + Eprint = {https://doi.org/10.1063/1.4796523}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {134108}, + Title = {Additional Global Internal Contraction in Variations of Multireference Equation of Motion Coupled Cluster Theory}, + Url = {https://doi.org/10.1063/1.4796523}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4796523}} + +@article{Sch13b, + Author = {Schapiro, Igor and Sivalingam, Kantharuban and Neese, Frank}, + Date-Added = {2018-04-25 09:17:42 +0000}, + Date-Modified = {2018-04-25 09:18:09 +0000}, + Doi = {10.1021/ct400136y}, + Eprint = {https://doi.org/10.1021/ct400136y}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3567--3580}, + Title = {Assessment of $n$-Electron Valence State Perturbation Theory for Vertical Excitation Energies}, + Url = {https://doi.org/10.1021/ct400136y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400136y}} + +@article{Pal97, + Author = {Michael H. Palmer and Hamish McNab and David Reed and Anne Pollacchi and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2018-04-25 08:09:28 +0000}, + Date-Modified = {2019-10-03 16:52:24 +0200}, + Doi = {https://doi.org/10.1016/S0301-0104(96)00330-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {191--211}, + Title = {The Molecular and Electronic States of 1,2,4,5-tetrazine Studied by VUV absorption, Near-Threshold Electron Energy-Loss Spectroscopy and ab initio Multi-Reference Configuration Interaction Studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Wan00, + Author = {Jian Wan and Jaroslaw Meller and Masahiko Hada and Masahiro Ehara and Hiroshi Nakatsuji}, + Date-Added = {2018-04-24 12:58:00 +0000}, + Date-Modified = {2019-10-02 22:41:47 +0200}, + Doi = {10.1063/1.1316034}, + Eprint = {https://doi.org/10.1063/1.1316034}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {7853--7866}, + Title = {Electronic Excitation Spectra of Furan and Pyrrole: Revisited by the Symmetry Adapted Cluster--Configuration Interaction Method}, + Url = {https://doi.org/10.1063/1.1316034}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1316034}} + +@article{Der71, + Author = {P.J. Derrick and L. {\AA}sbrink and O. Edqvist and B.-{\"O}. Jonsson and E. Lindholm}, + Date-Added = {2018-04-24 12:49:18 +0000}, + Date-Modified = {2018-04-24 12:49:37 +0000}, + Doi = {https://doi.org/10.1016/0020-7381(71)80001-3}, + Issn = {0020-7381}, + Journal = {Int. J. Mass Spectrom. Ion Phys.}, + Number = {3}, + Pages = {161--175}, + Title = {Rydberg series in small molecules: X. Photoelectron spectroscopy and electronic structure of furan}, + Url = {http://www.sciencedirect.com/science/article/pii/0020738171800013}, + Volume = {6}, + Year = {1971}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0020738171800013}, + Bdsk-Url-2 = {https://doi.org/10.1016/0020-7381(71)80001-3}} + +@article{Li10c, + Author = {Li, Xiangzhu and Paldus, Josef}, + Date-Added = {2018-04-24 12:27:09 +0000}, + Date-Modified = {2019-10-02 22:46:47 +0200}, + Doi = {10.1021/jp911602k}, + Eprint = {https://doi.org/10.1021/jp911602k}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8591--8600}, + Title = {A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole}, + Url = {https://doi.org/10.1021/jp911602k}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp911602k}} + +@article{Ser93b, + Author = {Serrano-Andr\'es, Luis and Merch\'{a}n, Manuela and Nebot-Gil, Ignacio and Roos, Bjoern O. and Fulscher, Markus}, + Date-Added = {2018-04-24 11:06:40 +0000}, + Date-Modified = {2019-08-19 13:20:17 +0200}, + Doi = {10.1021/ja00067a038}, + Eprint = {https://doi.org/10.1021/ja00067a038}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {6184--6197}, + Title = {Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan}, + Url = {https://doi.org/10.1021/ja00067a038}, + Volume = {115}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00067a038}} + +@article{Vee76b, + Author = {E.H. Van Veen}, + Date-Added = {2018-04-24 09:26:17 +0000}, + Date-Modified = {2018-04-24 09:27:23 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)85411-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {535--539}, + Title = {Triplet $\pi \rightarrow \pi^\star$ Transitions in Thiophene, Furan and Pyrrole by Low-Energy Electron-Impact Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476854115}, + Volume = {41}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476854115}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)85411-5}} + +@article{Wat12, + Author = {Watson, Mark A. and Chan, Garnet Kin-Lic}, + Date-Added = {2018-04-19 13:28:09 +0000}, + Date-Modified = {2018-06-14 10:22:09 +0000}, + Doi = {10.1021/ct300591z}, + Eprint = {https://doi.org/10.1021/ct300591z}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4013--4018}, + Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment}, + Url = {https://doi.org/10.1021/ct300591z}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300591z}} + +@article{Sok17, + Author = {Alexander Yu. Sokolov and Sheng Guo and Enrico Ronca and Garnet Kin-Lic Chan}, + Date-Added = {2018-04-19 13:26:06 +0000}, + Date-Modified = {2019-08-19 14:03:51 +0200}, + Doi = {10.1063/1.4986975}, + Eprint = {https://doi.org/10.1063/1.4986975}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244102}, + Title = {Time-Dependent N-Electron Valence Perturbation Theory With Matrix Product State Reference Wavefunctions for Large Active Spaces and Basis Sets: Applications to the Chromium Dimer and all-trans Polyenes}, + Url = {https://doi.org/10.1063/1.4986975}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4986975}} + +@article{Doe81, + Author = {J. P. Doering and Ruth McDiarmid}, + Date-Added = {2018-04-19 13:13:53 +0000}, + Date-Modified = {2019-08-19 14:06:31 +0200}, + Doi = {10.1063/1.442278}, + Eprint = {https://doi.org/10.1063/1.442278}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2477--2478}, + Title = {100 eV Electron Impact Study of 1,3-Butadiene}, + Url = {https://doi.org/10.1063/1.442278}, + Volume = {75}, + Year = {1981}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.442278}} + +@article{Dal04, + Abstract = {In the present work systematic procedures for the balanced description of the lowest singlet excited valence and Rydberg states of butadiene, especially for the correct description of the 11B u state, are presented. In the first step of the calculation averaged natural orbitals (ANOs) were computed from the density matrices of the ground state, the 21A g and the 11B u states. For the 11B u state the configuration interaction (CI) wave function used for the computation of the respective density matrix contained all possible single and double excitations from the 1b g ($\pi$) orbital into all virtual orbitals and double excitations describing $\sigma$--$\pi$ electron correlation. For the ground and 21A g states a standard multireference (MR) CI with singles and doubles (CISD)/complete-active-space (CAS)(4,4) wave function was used. In the second step, these ANOs were used in extended MR-CISD, MR-CISD with Davidson correction and MR averaged quadratic coupled cluster calculations. This scheme was also extended to state-averaging including the four lowest Rydberg states 11B g (3s), 11A u (3p $\sigma$ ), 21A u (3p $\sigma$ ) and 21B u (3p $\pi$). Our best value for the vertical excitation energy to the 11B u state is 6.18 eV, close to previous equation-of-motion coupled-cluster with singles and doubles including noniterative triples [EOM - CCSD( )] and complete-active-space perturbation theory to second order (CASPT2) results, but significantly lower than most of the previous MR-CI and MR-CI based results. The computed vertical excitation energy to the 21A g state of 6.55 eV is significantly below previous EOM-CCSD(T) and EOM - CCSD( ) results and demonstrates the deficiencies of these methods in the case of MR situations. On the other hand, this excitation energy is larger than previous CASPT2 results for the 21A g state. The character of the 11B u state is predominantly of valence character, but is more diffuse than the ground state. values for the 11B u state range between 25.4 and 26.3a 0 2 in the three-state calculations.}, + Author = {Dallos, Michal and Lischka, Hans}, + Date-Added = {2018-04-19 13:08:10 +0000}, + Date-Modified = {2019-08-19 14:02:19 +0200}, + Day = {01}, + Doi = {10.1007/s00214-003-0557-9}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Apr}, + Number = {1}, + Pages = {16--26}, + Title = {A Systematic Theoretical Investigation of the Lowest Valence- and Rydberg-Excited Singlet States of Trans-Butadiene. The Character of the $^1B_u$ (V) State Revisited}, + Url = {https://doi.org/10.1007/s00214-003-0557-9}, + Volume = {112}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}} + +@article{Fli78, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2018-04-19 12:24:58 +0000}, + Date-Modified = {2019-08-19 14:06:16 +0200}, + Doi = {https://doi.org/10.1016/0301-0104(78)87002-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {307--314}, + Title = {Electron-Impact Investigation of Excited Singlet States in 1,3-Butadiene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010478870025}, + Volume = {30}, + Year = {1978}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010478870025}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(78)87002-5}} + +@article{Mos73, + Author = {Oren A. Mosher and Wayne M. Flicker and Aron Kuppermann}, + Date-Added = {2018-04-19 11:33:47 +0000}, + Date-Modified = {2019-08-19 14:05:54 +0200}, + Doi = {10.1063/1.1680030}, + Eprint = {https://doi.org/10.1063/1.1680030}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6502--6511}, + Title = {Electronic Spectroscopy of sâ€trans 1,3â€Butadiene by Electron Impact}, + Url = {https://doi.org/10.1063/1.1680030}, + Volume = {59}, + Year = {1973}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}} + +@misc{zzz-tou-1, + Date-Added = {2018-04-14 15:24:15 +0000}, + Date-Modified = {2018-04-14 15:24:15 +0000}, + Note = {For formamide, the CCSD/def2-TZVPP vibrational frequency calculation returns one imaginary frequency, that disappears at the CCSD/\emph{aug}-cc-pVTZ level.}} + +@article{Hea94, + Author = {Martin Head-Gordon and Rudolph J. Rico and Manabu Oumi and Timothy J. Lee}, + Date-Added = {2018-04-14 10:57:29 +0000}, + Date-Modified = {2018-04-14 11:14:04 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(94)00070-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {21--29}, + Title = {A Doubles Correction to Electronic Excited States From Configuration Interaction in the Space of Single Substitutions}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261494000700}, + Volume = {219}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261494000700}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(94)00070-0}} + +@article{Obr83, + Author = {Kathleen O'Brien Lantz and Veronica Vaida}, + Date-Added = {2018-04-13 18:28:25 +0000}, + Date-Modified = {2018-04-13 18:29:01 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(93)85723-2}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {329--335}, + Title = {Direct Absorption Spectroscopy of the First Excited Electronic Band of Jet-Cooled H$_2$S}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261493857232}, + Volume = {215}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261493857232}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(93)85723-2}} + +@article{Pit02, + Author = {Pitarch-Ruiz, Jos{\'e} and S{\'a}nchez-Mar{\'\i}n, Jos{\'e} and Mart{\'\i}n, Inmaculada and Velasco, Ana Mar{\'\i}a}, + Date-Added = {2018-04-13 18:23:44 +0000}, + Date-Modified = {2018-04-13 18:24:08 +0000}, + Doi = {10.1021/jp020522w}, + Eprint = {https://doi.org/10.1021/jp020522w}, + Journal = {J. Phys. Chem. A}, + Number = {27}, + Pages = {6508--6514}, + Title = {Vertical Excitation Energies and Ionization Potentials of H$_2$S. A Size-Consistent Self-Consistent Singles and Doubles Configuration Interaction (SC)$^2$-MR-SDCI Calculation}, + Url = {https://doi.org/10.1021/jp020522w}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp020522w}} + +@article{Gup07, + Abstract = {Electron-H2S collision process is studied using the R-matrix method. Nine low-lying states of H2S molecule are considered in the R-matrix formalism to obtain elastic integral, differential, momentum transfer and excitation cross sections for this scattering system. We have represented our target states using configuration interaction (CI) wavefunctions. We obtained adequate representation of vertical spectrum of the target states included in the scattering calculations. The cross sections are compared with the experiment and other theoretical results. We have obtained good agreement for elastic and momentum transfer cross sections with experiment for entire energy range considered. The differential cross sections are in excellent agreement with experiment in the range 3--15 eV. A prominent feature of this calculation is the detection of a shape resonance in 2B2 symmetry which decays via dissociative electron attachment (DEA). Born correction is applied for the elastic and dipole allowed transition to account for higher partial waves excluded in the R-matrix calculation. The electron energy range is 0.025--15 eV. }, + Author = {Gupta, M. and Baluja, K. L.}, + Date-Added = {2018-04-13 09:35:11 +0000}, + Date-Modified = {2018-04-13 18:20:42 +0000}, + Day = {01}, + Doi = {10.1140/epjd/e2006-00245-5}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Mar}, + Number = {3}, + Pages = {475--483}, + Title = {Application of R-Matrix Method to Electron-H$_2$S Collisions in the Low Energy Range}, + Url = {https://doi.org/10.1140/epjd/e2006-00245-5}, + Volume = {41}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2006-00245-5}} + +@article{Abu86, + Abstract = {Electronic excitation of HS by impact with near-threshold-energy electrons has been studied. Comparison of the electron scattering data with optical spectra has led to the location of a number of optically forbidden electronic states. Of these{,} states at 5.4 and 5.8 eV excitation energy are assigned as the lowest-lying triplet states and [prime or minute]{,} respectively. A broad energy-loss band at 7.4 eV is assigned to a valence-excited state of symmetry{,} while structure at 8.55 eV is ascribed to excitation of a Rydberg state.}, + Author = {Abuain, Taher and Walker, Isobel C. and Dance, Donald F.}, + Date-Added = {2018-04-13 09:23:56 +0000}, + Date-Modified = {2018-04-13 18:08:21 +0000}, + Doi = {10.1039/F29868200811}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {811--816}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic Excitation of Hydrogen Sulphide by Impact With (Near-Threshold) Low-Energy Electrons}, + Url = {http://dx.doi.org/10.1039/F29868200811}, + Volume = {82}, + Year = {1986}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29868200811}} + +@article{Mas79, + Author = {Harunobu Masuko and Yumio Morioka and Masatoshi Nakamura and Eiji Ishiguro and Michio Sasanuma}, + Date-Added = {2018-04-13 09:19:10 +0000}, + Date-Modified = {2018-04-13 18:08:01 +0000}, + Doi = {10.1139/p79-106}, + Eprint = {https://doi.org/10.1139/p79-106}, + Journal = {Can. J. Phys.}, + Number = {5}, + Pages = {745--760}, + Title = {Absorption Spectrum of the H$_2$S Molecule In The Vacuum Ultraviolet Region}, + Url = {https://doi.org/10.1139/p79-106}, + Volume = {57}, + Year = {1979}, + Bdsk-Url-1 = {https://doi.org/10.1139/p79-106}} + +@article{Vel04, + Author = {Velasco, A. M. and Mart{\'\i}n, I. and Pitarch-Ruiz, J. and S{\'a}nchez-Mar{\'\i}n, J.}, + Date-Added = {2018-04-13 08:55:05 +0000}, + Date-Modified = {2018-04-13 08:55:25 +0000}, + Doi = {10.1021/jp049415n}, + Eprint = {https://doi.org/10.1021/jp049415n}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {6724--6729}, + Title = {MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H2S}, + Url = {https://doi.org/10.1021/jp049415n}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp049415n}} + +@article{Chi18, + Abstract = {The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCIlevel calculation to date on hexatriene, using a polarized double-$\zeta$ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 1038 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 21Ag and 11Bu states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesized ring-minimum species of ozone that lies 1.3 eV higher than the open-ring-minimum energy structure and is separated from it by a barrier of 1.11 eV.}, + Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.}, + Date-Added = {2018-04-11 09:03:16 +0000}, + Date-Modified = {2018-04-11 09:03:16 +0000}, + Doi = {10.1021/acs.jpca.8b01554}, + File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf}, + Issn = {1089-5639, 1520-5215}, + Journal = {J. Phys. Chem. A}, + Language = {en}, + Month = mar, + Number = {10}, + Pages = {2714--2722}, + Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}}, + Volume = {122}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}} + +@article{Ang08, + Author = {C. Angeli}, + Date-Added = {2018-04-11 09:03:09 +0000}, + Date-Modified = {2018-04-11 09:03:09 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1319--1333}, + Title = {On the Nature of the Ï€ → π∗ Ionic Excited States: The V State of Ethene as a Prototype}, + Volume = {30}, + Year = {2008}} + +@article{Li11, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2018-04-09 09:10:01 +0000}, + Date-Modified = {2018-04-09 09:10:33 +0000}, + Doi = {10.1063/1.3595513}, + Eprint = {https://doi.org/10.1063/1.3595513}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214118}, + Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States}, + Url = {https://doi.org/10.1063/1.3595513}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}} + +@article{Ser96, + Author = {Serrano-Andr{\'e}s, Luis and F{\"u}lscher, Markus P.}, + Date-Added = {2018-04-09 08:45:43 +0000}, + Date-Modified = {2018-04-09 08:45:52 +0000}, + Doi = {10.1021/ja961996+}, + Eprint = {https://doi.org/10.1021/ja961996+}, + Journal = {J. Am. Chem. Soc.}, + Number = {48}, + Pages = {12190--12199}, + Title = {Theoretical Study of the Electronic Spectroscopy of Peptides. 1. The Peptidic Bond:  Primary, Secondary, and Tertiary Amides}, + Url = {https://doi.org/10.1021/ja961996+}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja961996+}} + +@article{Bes99, + Author = {Besley, Nicholas A. and Hirst, Jonathan D.}, + Date-Added = {2018-04-09 08:44:44 +0000}, + Date-Modified = {2018-04-09 08:44:58 +0000}, + Doi = {10.1021/ja990064d}, + Eprint = {https://doi.org/10.1021/ja990064d}, + Journal = {J. Am. Chem. Soc.}, + Number = {37}, + Pages = {8559--8566}, + Title = {Ab Initio Study of the Electronic Spectrum of Formamide with Explicit Solvent}, + Url = {https://doi.org/10.1021/ja990064d}, + Volume = {121}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja990064d}} + +@misc{zzz-tou-2, + Date-Added = {2018-04-09 08:07:14 +0000}, + Date-Modified = {2018-04-14 15:30:33 +0000}, + Note = {The larger deviations with CCSDTQ is likely due to the larger number of Rydberg states, more basis set sensitive, in that set. Let us note also that several CCSDTQ/\emph{aug}-cc-pVTZ reference values are obtained by correcting CCSDTQ/\emph{aug}-cc-pVDZ values. However, such procedure has been shown to be very robust above, so that it does not impact the present analysis.}} + +@article{Gin97, + Author = {J.M. Gingell and N.J. Mason and H. Zhao and I.C. Walker and M.R.F. Siggel}, + Date-Added = {2018-04-06 08:29:33 +0000}, + Date-Modified = {2018-04-06 08:30:02 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(97)00137-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {191 - 205}, + Title = {Vuv Optical-Absorption and Electron-Energy-Loss Spectroscopy of Formamide}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010497001377}, + Volume = {220}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497001377}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00137-7}} + +@article{Sta75, + Author = {Ralph H. Staley and Lawrence B. Harding and W.A. Goddard and J.L. Beauchamp}, + Date-Added = {2018-04-06 06:22:40 +0000}, + Date-Modified = {2018-04-06 06:23:12 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(75)85345-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {589--593}, + Title = {Triplet States of the Amide Group. Trapped Electron Spectra of Formamide and Related Molecules}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261475853450}, + Volume = {36}, + Year = {1975}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261475853450}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(75)85345-0}} + +@article{Ral13, + Abstract = {We report differential and integral cross sections for excitation of the 3 B 1 , 1 B 1 , 3 A 2 , 1 A 2 , 3 A 1 and 1 A 1 states of H 2 O by 9--20 eV electrons. The measurements are taken by conventional differential electron energy loss spectroscopy techniques, while the calculations employ the Schwinger multichannel method within a ten-channel approximation. The new data are compared with previous experimental and theoretical results. The present measurements and calculations agree reasonably well both with each other and with prior theoretical efforts but show discrepancies with prior measurements. Reasons for those discrepancies are considered and discussed.}, + Author = {K Ralphs and G Serna and L R Hargreaves and M A Khakoo and C Winstead and V McKoy}, + Date-Added = {2018-04-03 08:59:32 +0000}, + Date-Modified = {2018-04-03 11:21:56 +0000}, + Journal = {J. Phys. B}, + Number = {12}, + Pages = {125201}, + Title = {Excitation of the Six Lowest Electronic Transitions in Water by 9--20 eV Electrons}, + Url = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}} + +@article{Wal45, + Author = {Walsh, A. D.}, + Date-Added = {2018-04-02 18:11:08 +0000}, + Date-Modified = {2019-08-19 14:05:31 +0200}, + Doi = {10.1039/TF9454100498}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {498--505}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Absorption Spectra of Acrolein{,} Crotonaldehyde and Mesityl Oxide in the Vacuum Ultra-Violet}, + Url = {http://dx.doi.org/10.1039/TF9454100498}, + Volume = {41}, + Year = {1945}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9454100498}} + +@article{Xin93, + Author = {Xing Xing and Ruth McDiarmid and John G. Philis and Lionel Goodman}, + Date-Added = {2018-04-01 09:21:33 +0000}, + Date-Modified = {2019-08-19 14:08:23 +0200}, + Doi = {10.1063/1.465686}, + Eprint = {https://doi.org/10.1063/1.465686}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {7565--7573}, + Title = {Vibrational Assignments in the $3p$ Rydberg States of Acetone}, + Url = {https://doi.org/10.1063/1.465686}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.465686}} + +@article{Mer96b, + Author = {Manuela Merch{\'a}n and Bj{\"o}rn O. Roos and Ruth McDiarmid and Xing Xing}, + Date-Added = {2018-04-01 08:52:17 +0000}, + Date-Modified = {2019-08-19 13:21:23 +0200}, + Doi = {10.1063/1.470976}, + Eprint = {https://doi.org/10.1063/1.470976}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {1791--1804}, + Title = {A Combined Theoretical and Experimental Determination of the Electronic Spectrum of Acetone}, + Url = {https://doi.org/10.1063/1.470976}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.470976}} + +@article{Puz18, + Author = {Puzzarini, Cristina and Barone, Vincenzo}, + Date-Added = {2018-03-29 11:20:00 +0000}, + Date-Modified = {2018-03-29 15:10:35 +0000}, + Doi = {10.1021/acs.accounts.7b00603}, + Eprint = {https://doi.org/10.1021/acs.accounts.7b00603}, + Journal = {Acc. Chem. Res.}, + Number = {2}, + Pages = {548--556}, + Title = {Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry}, + Url = {https://doi.org/10.1021/acs.accounts.7b00603}, + Volume = {51}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.7b00603}} + +@article{Bre16b, + Author = {Br{\'e}mond, {\'E}ric and Savarese, Marika and Su, Neil Qiang and P{\'e}rez-Jim{\'e}nez, {\'A}ngel Jos{\'e} and Xu, Xin and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2018-03-29 11:15:02 +0000}, + Date-Modified = {2018-06-14 10:22:05 +0000}, + Doi = {10.1021/acs.jctc.5b01144}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b01144}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {459--465}, + Title = {Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules}, + Url = {https://doi.org/10.1021/acs.jctc.5b01144}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01144}} + +@article{Pen16, + Author = {Penocchio, Emanuele and Piccardo, Matteo and Barone, Vincenzo}, + Date-Added = {2018-03-29 10:52:54 +0000}, + Date-Modified = {2018-03-29 15:10:30 +0000}, + Doi = {10.1021/acs.jctc.6b00520}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00520}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {3001--3001}, + Title = {Correction to Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route}, + Url = {https://doi.org/10.1021/acs.jctc.6b00520}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00520}} + +@article{Coe13, + Author = {J. P. Coe and M. J. Paterson}, + Date-Added = {2018-03-27 07:08:40 +0000}, + Date-Modified = {2018-03-27 07:09:19 +0000}, + Doi = {10.1063/1.4824888}, + Eprint = {https://doi.org/10.1063/1.4824888}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154103}, + Title = {State-Averaged Monte Carlo Configuration Interaction Applied to Electronically Excited States}, + Url = {https://doi.org/10.1063/1.4824888}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4824888}} + +@article{Wal87, + Author = {K. N. Walzl and C. F. Koerting and A. Kuppermann}, + Date-Added = {2018-03-27 05:58:48 +0000}, + Date-Modified = {2018-03-27 06:48:44 +0000}, + Doi = {10.1063/1.452935}, + Eprint = {https://doi.org/10.1063/1.452935}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3796--3803}, + Title = {Electron-Impact Spectroscopy of Acetaldehyde}, + Url = {https://doi.org/10.1063/1.452935}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452935}} + +@article{Ang05b, + Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia}, + Date-Added = {2018-03-26 10:20:39 +0000}, + Date-Modified = {2018-03-26 10:21:48 +0000}, + Doi = {10.1063/1.1862236}, + Eprint = {https://doi.org/10.1063/1.1862236}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {114304}, + Title = {Ab Initio $N$-Electron Valence State Perturbation Theory Study of the Adiabatic Transitions in Carbonyl Molecules: Formaldehyde, Acetaldehyde, and Acetone}, + Url = {https://doi.org/10.1063/1.1862236}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1862236}} + +@article{All84, + Author = {Michael Allan}, + Date-Added = {2018-03-23 13:35:12 +0000}, + Date-Modified = {2019-11-07 11:29:00 +0100}, + Doi = {10.1063/1.446683}, + Eprint = {https://doi.org/10.1063/1.446683}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6020--6024}, + Title = {The Excited States of 1,3-Butadiyne Determined by Electron Energy Loss Spectroscopy}, + Url = {https://doi.org/10.1063/1.446683}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.446683}} + +@article{Hai79, + Author = {H.-J. Haink and M. Jungen}, + Date-Added = {2018-03-23 13:32:36 +0000}, + Date-Modified = {2019-08-19 13:49:01 +0200}, + Doi = {https://doi.org/10.1016/0009-2614(79)80652-1}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {319--322}, + Title = {Excited States of the Polyacetylenes. Analysis of the Near Ultraviolet Spectra of Diacetylene and Triacetylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479806521}, + Volume = {61}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479806521}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(79)80652-1}} + +@article{Con74, + Author = {Robert E. Connors and John L. Roebber and Karl Weiss}, + Date-Added = {2018-03-23 07:24:03 +0000}, + Date-Modified = {2018-03-23 07:24:22 +0000}, + Doi = {10.1063/1.1681016}, + Eprint = {https://doi.org/10.1063/1.1681016}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5011-5024}, + Title = {Vacuum Ultraviolet Spectroscopy of Cyanogen and Cyanoacetylenes}, + Url = {https://doi.org/10.1063/1.1681016}, + Volume = {60}, + Year = {1974}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1681016}} + +@article{Bel69, + Author = {S. Bell and G.J. Cartwright and G.B. Fish and D.O. O'Hare and R.K. Ritchie and A.D. Walsh and P.A. Warsop}, + Date-Added = {2018-03-23 07:22:26 +0000}, + Date-Modified = {2018-03-23 07:22:46 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(69)90251-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {162--163}, + Title = {The Electronic Spectrum of Cyanogen}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269902513}, + Volume = {30}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269902513}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(69)90251-3}} + +@article{Cal63, + Abstract = {Rotational analysis of the 3000 {\AA} band system shows the transition to be 3 Σ u + <- 1 Σ g + ( B 0 Ì - B 0 ") is -0.0039 cm -1 , the triplet spin-splitting constants λ and γ are -0.22 and -0.018 cm -1 and the oscillator strength f of the system is 3 × 10 -9 .}, + Author = {J H Callomon and A B Davey}, + Date-Added = {2018-03-23 07:06:25 +0000}, + Date-Modified = {2018-03-23 07:07:09 +0000}, + Journal = {Proc. Phys. Soc. (London)}, + Number = {2}, + Pages = {335--336}, + Title = {Rotational Analysis of the 3000 \AA\ Absorption System of Cyanogen, C$_2$N$_2$}, + Url = {http://stacks.iop.org/0370-1328/82/i=2/a=123}, + Volume = {82}, + Year = {1963}, + Bdsk-Url-1 = {http://stacks.iop.org/0370-1328/82/i=2/a=123}} + +@article{Rei09, + Author = {Hanna Reisler and Anna I. Krylov}, + Date-Added = {2018-03-22 12:16:52 +0000}, + Date-Modified = {2018-03-27 06:50:10 +0000}, + Doi = {10.1080/01442350902989170}, + Eprint = {https://doi.org/10.1080/01442350902989170}, + Journal = {Int. Rev. Phys. Chem.}, + Number = {2}, + Pages = {267--308}, + Publisher = {Taylor & Francis}, + Title = {Interacting Rydberg and Valence States in Radicals and Molecules: Experimental and Theoretical Studies}, + Url = {https://doi.org/10.1080/01442350902989170}, + Volume = {28}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1080/01442350902989170}} + +@article{Noo97, + Author = {Marcel Nooijen and Rodney J. Bartlett}, + Date-Added = {2018-03-21 15:05:15 +0000}, + Date-Modified = {2018-03-21 15:05:50 +0000}, + Doi = {10.1063/1.474000}, + Eprint = {https://doi.org/10.1063/1.474000}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {6441-6448}, + Title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory}, + Url = {https://doi.org/10.1063/1.474000}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.474000}} + +@article{Dut18, + Author = {Dutta, Achintya Kumar and Nooijen, Marcel and Neese, Frank and Izs{\'a}k, R{\'o}bert}, + Date-Added = {2018-03-21 15:02:41 +0000}, + Date-Modified = {2018-03-27 06:55:52 +0000}, + Doi = {10.1021/acs.jctc.7b00802}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00802}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {72--91}, + Title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies}, + Url = {https://doi.org/10.1021/acs.jctc.7b00802}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00802}} + +@article{Nee12, + Abstract = {Abstract ORCA is a generalâ€purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, manyâ€body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry}, + Author = {Frank Neese}, + Date-Added = {2018-03-21 14:58:05 +0000}, + Date-Modified = {2018-03-21 15:05:01 +0000}, + Doi = {10.1002/wcms.81}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {1}, + Pages = {73--78}, + Title = {The ORCA Program System}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.81}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.81}, + Bdsk-Url-2 = {https://dx.doi.org/10.1002/wcms.81}} + +@misc{zzz-boi-2, + Date-Added = {2018-03-20 13:49:18 +0000}, + Date-Modified = {2018-03-20 13:49:18 +0000}, + Note = {In fact, they are slightly out-of-plane due to the steric stress between the NH groups of the two closest pyrrole rings. They therefore belong to the $C_2$ point group.}} + +@article{Kru06, + Author = {Krukau, A. V. and Vydrov, O. A. and Izmaylov, A. F. and Scuseria, G. E.}, + Date-Added = {2018-03-20 12:12:29 +0000}, + Date-Modified = {2018-03-20 12:39:35 +0000}, + Doi = {10.1063/1.2404663}, + Journal = {J. Chem. Phys.}, + Pages = {224106}, + Title = {Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2404663}} + +@article{Izm06, + Author = {Izmaylov, A. F. and Scuseria, G. E. and Frisch, M. J.}, + Date-Added = {2018-03-20 12:12:03 +0000}, + Date-Modified = {2018-03-20 12:39:18 +0000}, + Doi = {10.1063/1.2347713}, + Journal = {J. Chem. Phys.}, + Pages = {104103}, + Title = {Efficient Evaluation of Short-Range Hartree-Fock Exchange in Large Molecules and Periodic Systems}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2347713}} + +@article{Hen09c, + Author = {Henderson, T. M. and Izmaylov, A. F. and Scalmani, G. and Scuseria, G. E.}, + Date-Added = {2018-03-20 12:11:43 +0000}, + Date-Modified = {2018-03-20 12:39:54 +0000}, + Doi = {10.1063/1.3185673}, + Journal = {J. Chem. Phys.}, + Pages = {044108}, + Title = {Can Short-Range Hybrids Describe Long-Range-Dependent Properties?}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3185673}} + +@article{Hey04, + Author = {Heyd, J. and Scuseria, G.}, + Date-Added = {2018-03-20 12:10:55 +0000}, + Date-Modified = {2018-03-20 12:38:50 +0000}, + Doi = {10.1063/1.1760074}, + Journal = {J. Chem. Phys.}, + Pages = {1187--1192}, + Title = {Efficient Hybrid Density Functional Calculations in Solids: The HS-Ernzerhof Screened Coulomb Hybrid Functional}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1760074}} + +@article{Hey05, + Author = {Heyd, J. and Peralta, J. E. and Scuseria, G. E. and Martin, R. L.}, + Date-Added = {2018-03-20 12:10:20 +0000}, + Date-Modified = {2018-03-20 12:38:44 +0000}, + Doi = {10.1063/1.2085170}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Title = {Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional}, + Volume = {123}, + Year = {2005}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2085170}} + +@article{Pev12d, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 12:08:35 +0000}, + Date-Modified = {2018-03-20 12:34:15 +0000}, + Doi = {10.1039/c2cp42576a}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16187--16191}, + Title = {Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solidstate Physics}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/c2cp42576a}} + +@article{Yu16a, + Author = {Yu, Haoyu S. and He, Xiao and Li, Shaohong L. and Truhlar, Donald G.}, + Date-Added = {2018-03-20 12:02:41 +0000}, + Date-Modified = {2018-03-20 12:32:27 +0000}, + Doi = {10.1039/C6SC00705H}, + Issue = {8}, + Journal = {Chem. Sci.}, + Pages = {5032--5051}, + Title = {MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/C6SC00705H}} + +@article{Ste94, + Author = {Stephens, P. J. and Devlin, F. J. and Frisch, M. J. and Chabalowski, C. F.}, + Date-Added = {2018-03-20 11:56:18 +0000}, + Date-Modified = {2018-03-20 11:56:21 +0000}, + Doi = {10.1021/j100096a001}, + Journal = {J. Phys. Chem.}, + Pages = {11623--11627}, + Title = {Ab initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/j100096a001}} + +@article{Bar94, + Author = {Barone, V. and Orlandini, L. and Adamo, C.}, + Date-Added = {2018-03-20 11:55:56 +0000}, + Date-Modified = {2018-03-20 12:37:04 +0000}, + Doi = {10.1016/0009-2614(94)01238-5}, + Journal = {Chem. Phys. Lett.}, + Pages = {295--300}, + Title = {Proton Transfer in Model Hydrogen-Bonded Systems by a Density Functional Approach}, + Volume = {231}, + Year = {1994}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(94)01238-5}} + +@article{Wil01, + Author = {Wilson, P. J. and Bradley, T. J. and Tozer, D. J.}, + Date-Added = {2018-03-20 11:54:25 +0000}, + Date-Modified = {2018-03-20 12:37:49 +0000}, + Doi = {10.1063/1.1412605}, + Journal = {J. Chem. Phys.}, + Pages = {9233--9242}, + Title = {Hybrid Exchange-Correlation Functional Determined from Thermochemical Data and Ab Initio Potentials}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1412605}} + +@article{Sta03, + Author = {Staroverov, V. N. and Scuseria, G. E. and Tao, J. and Perdew, J. P.}, + Date-Added = {2018-03-20 11:51:28 +0000}, + Date-Modified = {2018-03-20 12:34:56 +0000}, + Doi = {10.1063/1.1626543}, + Journal = {J. Chem. Phys.}, + Pages = {12129--12137}, + Title = {Comparative Assessment of a New Nonempirical Density Functional: Molecules and Hydrogen-Bonded Complexes}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1626543}} + +@article{Boe01, + Author = {Boese, A. D. and Handy, N. C.}, + Date-Added = {2018-03-20 11:37:28 +0000}, + Date-Modified = {2018-03-20 12:30:59 +0000}, + Doi = {10.1063/1.1347371}, + Journal = {J. Chem. Phys.}, + Pages = {5497--5503}, + Title = {A New Parametrization of Exchange-Correlation Generalized Gradient Approximation Functionals}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Boe00, + Author = {Boese, H, A. D. and Doltsinis, N. L. and Handy, N. C. and Sprik, M.}, + Date-Added = {2018-03-20 11:37:28 +0000}, + Date-Modified = {2018-03-20 12:31:08 +0000}, + Doi = {10.1063/1.1347371}, + Journal = {J. Chem. Phys.}, + Pages = {1670--1678}, + Title = {New Generalized Gradient Approximation Functionals}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1347371}} + +@article{Tao03, + Author = {Tao, J. M. and Perdew, J. P. and Staroverov, V. N. and Scuseria, G. E.}, + Date-Added = {2018-03-20 11:36:38 +0000}, + Date-Modified = {2018-03-20 12:31:50 +0000}, + Doi = {PhysRevLett.91.146401}, + Journal = {Phys. Rev. Lett.}, + Pages = {146401}, + Title = {Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids}, + Volume = {91}, + Year = {2003}, + Bdsk-Url-1 = {https://dx.doi.org/PhysRevLett.91.146401}} + +@article{Yu16b, + Author = {Yu, Haoyu S. and He, Xiao and Truhlar, Donald G.}, + Date-Added = {2018-03-20 11:35:51 +0000}, + Date-Modified = {2018-03-20 12:32:18 +0000}, + Doi = {10.1021/acs.jctc.5b01082}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1280--1293}, + Title = {MN15-L: A New Local Exchange-Correlation Functional for Kohn--Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b01082}} + +@article{Pev12c, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:35:04 +0000}, + Date-Modified = {2018-03-20 12:33:50 +0000}, + Doi = {10.1039/c2cp42025b}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {13171--13174}, + Title = {An Improved and Broadly Accurate Local Approximation to the Exchange--Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1039/c2cp42025b}} + +@article{Pev12b, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:49 +0000}, + Date-Modified = {2018-03-20 11:35:00 +0000}, + Doi = {10.1021/jz201525m}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--124}, + Title = {M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/jz201525m}} + +@article{Pev12a, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2018-03-20 11:34:23 +0000}, + Date-Modified = {2018-03-20 11:34:29 +0000}, + Doi = {10.1021/ct3002656}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2310--2319}, + Title = {Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct3002656}} + +@article{Mie89, + Author = {Miehlich, B. and Savin, A. and Stoll, H. and Preuss, H.}, + Date-Added = {2018-03-20 11:32:40 +0000}, + Date-Modified = {2018-03-20 12:25:47 +0000}, + Doi = {10.1016/0009-2614(89)87234-3}, + Journal = {Chem. Phys. Lett.}, + Pages = {200--206}, + Title = {Results Obtained with the Correlation-Energy Density Functionals of Becke and Lee, Yang and Parr}, + Volume = {157}, + Year = {1989}, + Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(89)87234-3}} + +@article{Vos80, + Author = {Vosko, S. H. and Wilk, L. and Nusair, M.}, + Date-Added = {2018-03-20 11:31:04 +0000}, + Date-Modified = {2018-03-20 12:25:01 +0000}, + Doi = {10.1139/p80-159}, + Journal = {Can. J. Phys.}, + Pages = {1200--1211}, + Title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis}, + Volume = {58}, + Year = {1980}, + Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}} + +@book{Sla74b, + Address = {New York}, + Author = {Slater, J. C.}, + Date-Added = {2018-03-20 11:30:14 +0000}, + Date-Modified = {2018-03-20 11:30:36 +0000}, + Doi = {10.1103/PhysRev.140.A1133}, + Publisher = {McGraw-Hill}, + Title = {The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids}, + Volume = {4}, + Year = {1974}, + Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRev.140.A1133}} + +@article{Kuc01, + Author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett}, + Date-Added = {2018-03-15 16:29:45 +0000}, + Date-Modified = {2018-03-21 10:10:34 +0000}, + Doi = {10.1063/1.1416173}, + Eprint = {https://doi.org/10.1063/1.1416173}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {8263-8266}, + Title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, + Url = {https://doi.org/10.1063/1.1416173}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}} + +@article{Dor16, + Abstract = {R-matrixcalculations on electron collisions with CO are reported whose aim is to identify anyhigher-lying resonances above the well-reported and lowest 2 $\Pi$ resonance atabout 1.6 eV. Extensive tests with respect to basis sets, target models and scatteringmodels are performed. The final results are reported for the larger cc-pVTZ basis setusing a 50 state close-coupling (CC) calculation. The Breit-Wigner eigenphase sum and thetime-delay methods are used to detect and fit any resonances. Both these methods find avery narrow 2 $\Sigma$ + symmetry Feshbach-type resonance very close to thetarget excitation threshold of the b 3 $\Sigma$ + state which lies at 12.9 eV in the calculations. Thisresonance is seen in the CC calculation using cc-pVTZ basis set while a CC calculationusing the cc-pVDZ basis set does not produce this feature. The electronic structure ofCO-- is analysedin the asymptotic region; 45 molecular states are found to correlate with statesdissociating to an anion and an atom. Electronic structure calculations are used to studythe behaviour of these states at large internuclear separation. Quantitative results forthe total, elastic and electronic excitation cross sections are also presented. Thesignificance of these results for models of the observed dissociative electron attachmentof CO in the 10 eV region is discussed.}, + Author = {Dora, Amar and Tennyson, Jonathan and Chakrabarti, Kalyan}, + Date-Added = {2018-03-15 16:16:20 +0000}, + Date-Modified = {2018-03-21 10:11:22 +0000}, + Day = {06}, + Doi = {10.1140/epjd/e2016-70124-7}, + Issn = {1434-6079}, + Journal = {Eur. J. Phys. D}, + Month = {Oct}, + Number = {10}, + Pages = {197}, + Title = {Higher Lying Resonances in Low-Energy Electron Scattering with Carbon Monoxide}, + Url = {https://doi.org/10.1140/epjd/e2016-70124-7}, + Volume = {70}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1140/epjd/e2016-70124-7}} + +@article{Zyu03, + Author = {A. S. Zyubin and A. M. Mebel}, + Date-Added = {2018-03-14 13:13:40 +0000}, + Date-Modified = {2018-03-21 10:11:38 +0000}, + Doi = {10.1063/1.1605092}, + Eprint = {https://doi.org/10.1063/1.1605092}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {6581--6587}, + Title = {Accurate Prediction of Excitation Energies to High-Lying Rydberg Electronic States: Rydberg States of Acetylene as a Case Study}, + Url = {https://doi.org/10.1063/1.1605092}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1605092}} + +@article{Rih12, + Author = {Rihn, Sandra and Retailleau, Pascal and De Nicola, Antoinette and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2018-03-13 17:01:43 +0000}, + Date-Modified = {2018-03-13 17:01:57 +0000}, + Doi = {10.1021/jo301059u}, + Eprint = {https://doi.org/10.1021/jo301059u}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8851--8863}, + Title = {Synthetic Routes to Fluorescent Dyes Exhibiting Large Stokes Shifts}, + Url = {https://doi.org/10.1021/jo301059u}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/jo301059u}} + +@article{Liu15b, + Author = {Liu, Yu-Hui and Lan, Sheng-Cheng and Zhu, Chaoyuan and Lin, Sheng-Hsien}, + Date-Added = {2018-03-13 16:56:26 +0000}, + Date-Modified = {2018-03-13 16:56:40 +0000}, + Doi = {10.1021/acs.jpca.5b03557}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b03557}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {6269--6274}, + Title = {Intersystem Crossing Pathway in Quinoline--Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer}, + Url = {https://doi.org/10.1021/acs.jpca.5b03557}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b03557}} + +@article{Sta16d, + Author = {Anton J. Stasyuk and Patrick Bultinck and Daniel T. Gryko and Micha{\l} K. Cyra{\'n}ski}, + Date-Added = {2018-03-13 16:48:58 +0000}, + Date-Modified = {2018-03-13 16:49:18 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochem.2015.08.013}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hydrogen bond, DFT-calculations, Fluorescence, ESIPT, Imidazo[1,2-]pyridine}, + Pages = {198--213}, + Title = {The effect of hydrogen bond strength on emission properties in 2-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Volume = {314}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603015003299}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2015.08.013}} + +@article{Zho17b, + Author = {Zhou, Qiao and Du, Can and Yang, Li and Zhao, Meiyu and Dai, Yumei and Song, Peng}, + Date-Added = {2018-03-13 16:46:33 +0000}, + Date-Modified = {2018-03-13 16:46:48 +0000}, + Doi = {10.1021/acs.jpca.7b04051}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b04051}, + Journal = {J. Phys. Chem. A}, + Number = {24}, + Pages = {4645--4651}, + Title = {Mechanism for the Excited-State Multiple Proton Transfer Process of Dihydroxyanthraquinone Chromophores}, + Url = {https://doi.org/10.1021/acs.jpca.7b04051}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b04051}} + +@article{Omi16, + Author = {Omidyan, Reza and Iravani, Maryam}, + Date-Added = {2018-03-13 16:44:43 +0000}, + Date-Modified = {2018-03-13 16:44:57 +0000}, + Doi = {10.1021/acs.jpca.5b12122}, + Eprint = {https://doi.org/10.1021/acs.jpca.5b12122}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1012--1019}, + Title = {Excited State Proton Transfer and Deactivation Mechanism of 2-(4′-Amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine and Its Analogues: A Theoretical Study}, + Url = {https://doi.org/10.1021/acs.jpca.5b12122}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.5b12122}} + +@article{Tag17, + Author = {Takagi, Koji and Ito, Kaede and Yamada, Yoshihiro and Nakashima, Takuya and Fukuda, Ryoichi and Ehara, Masahiro and Masu, Hyuma}, + Date-Added = {2018-03-13 16:40:51 +0000}, + Date-Modified = {2018-03-13 16:41:02 +0000}, + Doi = {10.1021/acs.joc.7b01967}, + Eprint = {https://doi.org/10.1021/acs.joc.7b01967}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {12173--12180}, + Title = {Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active Ï€-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion}, + Url = {https://doi.org/10.1021/acs.joc.7b01967}, + Volume = {82}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.joc.7b01967}} + +@article{Bud16, + Author = {Budz{\'a}k, {\v S}imon and Jacquemin, Denis}, + Date-Added = {2018-03-13 16:04:23 +0000}, + Date-Modified = {2018-06-14 10:20:44 +0000}, + Doi = {10.1021/acs.jpcb.6b04474}, + Eprint = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Journal = {J. Phys. Chem. B}, + Number = {27}, + Pages = {6730--6738}, + Title = {Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe}, + Url = {https://doi.org/10.1021/acs.jpcb.6b04474}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.6b04474}} + +@article{Aza16, + Abstract = {Dyes undergoing excited-state intramolecular proton transfer (ESIPT) are known to present large Stokes shifts as a result of the important geometrical reorganisation following photon absorption. When the ESIPT process is not quantitative{,} one can obtain dual emitters characterised by two distinct fluorescence bands{,} observed due to emissions from both the canonical and ESIPT isomers. However{,} dual emission generally requires to maintain a very specific balance{,} as the relative excited-state free energies of the two tautomers have to be within a narrow window to observe the phenomenon. Consequently{,} simple chemical intuition is insufficient to optimise dual emission. In the present contribution{,} we investigate{,} with the help of quantum-mechanical tools and more precisely{,} time-dependent density functional theory (TD-DFT) and algebraic diagrammatic construction (ADC){,} a wide panel of possible ESIPT/dual emitters with various substituents. The selected protocol is first shown to be very robust on a series of structures with known experimental behaviour{,} and next is applied to novel derivatives with various substituents located at different positions. This work encompasses the largest chemical library of potential ESIPT compounds studied to date. We pinpoint the most promising combinations for building dual emitters{,} highlight unexpected combination effects and rationalise the impact of the different auxochromes.}, + Author = {Azarias, Cloe and Budzak, Simon and Laurent, Adele D. and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2018-03-13 14:40:05 +0000}, + Date-Modified = {2018-03-13 14:40:13 +0000}, + Doi = {10.1039/C5SC04826E}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {3763--3774}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning ESIPT fluorophores into dual emitters}, + Url = {http://dx.doi.org/10.1039/C5SC04826E}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC04826E}} + +@article{Che14d, + Author = {Cheng, Jinling and Liu, Di and Bao, Lijun and Xu, Kai and Yang, Yang and Han, Keli}, + Date-Added = {2018-03-13 14:35:56 +0000}, + Date-Modified = {2018-03-13 14:36:13 +0000}, + Doi = {10.1002/asia.201402779}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {charge transfer, enols, fluorescence, hydrogen bonds, photophysics}, + Number = {11}, + Pages = {3215--3220}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Single 2-(2′-Hydroxyphenyl)benzothiazole Derivative Can Achieve Pure White-Light Emission}, + Url = {http://dx.doi.org/10.1002/asia.201402779}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201402779}} + +@article{Liu17, + Abstract = {Structurally simple pyrazole derivatives that exhibit excited-state intramolecular proton transfer (ESIPT) were synthesized. While these compounds displayed deep violet fluorescence in solution{,} in the crystalline state they showed white emission from the enol and keto forms.}, + Author = {Liu, Huapeng and Cheng, Xiao and Zhang, Houyu and Wang, Yue and Zhang, Hongyu and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 14:23:12 +0000}, + Date-Modified = {2018-03-13 14:23:20 +0000}, + Doi = {10.1039/C7CC03758A}, + Issue = {55}, + Journal = {Chem. Commun.}, + Pages = {7832--7835}, + Publisher = {The Royal Society of Chemistry}, + Title = {ESIPT-active organic compounds with white luminescence based on crystallization-induced keto emission (CIKE)}, + Url = {http://dx.doi.org/10.1039/C7CC03758A}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC03758A}} + +@article{Mai15, + Abstract = {A unique example of an ESIPT coupled AIEE process{,} associated with a single molecule (1){,} is utilized for generating multiple luminescent colors (blue-green-white-yellow). The J-aggregated state of 1 forms a luminescent gel in THF and this luminescent property is retained even in the solid state.}, + Author = {Maity, Arunava and Ali, Firoj and Agarwalla, Hridesh and Anothumakkool, Bihag and Das, Amitava}, + Date-Added = {2018-03-13 14:22:26 +0000}, + Date-Modified = {2018-03-13 14:22:33 +0000}, + Doi = {10.1039/C4CC09211B}, + Issue = {11}, + Journal = {Chem. Commun.}, + Pages = {2130--2133}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tuning of multiple luminescence outputs and white-light emission from a single gelator molecule through an ESIPT coupled AIEE process}, + Url = {http://dx.doi.org/10.1039/C4CC09211B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC09211B}} + +@article{Tan11b, + Author = {Tang, Kuo-Chun and Chang, Ming-Jen and Lin, Tsung-Yi and Pan, Hsiao-An and Fang, Tzu-Chien and Chen, Kew-Yu and Hung, Wen-Yi and Hsu, Yu-Hsiang and Chou, Pi-Tai}, + Date-Added = {2018-03-13 14:19:52 +0000}, + Date-Modified = {2018-03-13 14:20:08 +0000}, + Doi = {10.1021/ja2062693}, + Eprint = {https://doi.org/10.1021/ja2062693}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 21957929}, + Number = {44}, + Pages = {17738--17745}, + Title = {Fine Tuning the Energetics of Excited-State Intramolecular Proton Transfer (ESIPT): White Light Generation in A Single ESIPT System}, + Url = {https://doi.org/10.1021/ja2062693}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja2062693}} + +@article{Hey17, + Author = {Heyer, Elodie and Benelhadj, Karima and Budz{\'a}k, Simon and Jacquemin, Denis and Massue, Julien and Ulrich, Gilles}, + Date-Added = {2018-03-13 14:16:08 +0000}, + Date-Modified = {2018-03-13 14:16:16 +0000}, + Doi = {10.1002/chem.201700299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {benzazoles, density functional calculations, fluorescence, proton transport, solid-state reactions}, + Number = {30}, + Pages = {7324--7336}, + Title = {On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2′-Hydroxybenzofuran)benzazole (HBBX) Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201700299}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201700299}} + +@article{Kwo13, + Author = {Kwon, Ji Eon and Park, Sanghyuk and Park, Soo Young}, + Date-Added = {2018-03-13 14:15:34 +0000}, + Date-Modified = {2018-03-13 14:15:48 +0000}, + Doi = {10.1021/ja404256s}, + Eprint = {https://doi.org/10.1021/ja404256s}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 23876082}, + Number = {30}, + Pages = {11239--11246}, + Title = {Realizing Molecular Pixel System for Full-Color Fluorescence Reproduction: RGB-Emitting Molecular Mixture Free from Energy Transfer Crosstalk}, + Url = {https://doi.org/10.1021/ja404256s}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja404256s}} + +@article{Kwo11, + Author = {Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2018-03-13 14:07:10 +0000}, + Date-Modified = {2018-03-13 14:07:17 +0000}, + Doi = {10.1002/adma.201102046}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {excited-state intramolecular proton transfer, organic optoelectronics, fluorescence, sensor, imaging}, + Number = {32}, + Pages = {3615--3642}, + Publisher = {WILEY-VCH Verlag}, + Title = {Advanced Organic Optoelectronic Materials: Harnessing Excited-State Intramolecular Proton Transfer (ESIPT) Process}, + Url = {http://dx.doi.org/10.1002/adma.201102046}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201102046}} + +@article{Sta16c, + Author = {Anton J. Stasyuk and Piotr J. Cywi{\'n}ski and Daniel T. Gryko}, + Date-Added = {2018-03-13 13:52:29 +0000}, + Date-Modified = {2018-03-13 13:52:41 +0000}, + Doi = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}, + Issn = {1389-5567}, + Journal = {J. Photochem. Photobiol. C: Photochem. Rev.}, + Keywords = {Excited-state intramolecular proton transfer, Hydrogen bond, Imidazo[1,2-]pyridine, Aggregation-induced emission enhancement, Aromaticity}, + Pages = {116--137}, + Title = {Excited-state intramolecular proton transfer in 2′-(2′-hydroxyphenyl)imidazo[1,2-a]pyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Volume = {28}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1389556716300053}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochemrev.2016.05.003}} + +@article{Par09, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Kim, Se Hun and Seo, Jangwon and Chung, Kyeongwoon and Park, Sun-Young and Jang, Du-Jeon and Medina, Bego{\~n}a Mili{\'a}n and Gierschner, Johannes and Park, Soo Young}, + Date-Added = {2018-03-13 13:50:39 +0000}, + Date-Modified = {2018-03-13 13:50:49 +0000}, + Doi = {10.1021/ja902533f}, + Eprint = {https://doi.org/10.1021/ja902533f}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 19480450}, + Number = {39}, + Pages = {14043--14049}, + Title = {A White-Light-Emitting Molecule: Frustrated Energy Transfer between Constituent Emitting Centers}, + Url = {https://doi.org/10.1021/ja902533f}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja902533f}} + +@article{Suz18, + Abstract = {Fluorophores that can undergo excited-state intramolecular proton transfer (ESIPT) represent promising scaffolds for the design of compounds that show red-shifted fluorescence. Herein{,} we disclose new near infrared-emissive materials based on a dialkylamine-strapped 2{,}5-dithienylpyrrole as an ESIPT scaffold. The introduction of electron-accepting units to the terminal positions of this scaffold generates acceptor-[small pi]-donor-[small pi]-acceptor (A-[small pi]-D-[small pi]-A) type [small pi]-conjugated compounds. Following the ESIPT{,} the electron-donating ability of the core scaffold increases{,} which results in a substantially red-shifted emission in the NIR region{,} while increasing the oscillator strength. The electron-accepting units play a vital role to achieve intense and red-shifted emission from the ESIPT state. The strapped dialkylamine chain that forms an intramolecular hydrogen bond is also essential to induce the ESIPT. Moreover{,} an extended A-[small pi]-D-[small pi]-A skeleton enables two-photon excitation with the NIR light. One of the derivatives that satisfy these features{,} i.e.{,} borylethenyl-substituted 5{,} exhibited an intense NIR emission in polar solvents such as acetone ([small lambda]em = 708 nm{,} [capital Phi]F = 0.55) with a strong two-photon-absorption band in the NIR region.}, + Author = {Suzuki, Naoya and Suda, Kayo and Yokogawa, Daisuke and Kitoh-Nishioka, Hirotaka and Irle, Stephan and Ando, Akihiro and Abegao, Luis M. G. and Kamada, Kenji and Fukazawa, Aiko and Yamaguchi, Shigehiro}, + Date-Added = {2018-03-13 13:46:25 +0000}, + Date-Modified = {2018-03-13 13:46:36 +0000}, + Doi = {10.1039/C8SC00066B}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {2666--2673}, + Publisher = {The Royal Society of Chemistry}, + Title = {Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold}, + Url = {http://dx.doi.org/10.1039/C8SC00066B}, + Volume = {9}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8SC00066B}} + +@article{Sta16b, + Abstract = {A series of new amino (NH)-type intramolecular hydrogen-bonding (H-bonding) compounds have been strategically designed and synthesized. These molecules comprise a 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline moiety{,} in which one of the amino hydrogens was replaced with substituents of different electronic properties. This{,} together with the versatile capability for modifying the parent moiety{,} makes feasible comprehensive spectroscopy and dynamics studies of excited-state intramolecular proton transfer (ESIPT) as a function of N-H acidity. Different from other (NH)-type ESIPT systems where the ESIPT rate and exergonicity increase with an increase in the N-H acidity and hence the H-bonding strength{,} the results reveal an irregular relationship among ESIPT dynamics{,} thermodynamics and H-bond strength. This discrepancy may be rationalized by the localized zwitterionic nature of 2-(imidazo[1{,}2-a]pyridin-2-yl)aniline in the proton-transfer tautomer form{,} which is different from the [small pi]-delocalized tautomer form in other (NH)-type ESIPT systems.}, + Author = {Stasyuk, Anton J. and Chen, Yi-Ting and Chen, Chi-Lin and Wu, Pei-Jhen and Chou, Pi-Tai}, + Date-Added = {2018-03-13 13:45:45 +0000}, + Date-Modified = {2018-03-13 13:45:56 +0000}, + Doi = {10.1039/C6CP05236C}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {24428--24436}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new class of N-H excited-state intramolecular proton transfer (ESIPT) molecules bearing localized zwitterionic tautomers}, + Url = {http://dx.doi.org/10.1039/C6CP05236C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05236C}} + +@article{Sta83, + Author = {D. Stahel and M. Leoni and K. Dressler}, + Date-Added = {2018-03-12 15:33:41 +0000}, + Date-Modified = {2018-03-12 15:34:29 +0000}, + Doi = {10.1063/1.446166}, + Eprint = {https://doi.org/10.1063/1.446166}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2541--2558}, + Title = {Nonadiabatic Representations of the $^1\Sigma^+_u$ and $^1\Pi_u$ States of the N$_2$ Molecule}, + Url = {https://doi.org/10.1063/1.446166}, + Volume = {79}, + Year = {1983}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.446166}} + +@article{Pon17, + Author = {Ponce-Vargas, Miguel and Azarias, Clo{\'e} and Jacquemin, Denis and Le Guennic, Boris}, + Date-Added = {2018-03-11 05:14:39 +0000}, + Date-Modified = {2018-03-11 05:14:53 +0000}, + Doi = {10.1021/acs.jpcb.7b09698}, + Eprint = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Journal = {J. Phys. Chem. B}, + Number = {48}, + Pages = {10850--10858}, + Title = {Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing}, + Url = {https://doi.org/10.1021/acs.jpcb.7b09698}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcb.7b09698}} + +@article{Odd85, + Author = {Jens Oddershede and Norbert E. Gr{\=u}ner and Geerd H.F. Diercksen}, + Date-Added = {2018-03-10 05:47:01 +0000}, + Date-Modified = {2018-03-21 10:09:55 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(85)87039-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {303--310}, + Title = {Comparison Between Equation of Motion and Polarization Propagator Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Volume = {97}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010485870397}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(85)87039-7}} + +@article{Shi13b, + Author = {Shi, De-Heng and Li, Wen-Tao and Sun, Jin-Feng and Zhu, Zun-Lue}, + Date-Added = {2018-03-09 09:56:31 +0000}, + Date-Modified = {2018-03-09 09:56:43 +0000}, + Doi = {10.1002/qua.24036}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {potential energy curve, spectroscopic parameter, relativistic correction, core-valence correlation correction, molecular constant}, + Number = {7}, + Pages = {934--942}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule}, + Url = {http://dx.doi.org/10.1002/qua.24036}, + Volume = {113}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24036}} + +@article{Ohu04, + Author = {Ohulchanskyy, Tymish Y. and Donnelly, David J. and Detty, Michael R. and Prasad, Paras N.}, + Date-Added = {2018-03-05 21:15:59 +0000}, + Date-Modified = {2018-03-05 21:16:13 +0000}, + Doi = {10.1021/jp0370674}, + Eprint = {https://doi.org/10.1021/jp0370674}, + Journal = {J. Phys. Chem. B}, + Number = {25}, + Pages = {8668--8672}, + Title = {Heteroatom Substitution Induced Changes in Excited-State Photophysics and Singlet Oxygen Generation in Chalcogenoxanthylium Dyes:  Effect of Sulfur and Selenium Substitutions}, + Url = {https://doi.org/10.1021/jp0370674}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp0370674}} + +@article{Det04, + Author = {Michael R Detty and Paras N Prasad and David J Donnelly and Tymish Ohulchanskyy and Scott L Gibson and Russell Hilf}, + Date-Added = {2018-03-05 21:15:22 +0000}, + Date-Modified = {2018-03-05 21:15:40 +0000}, + Doi = {https://doi.org/10.1016/j.bmc.2004.03.029}, + Issn = {0968-0896}, + Journal = {Bioorg. Med Chem.}, + Keywords = {Photodynamic therapy, Anticancer drugs, Photosensitizers, Tetramethylrosamines, Thioxanthylium, Selenoxanthylium}, + Number = {10}, + Pages = {2537--2544}, + Title = {Synthesis, properties, and photodynamic properties in vitro of heavy-chalcogen analogues of tetramethylrosamine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Volume = {12}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0968089604002147}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bmc.2004.03.029}} + +@article{Che17, + Author = {Chen, Hua and Dong, Baoli and Tang, Yonghe and Lin, Weiying}, + Date-Added = {2018-03-05 21:03:45 +0000}, + Date-Modified = {2018-06-14 10:20:52 +0000}, + Doi = {10.1021/acs.accounts.7b00087}, + Eprint = {https://doi.org/10.1021/acs.accounts.7b00087}, + Journal = {Acc. Chem. Res.}, + Number = {6}, + Pages = {1410--1422}, + Title = {A Unique ``Integration'' Strategy for the Rational Design of Optically Tunable Near-Infrared Fluorophores}, + Url = {https://doi.org/10.1021/acs.accounts.7b00087}, + Volume = {50}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.7b00087}} + +@article{Sun16, + Author = {Sun, Wen and Guo, Shigang and Hu, Chong and Fan, Jiangli and Peng, Xiaojun}, + Date-Added = {2018-03-05 21:00:57 +0000}, + Date-Modified = {2018-06-14 10:21:14 +0000}, + Doi = {10.1021/acs.chemrev.6b00001}, + Eprint = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Journal = {Chem. Rev.}, + Number = {14}, + Pages = {7768--7817}, + Title = {Recent Development of Chemosensors Based on Cyanine Platforms}, + Url = {https://doi.org/10.1021/acs.chemrev.6b00001}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.6b00001}} + +@article{Hon17, + Author = {Hong, Guosong and Antaris, Alexander L. and Dai, Hongjie}, + Date = {2017/01/10/online}, + Date-Added = {2018-03-05 20:57:46 +0000}, + Date-Modified = {2018-03-11 05:01:46 +0000}, + Day = {10}, + Journal = {Nature Bio Eng.}, + L3 = {10.1038/s41551-016-0010; https://www.nature.com/articles/s41551-016-0010#supplementary-information}, + M3 = {Review Article}, + Month = {01}, + Pages = {0010}, + Publisher = {Macmillan Publishers Limited SN -}, + Title = {Near-infrared fluorophores for biomedical imaging}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1038/s41551-016-0010}, + Volume = {1}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1038/s41551-016-0010}} + +@article{Cha91b, + Author = {Lek Chantranupong and Gerhard Hirsch and Robert J. Buenker and Mineo Kimura and Michael A. Dillon}, + Date-Added = {2018-03-05 07:55:29 +0000}, + Date-Modified = {2018-03-21 10:09:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)89038-C}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {13--21}, + Title = {Theoretical Study of the Electronic Spectrum of Ammonia: Generalized Oscillator Strength Calculations for the $A$-$X$ Transition}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Volume = {154}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049189038C}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)89038-C}} + +@article{Abu84, + Abstract = {Near-threshold electron-impact excitation of ammonia and methylamine have been explored in a trapped-electron spectrometer. The lowest triplet state in each molecule lies 0.4 eV below the singlet state{,} consistent with the accepted Rydberg description of the state.}, + Author = {Abuain, Taher and Walker, Isobel C. and Dance, Donald F.}, + Date-Added = {2018-03-05 06:58:39 +0000}, + Date-Modified = {2018-03-21 10:09:04 +0000}, + Doi = {10.1039/F29848000641}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {641--645}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet State in Ammonia and Methylamine Detected by Electron-Impact Excitation}, + Url = {http://dx.doi.org/10.1039/F29848000641}, + Volume = {80}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29848000641}} + +@article{Ben91, + Author = {Mondher Ben Arfa and Michel Tronc}, + Date-Added = {2018-03-05 06:55:37 +0000}, + Date-Modified = {2018-03-05 06:56:13 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(91)87014-M}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {143--148}, + Title = {Lowest Energy Triplet States of Group Vb Hydrides: NH$_3$ (ND$_3$) and PH$_3$}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Volume = {155}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187014M}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(91)87014-M}} + +@article{Har71, + Author = {William R. Harshbarger}, + Date-Added = {2018-03-05 06:46:30 +0000}, + Date-Modified = {2018-03-05 06:46:47 +0000}, + Doi = {10.1063/1.1675207}, + Eprint = {https://doi.org/10.1063/1.1675207}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2504-2509}, + Title = {Identification of the $\tilde{C}$ State of Ammonia by Electron Impact Spectroscopy}, + Url = {https://doi.org/10.1063/1.1675207}, + Volume = {54}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1675207}} + +@article{Kim68, + Author = {Kim, Yong-Ki and Inokuti, Mitio and Chamberlain, George E. and Mielczarek, S. R.}, + Date-Added = {2018-03-05 06:44:53 +0000}, + Date-Modified = {2018-03-05 06:44:57 +0000}, + Doi = {10.1103/PhysRevLett.21.1146}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {0}, + Pages = {1146--1148}, + Publisher = {American Physical Society}, + Title = {Minima of Generalized Oscillator Strengths}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Volume = {21}, + Year = {1968}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.21.1146}, + Bdsk-Url-2 = {https://dx.doi.org/10.1103/PhysRevLett.21.1146}} + +@article{Ske65, + Author = {Ausma Skerbele and Edwin N. Lassettre}, + Date-Added = {2018-03-05 06:42:50 +0000}, + Date-Modified = {2018-03-21 10:08:30 +0000}, + Doi = {10.1063/1.1695705}, + Eprint = {https://doi.org/10.1063/1.1695705}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {395--401}, + Title = {Electron-Impact Spectra}, + Url = {https://doi.org/10.1063/1.1695705}, + Volume = {42}, + Year = {1965}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1695705}} + +@article{Bar97, + Author = {Rodney J. Bartlett and Janet E. Del Bene and S.Ajith Perera and Rene{\'e}Peloquin Mattie}, + Date-Added = {2018-03-04 19:19:41 +0000}, + Date-Modified = {2018-03-27 06:51:30 +0000}, + Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects}, + Pages = {157--168}, + Title = {Ammonia: The Prototypical Lone Pair Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Volume = {400}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}} + +@article{Mul01, + Abstract = {{\enspace}The presence of low-lying Rydberg states interspersed among valence states constitutes a substantial challenge for the accurate quantum chemical calculation of electronically excited states because of the need to treat a relatively large number of states simultaneously. We present a general and efficient scheme that allows the treatment of a large number of Rydberg and valence states at the MR-CISD, MR-CISD+Q and MR-AQCC levels while using only a fraction of the size of the configuration space as compared to a full complete-active-space reference wave function. This scheme is applied to the calculation of vertical excitations and various avoided crossings between ten Rydberg and five valence singlet states of formaldehyde including transition dipole moments and oscillator strengths. Basis set effects, choice of configuration space and size-extensivity corrections have been considered. It is found that size-extensivity effects as computed by MR-CISD+Q and MR-AQCC play an important role especially for the description of the $\pi$$\pi$* state and for avoided crossings in which this state is involved.}, + Author = {M{\"u}ller, Thomas and Lischka, Hans}, + Date-Added = {2018-03-02 21:05:08 +0000}, + Date-Modified = {2018-03-02 21:05:25 +0000}, + Day = {01}, + Doi = {10.1007/s002140100286}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Month = {Oct}, + Number = {5}, + Pages = {369--378}, + Title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, + Url = {https://doi.org/10.1007/s002140100286}, + Volume = {106}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}} + +@book{Rob85b, + Author = {Melvin B. Robin}, + Date-Added = {2018-03-02 17:09:07 +0000}, + Date-Modified = {2018-03-02 17:09:28 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Publisher = {Academic Press}, + Title = {Higher Excited States of Polyatomic Molecules}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Wil80b, + Abstract = {Energy-loss spectra of C 2 H 4 and C 2 D 4 are presented covering the energy-loss range 6-11 eV, using incident electron energies in the range 5-100 eV above threshold, and scattering angles up to 60 degrees . Members of several optically assigned Rydberg series were identified, and their intensities measured at a number of scattering angles. Each transition was then classified as electric dipole or quadrupole allowed, and this information was used to assign the Rydberg orbitals involved. Four new triplet Rydberg states have been observed, and their assignments are also discussed. For two of the triplet states, more than one vibrational level was observed, and where possible the frequencies of the symmetric C=C stretch and CH 2 torsional modes were obtained. For the lowest triplet Rydberg state, the barrier to internal rotation of the CH 2 groups was estimated to be 0.08 eV.}, + Author = {D G Wilden and J Comer}, + Date-Added = {2018-03-02 16:57:01 +0000}, + Date-Modified = {2018-03-02 16:58:47 +0000}, + Journal = {J. Phys. B}, + Number = {5}, + Pages = {1009--1021}, + Title = {Rydberg States of C$_2$H$_4$ and C$_2$D$_4$ : Assignments Using the Technique of Low-Energy Electron Energy-Loss Spectroscopy}, + Url = {http://stacks.iop.org/0022-3700/13/i=5/a=026}, + Volume = {13}, + Year = {1980}, + Bdsk-Url-1 = {http://stacks.iop.org/0022-3700/13/i=5/a=026}} + +@article{Vee76, + Author = {Van Veen, E.H.}, + Date-Added = {2018-03-02 16:54:23 +0000}, + Date-Modified = {2018-03-02 16:54:40 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)85412-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {540--543}, + Title = {Low-energy electron-impact spectroscopy on ethylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Volume = {41}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476854127}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)85412-7}} + +@article{Dre87, + Author = {R. Dressler and M. Allan}, + Date-Added = {2018-03-02 12:47:22 +0000}, + Date-Modified = {2018-03-02 15:22:45 +0000}, + Doi = {10.1063/1.452864}, + Eprint = {https://doi.org/10.1063/1.452864}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4510-4518}, + Title = {A Dissociative Electron Attachment, Electron Transmission, and Electron Energyâ€Loss Study of the Temporary Negative Ion of Acetylene}, + Url = {https://doi.org/10.1063/1.452864}, + Volume = {87}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452864}} + +@article{Zha15c, + Author = {Zhang, Jianjian and Ning, Lulu and Liu, Jiting and Wang, Jianxi and Yu, Bianfei and Liu, Xiaoyan and Yao, Xiaojun and Zhang, Ziping and Zhang, Haixia}, + Date-Added = {2018-03-02 08:22:46 +0000}, + Date-Modified = {2018-06-14 10:20:58 +0000}, + Doi = {10.1021/acs.analchem.5b02527}, + Eprint = {https://doi.org/10.1021/acs.analchem.5b02527}, + Journal = {Anal. Chem.}, + Number = {17}, + Pages = {9101-9107}, + Title = {Naked-Eye and Near-Infrared Fluorescence Probe for Hydrazine and Its Applications in In Vitro and In Vivo Bioimaging}, + Url = {https://doi.org/10.1021/acs.analchem.5b02527}, + Volume = {87}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.analchem.5b02527}} + +@article{Xie17, + Author = {Jun-Ying Xie and Chun-Yan Li and Yong-Fei Li and Ya-Jun Fu and Shi-Xin Nie and Hong-Yan Tan}, + Date-Added = {2018-03-02 08:18:10 +0000}, + Date-Modified = {2018-03-02 08:18:21 +0000}, + Doi = {https://doi.org/10.1016/j.dyepig.2016.09.046}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Near-infrared, Fluorescent chemosensor, Aluminum ion, Rhodamine, Bioimaging}, + Pages = {817--824}, + Title = {A near-infrared chemosensor for determination of trivalent aluminum ions in living cells and tissues}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Volume = {136}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720816304570}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2016.09.046}} + +@article{Xia16, + Abstract = {Three functional dyes based on a chromenylium skeleton were prepared. The chromenylium-based fluorophores were regarded as acceptor parts and the aniline served as donor parts; their pH-dependent fluorescent responses were used to evaluate the photoinduced electron transfer (PET) or intramolecular charge transfer (ICT) processes between the chromenylium-based fluorophores and aniline. Two chromenylium-indole hybrid functional dyes (1a-b) respectively showed a fluorescence enhancement and decrease with increasing acidity{,} while chromenylium-coumarin hybrid dye (1c) gave an OFF-ON response towards a gradually decreasing pH. The three dyes gave emissions at 675-850 nm when they were excited at 650 nm{,} and the calculated pKa values of 1a-c are 4.13{,} 3.15 and 2.48{,} respectively. The optical responses were also illustrated by (TD)DFT calculation; the OFF-ON emission of dye 1c was mainly controlled by the PET process{,} and both PET and ICT processes were found between the aniline parts and the chromenylium-indole parts in dyes 1a-b.}, + Author = {Xiao, Jin-Wei and Zhu, Wei-Jin and Sun, Ru and Xu, Yu-Jie and Ge, Jian-Feng}, + Date-Added = {2018-03-02 08:06:04 +0000}, + Date-Modified = {2018-03-02 08:06:14 +0000}, + Doi = {10.1039/C6RA19831G}, + Issue = {101}, + Journal = {RSC Adv.}, + Pages = {98985--98993}, + Publisher = {The Royal Society of Chemistry}, + Title = {Evaluation of electron or charge transfer processes between chromenylium-based fluorophores and protonated-deprotonated aniline}, + Url = {http://dx.doi.org/10.1039/C6RA19831G}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA19831G}} + +@article{Che16, + Abstract = {Hydrogen sulfide (H2S) and sulfite (SO32-) are two important sulfur-containing species that play different and important roles in industrial and biological processes. Accordingly{,} the development of efficient methods for simple{,} rapid{,} sensitive and selective monitoring of H2S and SO32- is of the utmost importance in both environmental and biological sciences. In this study{,} we developed a new dual functional probe NIR-DNP for discriminative detection of H2S and SO32-. This probe can sense H2S and SO32- via two different approaches{,} a significant near-infrared fluorescence enhancement and color change from purple to cyan induced by H2S as well as a visible color change from purple to colorless caused by SO32-. The detection limits of the probe NIR-DNP for H2S and SO32- in aqueous solutions were 36.53 nM and 33.33 nM{,} respectively. Competitive experiments demonstrated that the probe NIR-DNP had a high fluorescence selectivity for H2S and excellent colorimetric selectivity for SO32- over other analytes. The sensing mechanism of the probe toward H2S and SO32- was based on the H2S-induced thiolysis of dinitrophenyl ether and SO32--induced nucleophilic addition{,} respectively. Further investigation showed that the probe NIR-DNP could be used to develop an easy-to-prepare and easy-to-detect paper-based test strip for cheap and effective detection of SO32-. Also{,} the probe NIR-DNP has the potential to image exogenous and endogenous H2S in living cells.}, + Author = {Chen, Sheng and Ma, Chao and Yuan, Mao-Sen and Wang, Wenji and Wang, Dong-En and Chen, Shu-Wei and Wang, Jinyi}, + Date-Added = {2018-03-02 08:04:03 +0000}, + Date-Modified = {2018-03-02 08:05:07 +0000}, + Doi = {10.1039/C6RA15065A}, + Issue = {88}, + Journal = {RSC Adv.}, + Pages = {85529--85537}, + Publisher = {The Royal Society of Chemistry}, + Title = {A dual functional probe: sensitive fluorescence response to H2S and colorimetric detection for SO32-}, + Url = {http://dx.doi.org/10.1039/C6RA15065A}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6RA15065A}} + +@article{Zho17, + Author = {Zhou, Liyi and Wang, Qianqian and Tan, Yi and Lang, Matthew J. and Sun, Hongyan and Liu, Xiaogang}, + Date-Added = {2018-03-02 07:58:37 +0000}, + Date-Modified = {2018-03-02 07:58:45 +0000}, + Doi = {10.1002/chem.201701365}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescence, fluorescent probes, hydrogen sulphide, near-infrared, two-photon}, + Number = {36}, + Pages = {8736--8740}, + Title = {Rational Development of Near-Infrared Fluorophores with Large Stokes Shifts, Bright One-Photon, and Two-Photon Emissions for Bioimaging and Biosensing Applications}, + Url = {http://dx.doi.org/10.1002/chem.201701365}, + Volume = {23}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201701365}} + +@article{Pal08, + Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban}, + Date-Added = {2018-03-02 06:46:12 +0000}, + Date-Modified = {2018-03-02 06:46:47 +0000}, + Doi = {10.1080/00268970802454786}, + Eprint = {https://doi.org/10.1080/00268970802454786}, + Journal = {Mol. Phys.}, + Number = {20}, + Pages = {2333--2344}, + Publisher = {Taylor & Francis}, + Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S}, + Url = {https://doi.org/10.1080/00268970802454786}, + Volume = {106}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}} + +@article{Rub08, + Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2018-03-02 06:44:42 +0000}, + Date-Modified = {2018-03-02 06:45:04 +0000}, + Doi = {10.1063/1.2837827}, + Eprint = {https://doi.org/10.1063/1.2837827}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104305}, + Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character}, + Url = {https://doi.org/10.1063/1.2837827}, + Volume = {128}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}} + +@article{Sce18, + Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos}, + Date-Added = {2018-03-01 20:01:12 +0000}, + Date-Modified = {2018-03-27 06:54:04 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1395--1402}, + Title = {Deterministic Construction of Nodal Surfaces Within Quantum Monte Carlo: The Case of FeS}, + Volume = {14}, + Year = {2018}} + +@misc{QP, + Author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel}, + Date-Added = {2018-02-28 20:16:02 +0000}, + Date-Modified = {2018-02-28 20:16:02 +0000}, + Doi = {10.5281/zenodo.200970}, + Month = {Dec}, + Note = {\url{https://github.com/LCPQ/quantum_package}}, + Publisher = {Zenodo}, + Title = {Quantum Package v1.0}, + Url = {https://github.com/LCPQ/quantum_package}, + Year = {2016}, + Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package}, + Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}} + +@article{Zim17, + Author = {Zimmerman, Paul M.}, + Date-Added = {2018-02-28 20:04:02 +0000}, + Date-Modified = {2018-02-28 20:04:02 +0000}, + Doi = {10.1063/1.4977727}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {10}, + Pages = {104102}, + Publisher = {AIP Publishing}, + Title = {Incremental full configuration interaction}, + Url = {http://dx.doi.org/10.1063/1.4977727}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}} + +@article{Oht17, + Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya}, + Date-Added = {2018-02-28 20:03:41 +0000}, + Date-Modified = {2018-02-28 20:03:41 +0000}, + Doi = {10.1063/1.4993214}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034102}, + Publisher = {AIP Publishing}, + Title = {Selected configuration interaction method using sampled first-order corrections to wave functions}, + Url = {http://dx.doi.org/10.1063/1.4993214}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}} + +@article{Per17, + Author = {Per, Manolo C. and Cleland, Deidre M.}, + Date-Added = {2018-02-28 20:03:23 +0000}, + Date-Modified = {2018-02-28 20:03:23 +0000}, + Doi = {10.1063/1.4981527}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {16}, + Pages = {164101}, + Publisher = {AIP Publishing}, + Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1063/1.4981527}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}} + +@article{Tub16, + Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta}, + Date-Added = {2018-02-28 20:03:01 +0000}, + Date-Modified = {2018-02-28 20:03:01 +0000}, + Doi = {10.1063/1.4955109}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {4}, + Pages = {044112}, + Publisher = {AIP Publishing}, + Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method}, + Url = {http://dx.doi.org/10.1063/1.4955109}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}} + +@article{Sch16, + Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.}, + Date-Added = {2018-02-28 20:02:35 +0000}, + Date-Modified = {2020-03-02 16:51:42 +0100}, + Doi = {10.1063/1.4948308}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = apr, + Number = {16}, + Pages = {161106}, + Shorttitle = {Communication}, + Title = {{An} Adaptive Configuration Interaction Approach for Strongly Correlated Electrons with Tunable Accuracy}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Urldate = {2017-11-17}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}} + +@article{Liu16b, + Author = {Liu, Wenjian and Hoffmann, Mark R.}, + Date-Added = {2018-02-28 20:02:02 +0000}, + Date-Modified = {2018-02-28 20:02:08 +0000}, + Doi = {10.1021/acs.jctc.5b01099}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {3}, + Pages = {1169--1178}, + Publisher = {American Chemical Society (ACS)}, + Title = {iCI: Iterative CI toward full CI}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b01099}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}} + +@article{Sce14, + Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-02-28 20:00:17 +0000}, + Doi = {10.1063/1.4903985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {24}, + Pages = {244110}, + Publisher = {AIP Publishing}, + Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms}, + Url = {http://dx.doi.org/10.1063/1.4903985}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}} + +@article{Sce16, + Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel}, + Date-Added = {2018-02-28 20:00:17 +0000}, + Date-Modified = {2018-03-02 04:02:12 +0000}, + Doi = {10.1002/jcc.24382}, + Issn = {0192-8651}, + Journal = {J. Comput. Chem.}, + Month = {Jun}, + Number = {20}, + Pages = {1866--1875}, + Publisher = {Wiley-Blackwell}, + Title = {Quantum Monte Carlo with Very Large Multideterminant Wavefunctions}, + Url = {http://dx.doi.org/10.1002/jcc.24382}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}} + +@article{Gar17b, + Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel}, + Date-Added = {2018-02-28 19:59:37 +0000}, + Date-Modified = {2018-03-02 04:02:41 +0000}, + Doi = {10.1063/1.4992127}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jul}, + Number = {3}, + Pages = {034101}, + Publisher = {AIP Publishing}, + Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.4992127}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}} + +@article{Gar17, + Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony}, + Date-Added = {2018-02-28 19:59:01 +0000}, + Date-Modified = {2018-04-23 13:26:48 +0000}, + Doi = {10.1063/1.4980034}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {154107}, + Publisher = {AIP Publishing}, + Title = {Alternative Definition of Excitation Amplitudes in Multi-Reference State-Specific Coupled Cluster}, + Url = {http://dx.doi.org/10.1063/1.4980034}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}} + +@inbook{Caf16b, + Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, + Booktitle = {Recent Progress in Quantum Monte Carlo}, + Chapter = {2}, + Date-Added = {2018-02-28 19:58:53 +0000}, + Date-Modified = {2018-02-28 19:58:53 +0000}, + Doi = {10.1021/bk-2016-1234.ch002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-2016-1234.ch002}, + Pages = {15-46}, + Title = {Using CIPSI Nodes in Diffusion Monte Carlo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Year = {2016}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} + +@article{Caf14, + Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, + Date-Added = {2018-02-28 19:58:46 +0000}, + Date-Modified = {2018-04-23 13:25:05 +0000}, + Doi = {10.1021/ct5004252}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Dec}, + Number = {12}, + Pages = {5286--5296}, + Publisher = {American Chemical Society (ACS)}, + Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl$_2$ Molecule}, + Url = {http://dx.doi.org/10.1021/ct5004252}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} + +@article{Caf16, + Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, + Date-Added = {2018-02-28 19:58:39 +0000}, + Date-Modified = {2018-03-02 04:01:36 +0000}, + Doi = {10.1063/1.4947093}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Apr}, + Number = {15}, + Pages = {151103}, + Publisher = {AIP Publishing}, + Title = {Toward an Improved Control of the Fixed-Node Error in Quantum Monte Carlo: The Case of the Water Molecule}, + Url = {http://dx.doi.org/10.1063/1.4947093}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} + +@article{Gin13, + Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:00:52 +0000}, + Doi = {10.1139/cjc-2013-0017}, + Issn = {1480-3291}, + Journal = {Can. J. Chem.}, + Month = {Sep}, + Number = {9}, + Pages = {879--885}, + Publisher = {Canadian Science Publishing}, + Title = {Using Perturbatively Selected Configuration Interaction in Quantum Monte Carlo Calculations}, + Url = {http://dx.doi.org/10.1139/cjc-2013-0017}, + Volume = {91}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}} + +@article{Gin15, + Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-03-02 04:01:13 +0000}, + Doi = {10.1063/1.4905528}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jan}, + Number = {4}, + Pages = {044115}, + Publisher = {AIP Publishing}, + Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve of the Fluorine Molecule F$_2$ Using Selected Configuration Interaction Trial Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.4905528}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} + +@article{Gin16, + Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4940781}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Feb}, + Number = {6}, + Pages = {064101}, + Publisher = {AIP Publishing}, + Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism}, + Url = {http://dx.doi.org/10.1063/1.4940781}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}} + +@article{Gin17a, + Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-02-28 19:57:25 +0000}, + Doi = {10.1063/1.4984616}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {22}, + Pages = {224108}, + Publisher = {AIP Publishing}, + Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves}, + Url = {http://dx.doi.org/10.1063/1.4984616}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}} + +@article{Gin17b, + Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.}, + Date-Added = {2018-02-28 19:57:25 +0000}, + Date-Modified = {2018-07-18 09:18:32 +0000}, + Doi = {10.1016/j.comptc.2017.03.001}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Month = {Sep}, + Pages = {134--140}, + Publisher = {Elsevier BV}, + Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects}, + Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}, + Volume = {1116}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}} + +@article{Boo09, + Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, + Date-Added = {2018-02-28 19:56:23 +0000}, + Date-Modified = {2019-10-02 22:37:52 +0200}, + Doi = {10.1063/1.3193710}, + File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = aug, + Number = {5}, + Pages = {054106}, + Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, + Title = {Fermion {Monte} {Carlo} Without Fixed Nodes: {A} Game of Life, Death, and Annihilation in {Slater} Determinant Space}, + Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Urldate = {2017-11-13}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}} + +@article{Abr05, + Author = {Abrams, Micah L. and Sherrill, C. David}, + Date-Added = {2018-02-28 19:56:03 +0000}, + Date-Modified = {2018-02-28 19:56:03 +0000}, + Doi = {10.1016/j.cplett.2005.06.107}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Month = {Aug}, + Number = {1-3}, + Pages = {121--124}, + Publisher = {Elsevier BV}, + Title = {Important configurations in configuration interaction and coupled-cluster wave functions}, + Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, + Volume = {412}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} + +@article{Kno15, + Author = {Knowles, Peter J.}, + Date-Added = {2018-02-28 19:55:42 +0000}, + Date-Modified = {2018-02-28 19:55:42 +0000}, + Doi = {10.1080/00268976.2014.1003621}, + Issn = {1362-3028}, + Journal = {Mol. Phys.}, + Month = {Jan}, + Number = {13-14}, + Pages = {1655--1660}, + Publisher = {Informa UK Limited}, + Title = {Compressive sampling in configuration interaction wavefunctions}, + Url = {http://dx.doi.org/10.1080/00268976.2014.1003621}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}} + +@article{Byt09, + Author = {Bytautas, Laimutis and Ruedenberg, Klaus}, + Date-Added = {2018-02-28 19:55:05 +0000}, + Date-Modified = {2018-02-28 19:55:05 +0000}, + Doi = {10.1016/j.chemphys.2008.11.021}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1-3}, + Pages = {64--75}, + Publisher = {Elsevier BV}, + Title = {A priori identification of configurational deadwood}, + Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, + Volume = {356}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} + +@article{Bun06, + Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon}, + Date-Added = {2018-02-28 19:54:51 +0000}, + Date-Modified = {2018-02-28 19:54:51 +0000}, + Doi = {10.1063/1.2207621}, + File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, + Issn = {0021-9606}, + Journal = {J. Chem. Phys.}, + Month = jul, + Number = {1}, + Pages = {014108}, + Title = {Select-divide-and-conquer method for large-scale configuration interaction}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Urldate = {2017-11-17}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}} + +@article{Eva14, + Author = {Evangelista, Francesco A.}, + Date-Added = {2018-02-28 19:54:23 +0000}, + Date-Modified = {2020-03-02 16:50:58 +0100}, + Doi = {10.1063/1.4869192}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Mar}, + Number = {12}, + Pages = {124114}, + Publisher = {AIP Publishing}, + Title = {Adaptive Multiconfigurational Wave Functions}, + Url = {http://dx.doi.org/10.1063/1.4869192}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}} + +@article{Hol16, + Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-02-28 19:53:27 +0000}, + Doi = {10.1021/acs.jctc.6b00407}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Aug}, + Number = {8}, + Pages = {3674--3680}, + Publisher = {American Chemical Society (ACS)}, + Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00407}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}} + +@article{Hol17, + Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep}, + Date-Added = {2018-02-28 19:53:19 +0000}, + Date-Modified = {2018-03-02 04:03:27 +0000}, + Doi = {10.1063/1.4998614}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Oct}, + Number = {16}, + Pages = {164111}, + Publisher = {AIP Publishing}, + Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction}, + Url = {http://dx.doi.org/10.1063/1.4998614}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}} + +@article{Sha17, + Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.}, + Date-Added = {2018-02-28 19:52:58 +0000}, + Date-Modified = {2018-02-28 19:53:02 +0000}, + Doi = {10.1021/acs.jctc.6b01028}, + Issn = {1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Month = {Mar}, + Number = {4}, + Pages = {1595--1604}, + Publisher = {American Chemical Society (ACS)}, + Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}} + +@article{Ill88, + Author = {Illas, F. and Rubio, J. and Ricart, J. M.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + Doi = {10.1063/1.455405}, + File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = nov, + Number = {10}, + Pages = {6376--6384}, + Title = {Approximate natural orbitals and the convergence of a second order multireference manyâ€body perturbation theory ({CIPSI}) algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.455405}, + Urldate = {2017-11-14}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}} + +@article{Pov92, + Author = {Povill, A. and Rubio, J. and Illas, F.}, + Date-Added = {2018-02-28 19:52:28 +0000}, + Date-Modified = {2018-02-28 19:52:28 +0000}, + File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html}, + Journal = {Theor. Chem. Acc.}, + Number = {3}, + Pages = {229--238}, + Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm}, + Volume = {82}, + Year = {1992}} + +@article{Cim85, + Author = {Cimiraglia, Renzo}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + Doi = {10.1063/1.449362}, + File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html}, + Issn = {0021-9606, 1089-7690}, + Journal = {J. Chem. Phys.}, + Language = {en}, + Month = aug, + Number = {4}, + Pages = {1746--1749}, + Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques}, + Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm}, + Url = {http://aip.scitation.org/doi/10.1063/1.449362}, + Urldate = {2017-11-14}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}} + +@article{Cim87, + Author = {Cimiraglia, Renzo and Persico, Maurizio}, + Date-Added = {2018-02-28 19:51:31 +0000}, + Date-Modified = {2018-02-28 19:51:31 +0000}, + File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf}, + Journal = {J. Comput. Chem.}, + Number = {1}, + Pages = {39--47}, + Shorttitle = {Recent advances in multireference second order perturbation {CI}}, + Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited}, + Volume = {8}, + Year = {1987}} + +@article{Eva83, + Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul}, + Date-Added = {2018-02-28 19:50:55 +0000}, + Date-Modified = {2018-03-02 04:00:36 +0000}, + Doi = {10.1016/0301-0104(83)85011-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Month = {Feb}, + Number = {1}, + Pages = {91--102}, + Publisher = {Elsevier BV}, + Title = {Convergence of an Improved CIPSI Algorithm}, + Url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}, + Volume = {75}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}} + +@article{Hur73, + Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.}, + Date-Added = {2018-02-28 19:50:18 +0000}, + Date-Modified = {2018-03-21 10:08:07 +0000}, + Doi = {10.1063/1.1679199}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Jun}, + Number = {12}, + Pages = {5745--5759}, + Publisher = {AIP Publishing}, + Title = {Iterative Perturbation Calculations of Ground and Excited State Energies from Multiconfigurational Zeroth-Order Wavefunctions}, + Url = {http://dx.doi.org/10.1063/1.1679199}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}} + +@article{Whi69, + Author = {Whitten, J. L. and Hackmeyer, Melvyn}, + Date-Added = {2018-02-28 19:50:00 +0000}, + Date-Modified = {2018-02-28 19:50:04 +0000}, + Doi = {10.1063/1.1671985}, + Issn = {1089-7690}, + Journal = {J. Chem. Phys.}, + Month = {Dec}, + Number = {12}, + Pages = {5584--5596}, + Publisher = {AIP Publishing}, + Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde}, + Url = {http://dx.doi.org/10.1063/1.1671985}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}} + +@article{Ben69, + Author = {Bender, Charles F. and Davidson, Ernest R.}, + Date-Added = {2018-02-28 19:49:13 +0000}, + Date-Modified = {2018-02-28 19:49:17 +0000}, + Doi = {10.1103/physrev.183.23}, + Issn = {0031-899X}, + Journal = {Phys. Rev.}, + Month = {Jul}, + Number = {1}, + Pages = {23--30}, + Publisher = {American Physical Society (APS)}, + Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides}, + Url = {http://dx.doi.org/10.1103/physrev.183.23}, + Volume = {183}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}} + +@article{Kuc91, + Abstract = {The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.}, + Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.}, + Date-Added = {2018-02-28 19:39:25 +0000}, + Date-Modified = {2018-03-02 03:59:51 +0000}, + Day = {01}, + Doi = {10.1007/BF01117419}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Jul}, + Number = {4}, + Pages = {387--405}, + Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, + Url = {https://doi.org/10.1007/BF01117419}, + Volume = {80}, + Year = {1991}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}} + +@article{Pro10, + Author = {Prochnow, Eric and Harding, Michael E. and Gauss, J{\"u}rgen}, + Date-Added = {2018-02-28 19:38:50 +0000}, + Date-Modified = {2018-02-28 19:39:03 +0000}, + Doi = {10.1021/ct1002016}, + Eprint = {https://doi.org/10.1021/ct1002016}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2339--2347}, + Title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies}, + Url = {https://doi.org/10.1021/ct1002016}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct1002016}} + +@article{Nog87, + Author = {Jozef Noga and Rodney J. Bartlett}, + Date-Added = {2018-02-28 19:38:03 +0000}, + Date-Modified = {2018-03-02 03:59:32 +0000}, + Doi = {10.1063/1.452353}, + Eprint = {https://doi.org/10.1063/1.452353}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7041--7050}, + Title = {The Full CCSDT Model for Molecular Electronic Structure}, + Url = {https://doi.org/10.1063/1.452353}, + Volume = {86}, + Year = {1987}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}} + +@article{Rol13, + Author = {Zolt{\'a}n Rolik and L{\'o}r{\'a}nt Szegedy and Istv{\'a}n Ladj{\'a}nszki and Bence Lad{\'o}czki and Mih{\'a}ly K{\'a}llay}, + Date-Added = {2018-02-28 19:33:05 +0000}, + Date-Modified = {2018-03-02 03:58:59 +0000}, + Doi = {10.1063/1.4819401}, + Eprint = {https://doi.org/10.1063/1.4819401}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094105}, + Title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals}, + Url = {https://doi.org/10.1063/1.4819401}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4819401}} + +@misc{Gaussian16, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox}, + Date-Added = {2018-02-28 19:29:08 +0000}, + Date-Modified = {2018-02-28 19:29:08 +0000}, + Note = {Gaussian Inc. Wallingford CT}, + Title = {Gaussian 16 {R}evision {A}.03}, + Year = {2016}} + +@article{Pur82, + Author = {Purvis III, G. P. and Bartlett, R. J.}, + Date-Added = {2018-02-28 19:23:21 +0000}, + Date-Modified = {2018-03-02 03:57:52 +0000}, + Doi = {10.1063/1.443164}, + Eprint = {https://doi.org/10.1063/1.443164}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1910--1918}, + Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples}, + Url = {https://doi.org/10.1063/1.443164}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}} + +@misc{cfour, + Date-Added = {2018-02-28 19:17:35 +0000}, + Date-Modified = {2018-02-28 19:21:03 +0000}, + Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}} + +@article{She09b, + Author = {Jun Shen and Shuhua Li}, + Date-Added = {2018-02-28 15:27:27 +0000}, + Date-Modified = {2018-03-21 10:12:19 +0000}, + Doi = {10.1063/1.3256297}, + Eprint = {https://doi.org/10.1063/1.3256297}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174101}, + Title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States}, + Url = {https://doi.org/10.1063/1.3256297}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}} + +@article{Dom13, + Author = {Dom{\'\i}nguez, A. and Aradi, B. and Frauenheim, T. and Lutsker, V. and Niehaus, T. A.}, + Date-Added = {2018-02-28 15:17:36 +0000}, + Date-Modified = {2018-03-02 03:50:28 +0000}, + Doi = {10.1021/ct400123t}, + Eprint = {https://doi.org/10.1021/ct400123t}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4901--4914}, + Title = {Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach}, + Url = {https://doi.org/10.1021/ct400123t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct400123t}} + +@article{Yan14b, + Author = {Yang Yang and Degao Peng and Jianfeng Lu and Weitao Yang}, + Date-Added = {2018-02-28 15:14:00 +0000}, + Date-Modified = {2018-03-02 03:55:52 +0000}, + Doi = {10.1063/1.4895792}, + Eprint = {https://doi.org/10.1063/1.4895792}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124104}, + Title = {Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark Studies}, + Url = {https://doi.org/10.1063/1.4895792}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4895792}} + +@article{Mai16, + Author = {Toni M. Maier and Hilke Bahmann and Alexei V. Arbuznikov and Martin Kaupp}, + Date-Added = {2018-02-28 14:43:50 +0000}, + Date-Modified = {2018-03-21 10:07:22 +0000}, + Doi = {10.1063/1.4941919}, + Eprint = {https://doi.org/10.1063/1.4941919}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074106}, + Title = {Validation of Local Hybrid Functionals for TDDFT Calculations of Electronic Excitation Energies}, + Url = {https://doi.org/10.1063/1.4941919}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4941919}} + +@article{Ris17, + Author = {Varun Rishi and Ajith Perera and Marcel Nooijen and Rodney J. Bartlett}, + Date-Added = {2018-02-28 14:35:52 +0000}, + Date-Modified = {2019-08-19 13:47:39 +0200}, + Doi = {10.1063/1.4979078}, + Eprint = {https://doi.org/10.1063/1.4979078}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144104}, + Title = {Excited States from Modified Coupled Cluster Methods: are they any Better than EOM-CCSD?}, + Url = {https://doi.org/10.1063/1.4979078}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4979078}} + +@article{Pie15, + Author = {Piotr Piecuch and Jared A. Hansen and Adeayo O. Ajala}, + Date-Added = {2018-02-28 14:26:19 +0000}, + Date-Modified = {2018-03-02 03:56:11 +0000}, + Doi = {10.1080/00268976.2015.1076901}, + Eprint = {https://doi.org/10.1080/00268976.2015.1076901}, + Journal = {Mol. Phys.}, + Number = {19-20}, + Pages = {3085--3127}, + Publisher = {Taylor & Francis}, + Title = {Benchmarking the Completely Renormalised Equation-Of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies}, + Url = {https://doi.org/10.1080/00268976.2015.1076901}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1076901}} + +@article{Taj16, + Author = {Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-02-28 14:20:12 +0000}, + Date-Modified = {2018-03-02 03:56:23 +0000}, + Doi = {10.1021/acs.jctc.6b00723}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b00723}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5477--5482}, + Title = {Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States}, + Url = {https://doi.org/10.1021/acs.jctc.6b00723}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00723}} + +@article{Rob69, + Author = {M. B. Robin and Harold Basch and N. A. Kuebler and K. B. Wiberg and G. B. Ellison}, + Date-Added = {2018-02-20 20:27:41 +0000}, + Date-Modified = {2018-03-27 06:47:23 +0000}, + Doi = {10.1063/1.1671747}, + Eprint = {https://doi.org/10.1063/1.1671747}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {45--52}, + Title = {Optical Spectra of Small Rings. II. The Unsaturated Three-Membered Rings}, + Url = {https://doi.org/10.1063/1.1671747}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671747}} + +@article{Sau76, + Author = {Sauers, Isidor and Grezzo, Loretta A. and Staley, Stuart W. and Moore, John H.}, + Date-Added = {2018-02-20 20:24:15 +0000}, + Date-Modified = {2018-03-27 06:47:51 +0000}, + Doi = {10.1021/ja00430a036}, + Eprint = {https://doi.org/10.1021/ja00430a036}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {4218--4222}, + Title = {Low-Energy Singlet-Triplet and Singlet-Singlet Transitions in Cycloalkenes}, + Url = {https://doi.org/10.1021/ja00430a036}, + Volume = {98}, + Year = {1976}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00430a036}} + +@article{Mcg71, + Author = {McGlynn, Sean P. and Rabalais, John W. and McDonald, Jimmie R. and Scherr, V. M.}, + Date-Added = {2018-02-20 19:39:40 +0000}, + Date-Modified = {2018-03-27 06:48:12 +0000}, + Doi = {10.1021/cr60269a004}, + Eprint = {https://doi.org/10.1021/cr60269a004}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {73--108}, + Title = {Electronic Spectoscopy of Isoelectronic Molecules. II. Linear Triatomic Groupings Containing Sixteen Valence Electrons}, + Url = {https://doi.org/10.1021/cr60269a004}, + Volume = {71}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1021/cr60269a004}} + +@article{Hab95, + Author = {Marie P. Habas and Alain Dargelos}, + Date-Added = {2018-02-20 19:28:26 +0000}, + Date-Modified = {2018-03-27 06:49:36 +0000}, + Doi = {https://doi.org/10.1016/0301-0104(95)00197-V}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {177--182}, + Title = {Ab Initio CI Calculations of Electronic and Vibrational Spectra of Diazomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Volume = {199}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049500197V}, + Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(95)00197-V}} + +@article{Fru76, + Author = {Robert P. Frueholz and Wayne M. Flicker and Aron Kuppermann}, + Date-Added = {2018-02-20 18:35:10 +0000}, + Date-Modified = {2018-03-27 06:47:07 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(76)80254-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {57--60}, + Title = {Excited Electronic States of Ketene}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Volume = {38}, + Year = {1976}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261476802540}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(76)80254-0}} + +@article{Rit89, + Author = {Magnus Rittby and Sourav Pal and Rodney J. Bartlett}, + Date-Added = {2018-02-20 18:29:52 +0000}, + Date-Modified = {2018-03-27 06:49:55 +0000}, + Doi = {10.1063/1.455873}, + Eprint = {https://doi.org/10.1063/1.455873}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3214--3220}, + Title = {Multireference Coupled-Cluster Method: Ionization Potentials and Excitation Energies for Ketene and Diazomethane}, + Url = {https://doi.org/10.1063/1.455873}, + Volume = {90}, + Year = {1989}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.455873}} + +@article{Fed07, + Author = {Fedorov, Igor and Koziol, Lucas and Li, Guosheng and Parr, Jessica A. and Krylov, Anna I. and Reisler, Hanna}, + Date-Added = {2018-02-20 18:27:05 +0000}, + Date-Modified = {2018-03-27 06:49:02 +0000}, + Doi = {10.1021/jp071590r}, + Eprint = {https://doi.org/10.1021/jp071590r}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {4557--4566}, + Title = {Theoretical and Experimental Investigations of the Electronic Rydberg States of Diazomethane:  Assignments and State Interactions}, + Url = {https://doi.org/10.1021/jp071590r}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1021/jp071590r}} + +@article{Dix66, + Abstract = {The absorption spectrum of ketene in the visible and near ultra-violet has been studied with absorption paths of up to 24 m atm. Diffuse bands extend to a long wavelength limit of 4735 A. The mean spacing between successive bands changes from 365+/-50 cm at higher frequencies to 475+/-20 cm at frequencies lower than 26000 cm{,} indicating the presence of two electronic transitions. SCF-MO calculations of the -electronic structure of ketene in the Pariser-Parr-Pople approximation confirm the assignment of these two absorptions to transitions to the two lowest excited states{,} which correlate with and states in the point group. The CCO molecular skeleton is presumed to be in-plane bent in both these excited states (point group ). The diffuse nature of the bands is attributed to predissociation{,} setting an upper limit of 61 kcal/mole for the lowest dissociation energy of ketene.}, + Author = {Dixon, R. N. and Kirby, G. H.}, + Date-Added = {2018-02-20 16:15:13 +0000}, + Date-Modified = {2018-02-20 16:15:21 +0000}, + Doi = {10.1039/TF9666201406}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {1406--1410}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption spectrum of ketene in the visible and near ultra-violet}, + Url = {http://dx.doi.org/10.1039/TF9666201406}, + Volume = {62}, + Year = {1966}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9666201406}} + +@article{Chi02, + Author = {Su-Yu Chiang and Mohammed Bahou and Yu-Jong Wu and Yuan-Pern Lee}, + Date-Added = {2018-02-20 16:05:11 +0000}, + Date-Modified = {2018-02-20 16:05:23 +0000}, + Doi = {10.1063/1.1497630}, + Eprint = {https://doi.org/10.1063/1.1497630}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4306--4316}, + Title = {Experimental and theoretical studies on Rydberg states of CH2CO in the region 120--220 nm}, + Url = {https://doi.org/10.1063/1.1497630}, + Volume = {117}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1497630}} + +@article{Mer96, + Abstract = {The vertical electronic spectrum of methylenecyclopropene, the prototype of the nonalternant hydrocarbons known as fulvenes, has been studied using multiconfigurational second-order perturbation theory. The calculations comprise three valence states and the 3s, 3p, and 3d members of the Rydberg series converging to the first $\pi$ ionization limit. Vertical excitation energies to three valence states are found at 4.13, 6.12, and 6.82 eV. The second of them corresponds to an excitation from the highest occupied $\sigma$ orbital to a $\pi$* orbital, while the other two are $\pi$ {\textrightarrow} $\pi$* excitations. The third transition gives rise to the most intense feature in the electronic spectrum. The results are rationalized within the scheme of two interacting double bonds. Comparisons are made between this and the previous theoretical calculations of the electronic spectra of related systems and also between the available experimental data of methylenecyclopropene in solution.}, + Author = {Merch\'{a}n, Manuela and Gonz{\'a}lez-Luque, Remedios and Roos, Bj{\"o}rn O.}, + Date-Added = {2018-02-20 15:51:04 +0000}, + Date-Modified = {2019-08-19 13:15:30 +0200}, + Day = {01}, + Doi = {10.1007/BF00191645}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Month = {Sep}, + Number = {3}, + Pages = {143--154}, + Title = {A Theoretical Determination of the Electronic Spectrum of Methylenecyclopropene}, + Url = {https://doi.org/10.1007/BF00191645}, + Volume = {94}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF00191645}} + +@article{Sta84, + Author = {Staley, Stuart W. and Norden, Timothy D.}, + Date-Added = {2018-02-20 15:47:45 +0000}, + Date-Modified = {2019-08-19 13:50:48 +0200}, + Doi = {10.1021/ja00324a065}, + Eprint = {https://doi.org/10.1021/ja00324a065}, + Journal = {J. Am. Chem. Soc.}, + Number = {12}, + Pages = {3699--3700}, + Title = {Synthesis and Direct Observation of Methylenecyclopropane}, + Url = {https://doi.org/10.1021/ja00324a065}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja00324a065}} + +@article{Dix65, + Abstract = {A spectrum of a metastable molecule has been observed in the region 6000 to 7100 {\AA} after flash photolysis of t-butyl nitrite. The analysis of this spectrum strongly suggests that the absorption is due to a Ï€* {\textemdash} n (N) transition of nitrosomethane, and that the largest geometry change on electronic excitation is an increase by about 8{\textdegree} in the CNO angle. Unusual vibrational features in this spectrum are interpreted in terms of a decrease in the barrier to torsion of the CH3 group about the CN bond from 940 {\textpm} 200 cm-1 in the ground state to 290 {\textpm} 50 cm-1 in the excited state.}, + Author = {Dixon, R. N. and Kroto, H. W.}, + Date-Added = {2018-02-20 15:38:15 +0000}, + Date-Modified = {2018-03-27 06:46:42 +0000}, + Doi = {10.1098/rspa.1965.0030}, + Eprint = {http://rspa.royalsocietypublishing.org/content/283/1394/423.full.pdf}, + Issn = {0080-4630}, + Journal = {Proc. R. Soc. Lond. A}, + Number = {1394}, + Pages = {423--432}, + Publisher = {The Royal Society}, + Title = {The Electronic Spectrum of Nitrosomethane, CH$_3$NO}, + Url = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Volume = {283}, + Year = {1965}, + Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/283/1394/423}, + Bdsk-Url-2 = {https://dx.doi.org/10.1098/rspa.1965.0030}} + +@article{Sch17, + Author = {Schwabe, Tobias and Goerigk, Lars}, + Date-Added = {2018-02-20 09:28:28 +0000}, + Date-Modified = {2018-03-02 03:50:10 +0000}, + Doi = {10.1021/acs.jctc.7b00386}, + Eprint = {https://doi.org/10.1021/acs.jctc.7b00386}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4307--4323}, + Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling}, + Url = {https://doi.org/10.1021/acs.jctc.7b00386}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}} + +@inbook{Roo07, + Author = {Roos, Bjorn O and Andersson, Kerstin and F{\"u}lscher, Markus P and Malmqvist, Per-ake and Serrano-Andres, Luis and Pierloot, Kristin and Merchan, Manuela}, + Booktitle = {Advances in Chemical Physics}, + Chapter = {5}, + Date-Added = {2018-02-20 09:24:16 +0000}, + Date-Modified = {2018-02-20 09:24:48 +0000}, + Doi = {10.1002/9780470141526.ch5}, + Isbn = {9780470141526}, + Keywords = {zeroth-order hamiltonian, multistate CASPT2, spectroscopy, carbonyl ligands, Cr2 Molecule}, + Pages = {219--331}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy}, + Url = {http://dx.doi.org/10.1002/9780470141526.ch5}, + Volume = {93}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/9780470141526.ch5}} + +@article{Gwa95, + Author = {Steven R. Gwaltney and Rodney J. Bartlett}, + Date-Added = {2018-02-19 21:03:00 +0000}, + Date-Modified = {2018-03-21 10:13:36 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(95)00608-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {26--32}, + Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Volume = {241}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}} + +@article{Gon86, + Abstract = {The electronic spectrum of cyclopropene has been studied using multiconfigurational second-order perturbation theory (CASPT2) with extended ANO-type basis sets. The calculation comprises two valence states and the 3s, 3p, 3d members of the Rydberg series converging to the $\pi$ and $\sigma$ ionization limits. A total of twenty singlet and twenty triplet excited states have been analyzed. The results confirm the valence nature of the lowest energy singlet-singlet band and yield a conclusive assignment: the first dipole-allowed transition in cyclcopropene is due to absorption to a ($\sigma$ {\textrightarrow} $\pi$*) state. The ($\pi$ {\textrightarrow} $\pi$*) (V) state is interleaved among a number of Rydberg states in the most intense band of the system. The remaining spectral bands are due to Rydberg transitions of higher energy. The two lowest singlet-triplet transitions involve the same valence states. The results are in agreement with available experimental data and provide a number of new assignments of the experimental spectra.}, + Author = {Gonz{\'a}lez-Luque, R. and Merch{\'a}n, M. and Roos, B. O.}, + Date-Added = {2018-02-19 19:26:15 +0000}, + Date-Modified = {2018-02-19 19:26:52 +0000}, + Day = {01}, + Doi = {10.1007/BF01426417}, + Issn = {1431-5866}, + Journal = {Z. Physik D.}, + Month = {Sep}, + Number = {3}, + Pages = {311--316}, + Title = {Multiconfigurational perturbation theory (CASPT2) applied to the study of the low-lying singlet and triplet excited states of cyclopropene}, + Url = {https://doi.org/10.1007/BF01426417}, + Volume = {36}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1007/BF01426417}} + +@article{Col17, + Abstract = {Fluorescent calcium probes are essential tools for studying the fluctuation of calcium ions in cells. Herein{,} we developed Ca-NIR{,} the first ratiometric calcium probe emitting in the near infrared region. This probe arose from the fusion of a BAPTA chelator and a dihydroxanthene-hemicyanine fluorophore. It is efficiently excited with common 630-640 nm lasers and displays two distinct emission bands depending on the calcium concentration (Kd = [similar]8 [small mu ]M). The physicochemical and spectroscopic properties of Ca-NIR allowed for ratiometric imaging of calcium distribution in live cells.}, + Author = {Collot, Mayeul and Ponsot, Flavien and Klymchenko, Andrey S.}, + Date-Added = {2018-02-16 09:06:13 +0000}, + Date-Modified = {2018-02-16 09:06:21 +0000}, + Doi = {10.1039/C7CC02418E}, + Issue = {45}, + Journal = {Chem. Commun.}, + Pages = {6117--6120}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ca-NIR: a ratiometric near-infrared calcium probe based on a dihydroxanthene-hemicyanine fluorophore}, + Url = {http://dx.doi.org/10.1039/C7CC02418E}, + Volume = {53}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CC02418E}} + +@article{Wro14, + Author = {Wrobel, Alexandra T. and Johnstone, Timothy C. and Deliz Liang, Alexandria and Lippard, Stephen J. and Rivera-Fuentes, Pablo}, + Date-Added = {2018-02-16 09:04:53 +0000}, + Date-Modified = {2018-06-14 10:21:02 +0000}, + Doi = {10.1021/ja500315x}, + Eprint = {https://doi.org/10.1021/ja500315x}, + Journal = {J. Am. Chem. Soc.}, + Number = {12}, + Pages = {4697--4705}, + Title = {A Fast and Selective Near-Infrared Fluorescent Sensor for Multicolor Imaging of Biological Nitroxyl (HNO)}, + Url = {https://doi.org/10.1021/ja500315x}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja500315x}} + +@article{Par17, + Author = {Chul Soon Park and Tai Hwan Ha and Seon-Ae Choi and Duong Nguyen Nguyen and Seonmyeong Noh and Oh Seok Kwon and Chang-Soo Lee and Hyeonseok Yoon}, + Date-Added = {2018-02-16 08:39:30 +0000}, + Date-Modified = {2018-02-16 08:39:58 +0000}, + Doi = {https://doi.org/10.1016/j.bios.2016.09.093}, + Issn = {0956-5663}, + Journal = {Biosens. Bioelectron.}, + Keywords = {Self-immolation, Fluorescence, In vivo, Sensing, Hydrogen sulfide}, + Pages = {919--926}, + Title = {A near-infrared ``turn-on'' fluorescent probe with a self-immolative linker for the in vivo quantitative detection and imaging of hydrogen sulfide}, + Url = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Volume = {89}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0956566316309800}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.bios.2016.09.093}} + +@article{Ped13, + Author = {Pedone, Alfonso}, + Date-Added = {2018-02-15 17:32:39 +0000}, + Date-Modified = {2018-02-15 17:32:44 +0000}, + Doi = {10.1021/ct4004349}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4087--4096}, + Title = {Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations}, + Url = {http://dx.doi.org/10.1021/ct4004349}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4004349}} + +@article{Imp08, + Author = {Improta, Roberto}, + Date-Added = {2018-02-15 17:31:18 +0000}, + Date-Modified = {2018-02-15 17:31:22 +0000}, + Doi = {10.1039/B718562F}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2656--2664}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Excited States of $\pi$-Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Aqueous Solution}, + Url = {http://dx.doi.org/10.1039/B718562F}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B718562F}} + +@article{Gui15b, + Author = {Guido, Ciro A. and Jacquemin, Denis and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2018-02-15 17:30:39 +0000}, + Date-Modified = {2018-02-15 17:30:49 +0000}, + Doi = {10.1021/acs.jctc.5b00679}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5782--5790}, + Title = {Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00679}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00679}} + +@article{Yua12b, + Author = {Yuan, Lin and Lin, Weiying and Zhao, Sheng and Gao, Wensha and Chen, Bin and He, Longwei and Zhu, Sasa}, + Date-Added = {2018-02-15 17:02:35 +0000}, + Date-Modified = {2018-02-15 17:02:48 +0000}, + Doi = {10.1021/ja305802v}, + Eprint = {https://doi.org/10.1021/ja305802v}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22816866}, + Number = {32}, + Pages = {13510--13523}, + Title = {A Unique Approach to Development of Near-Infrared Fluorescent Sensors for in Vivo Imaging}, + Url = {https://doi.org/10.1021/ja305802v}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja305802v}} + +@article{Yua12, + Author = {Yuan, Lin and Lin, Weiying and Yang, Yueting and Chen, Hua}, + Date-Added = {2018-02-15 17:01:46 +0000}, + Date-Modified = {2018-02-15 17:01:59 +0000}, + Doi = {10.1021/ja209292b}, + Eprint = {https://doi.org/10.1021/ja209292b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 22176300}, + Number = {2}, + Pages = {1200--1211}, + Title = {A Unique Class of Near-Infrared Functional Fluorescent Dyes with Carboxylic-Acid-Modulated Fluorescence ON/OFF Switching: Rational Design, Synthesis, Optical Properties, Theoretical Calculations, and Applications for Fluorescence Imaging in Living Animals}, + Url = {https://doi.org/10.1021/ja209292b}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja209292b}} + +@article{Leg17, + Abstract = {Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches{,} we investigate the spectral properties of a large panel of BOIMPY dyes. BOIMPY derivatives constitute a new class of fluorophores that appeared only very recently [Angew. Chem. Int. Ed.{,} 2016{,} 55{,} 13340-13344] and display intriguing properties. First{,} we show that theory is able to reproduce experimental 0-0 energies with reasonable accuracy{,} and more importantly excellent consistency (R = 0.99). Next{,} by analyzing the nature of the excited-states{,} we show that the first electronic transition does not imply a significant charge-transfer character and significantly differs from the one of the parent BODIPYs. Third{,} we unravel the vibrational modes responsible for the specific band shapes of the BOIMPY derivatives. Finally{,} using theory to design new compounds{,} we propose substitution patterns leading to redshifted absorption spectra{,} up to ca. 1000 nm.}, + Author = {Le Guennic, Boris and Scalmani, Giovanni and Frisch, Michael J. and Laurent, Adele D. and Jacquemin, Denis}, + Date-Added = {2018-02-15 09:26:36 +0000}, + Date-Modified = {2018-02-15 14:11:04 +0000}, + Doi = {10.1039/C7CP01190C}, + Issue = {16}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10554--10561}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the optical properties of BOIMPY dyes using ab initio tools}, + Url = {http://dx.doi.org/10.1039/C7CP01190C}, + Volume = {19}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP01190C}} + +@article{Ong17, + Author = {Ong, Michelle Jui Hsien and Debieu, Sylvain and Moreau, Mathieu and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:01:17 +0000}, + Date-Modified = {2018-02-15 09:01:24 +0000}, + Doi = {10.1002/asia.201700176}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {fluorescence, NIR dyes, nor-dihydroxanthene, protein labeling, water solubility}, + Number = {8}, + Pages = {936--946}, + Title = {Synthesis of N,N-Dialkylamino-nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores and Their First Water-Soluble and/or Bioconjugatable Analogues}, + Url = {http://dx.doi.org/10.1002/asia.201700176}, + Volume = {12}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201700176}} + +@article{Ong16, + Author = {Ong, Michelle Jui Hsien and Srinivasan, Rajavel and Romieu, Anthony and Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 09:00:13 +0000}, + Date-Modified = {2018-02-15 09:00:23 +0000}, + Doi = {10.1021/acs.orglett.6b02564}, + Eprint = {https://doi.org/10.1021/acs.orglett.6b02564}, + Journal = {Org. Lett.}, + Note = {PMID: 27648671}, + Number = {19}, + Pages = {5122--5125}, + Title = {Divergent Synthesis of Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores through the Late-Stage Amination of a Bifunctional Precursor}, + Url = {https://doi.org/10.1021/acs.orglett.6b02564}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.orglett.6b02564}} + +@article{Rom16, + Author = {Anthony Romieu and Jean-Alexandre Richard}, + Date-Added = {2018-02-15 08:59:17 +0000}, + Date-Modified = {2018-02-15 09:00:13 +0000}, + Doi = {https://doi.org/10.1016/j.tetlet.2015.12.010}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Cascade reactions, NIR dyes, (Nor)dihydroxanthenes, Pyrylium dyes}, + Number = {3}, + Pages = {317--320}, + Title = {An expedient synthesis of N,N-dialkylamino-dihydroxanthene-pyrylium conjugated near-infrared fluorescent dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Volume = {57}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403915304251}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.tetlet.2015.12.010}} + +@article{Ric15, + Abstract = {We report a flexible de novo synthesis of phenolic dihydroxanthene fluorophores. The synthesis relies on a one-pot formation of an aldehyde intermediate which can be diversified in 60-70% overall yield{,} providing an efficient access to this family of near-infrared emitting fluorophores.}, + Author = {Richard, Jean-Alexandre}, + Date-Added = {2018-02-15 08:58:07 +0000}, + Date-Modified = {2018-02-15 08:58:19 +0000}, + Doi = {10.1039/C5OB01223F}, + Issue = {30}, + Journal = {Org. Biomol. Chem.}, + Pages = {8169--8172}, + Publisher = {The Royal Society of Chemistry}, + Title = {De novo synthesis of phenolic dihydroxanthene near-infrared emitting fluorophores}, + Url = {http://dx.doi.org/10.1039/C5OB01223F}, + Volume = {13}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5OB01223F}} + +@article{Mar17, + Author = {Ivana Martini{\'c} and Svetlana V. Eliseeva and St{\'e}phane Petoud}, + Date-Added = {2018-02-15 08:57:02 +0000}, + Date-Modified = {2018-02-15 08:58:07 +0000}, + Doi = {https://doi.org/10.1016/j.jlumin.2016.09.058}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Near-infrared, Optical imaging, Organic probes, Fluorescent proteins, Quantum dots, Lanthanide(III)-based probes}, + Note = {LUMINET--- European Network on Luminescent Materials}, + Pages = {19--43}, + Title = {Near-infrared emitting probes for biological imaging: Organic fluorophores, quantum dots, fluorescent proteins, lanthanide(III) complexes and nanomaterials}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Volume = {189}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231316308766}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.jlumin.2016.09.058}} + +@article{Fra03, + Author = {John V Frangioni}, + Date-Added = {2018-02-15 08:55:21 +0000}, + Date-Modified = {2018-02-15 08:56:13 +0000}, + Doi = {https://doi.org/10.1016/j.cbpa.2003.08.007}, + Issn = {1367-5931}, + Journal = {Curr. Opin. Chem. Biol.}, + Number = {5}, + Pages = {626--634}, + Title = {In vivo near-infrared fluorescence imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Volume = {7}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1367593103001091}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cbpa.2003.08.007}} + +@article{Mac11, + Author = {Macarron, Ricardo and Banks, Martyn N. and Bojanic, Dejan and Burns, David and Cirovic, Dragan A. and Garyantes, Tina and Green, Darren V. S. and Hertzberg, Robert P. and Janzen, William P. and Paslay, Jeff W. and Schopfer, Ulrich and Sittampalam, G. Sitta}, + Date-Added = {2018-02-15 08:47:48 +0000}, + Date-Modified = {2018-02-15 08:49:54 +0000}, + Journal = {Nature Rev. Drug Discov.}, + Pages = {188--195}, + Title = {Impact of high-throughput screening in biomedical research}, + Volume = {10}, + Year = {2011}} + +@article{Wei01b, + Abstract = { The term molecular imaging can be broadly defined as the in vivo characterization and measurement of biologic processes at the cellular and molecular level. In contradistinction to ``classical'' diagnostic imaging, it sets forth to probe the molecular abnormalities that are the basis of disease rather than to image the end effects of these molecular alterations. While the underlying biology represents a new arena for many radiologists, concomitant efforts such as development of novel agents, signal amplification strategies, and imaging technologies clearly dovetail with prior research efforts of our specialty. Radiologists will play a leading role in directing developments of this embryonic but burgeoning field. This article presents some recent developments in molecular sciences and medicine and shows how imaging can be used, at least experimentally, to assess specific molecular targets. In the future, specific imaging of such targets will allow earlier detection and characterization of disease, earlier and direct molecular assessment of treatment effects, and a more fundamental understanding of the disease process. }, + Author = {Ralph Weissleder and Umar Mahmood}, + Date-Added = {2018-02-15 08:46:57 +0000}, + Date-Modified = {2018-06-14 10:21:54 +0000}, + Doi = {10.1148/radiology.219.2.r01ma19316}, + Eprint = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Journal = {Radiology}, + Number = {2}, + Pages = {316--333}, + Title = {Molecular Imaging}, + Url = {https://doi.org/10.1148/radiology.219.2.r01ma19316}, + Volume = {219}, + Year = {2001}, + Bdsk-Url-1 = {https://doi.org/10.1148/radiology.219.2.r01ma19316}} + +@article{Ing07, + Author = {James Inglese and Ronald L. Johnson and Anton Simeonov and Menghang Xia and Wei Zheng and Christopher P. Austin and Douglas S. Auld}, + Date-Added = {2018-02-15 08:42:21 +0000}, + Date-Modified = {2018-02-15 08:43:42 +0000}, + Journal = {Nature Chem. Biol.}, + Pages = {466--479}, + Title = {High-throughput screening assays for the identification of chemical probes}, + Volume = {3}, + Year = {2007}} + +@article{Pot11, + Author = {Potyrailo, Radislav and Rajan, Krishna and Stoewe, Klaus and Takeuchi, Ichiro and Chisholm, Bret and Lam, Hubert}, + Date-Added = {2018-02-15 08:41:36 +0000}, + Date-Modified = {2018-06-14 10:21:33 +0000}, + Doi = {10.1021/co200007w}, + Eprint = {https://doi.org/10.1021/co200007w}, + Journal = {ACS Comb. Sci.}, + Number = {6}, + Pages = {579--633}, + Title = {Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art}, + Url = {https://doi.org/10.1021/co200007w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1021/co200007w}} + +@article{Cer16, + Abstract = {The advent of modern C-H functionalization chemistries has enabled medicinal chemists to consider a synthetic strategy{,} late stage functionalization (LSF){,} which utilizes the C-H bonds of drug leads as points of diversification for generating new analogs. LSF approaches offer the promise of rapid exploration of structure activity relationships (SAR){,} the generation of oxidized metabolites{,} the blocking of metabolic hot spots and the preparation of biological probes. This review details a toolbox of intermolecular C-H functionalization chemistries with proven applicability to drug-like molecules{,} classified by regioselectivity patterns{,} and gives guidance on how to systematically develop LSF strategies using these patterns and other considerations. In addition{,} a number of examples illustrate how LSF approaches have been used to impact actual drug discovery and chemical biology efforts.}, + Author = {Cernak, Tim and Dykstra, Kevin D. and Tyagarajan, Sriram and Vachal, Petr and Krska, Shane W.}, + Date-Added = {2018-02-15 08:40:11 +0000}, + Date-Modified = {2018-02-15 08:40:19 +0000}, + Doi = {10.1039/C5CS00628G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {546--576}, + Publisher = {The Royal Society of Chemistry}, + Title = {The medicinal chemist{'}s toolbox for late stage functionalization of drug-like molecules}, + Url = {http://dx.doi.org/10.1039/C5CS00628G}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00628G}} + +@article{Bur04, + Author = {Burke, Martin D. and Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:39:07 +0000}, + Date-Modified = {2018-02-15 08:39:14 +0000}, + Doi = {10.1002/anie.200300626}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {diversity-oriented synthesis, drug design, retro reactions, small molecules, synthesis design}, + Number = {1}, + Pages = {46--58}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Planning Strategy for Diversity-Oriented Synthesis}, + Url = {http://dx.doi.org/10.1002/anie.200300626}, + Volume = {43}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200300626}} + +@article{Sch00d, + Abstract = {Modern drug discovery often involves screening small molecules for their ability to bind to a preselected protein target. Target-oriented syntheses of these small molecules, individually or as collections (focused libraries), can be planned effectively with retrosynthetic analysis. Drug discovery can also involve screening small molecules for their ability to modulate a biological pathway in cells or organisms, without regard for any particular protein target. This process is likely to benefit in the future from an evolving forward analysis of synthetic pathways, used in diversity-oriented synthesis, that leads to structurally complex and diverse small molecules. One goal of diversity-oriented syntheses is to synthesize efficiently a collection of small molecules capable of perturbing any disease-related biological pathway, leading eventually to the identification of therapeutic protein targets capable of being modulated by small molecules. Several synthetic planning principles for diversity-oriented synthesis and their role in the drug discovery process are presented in this review.}, + Author = {Schreiber, Stuart L.}, + Date-Added = {2018-02-15 08:38:12 +0000}, + Date-Modified = {2018-02-15 08:38:23 +0000}, + Doi = {10.1126/science.287.5460.1964}, + Eprint = {http://science.sciencemag.org/content/287/5460/1964.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {5460}, + Pages = {1964--1969}, + Publisher = {American Association for the Advancement of Science}, + Title = {Target-Oriented and Diversity-Oriented Organic Synthesis in Drug Discovery}, + Url = {http://science.sciencemag.org/content/287/5460/1964}, + Volume = {287}, + Year = {2000}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/287/5460/1964}, + Bdsk-Url-2 = {https://dx.doi.org/10.1126/science.287.5460.1964}} + +@article{Li06b, + Author = {Xiangzhu Li and Josef Paldus}, + Date-Added = {2018-02-09 17:27:14 +0000}, + Date-Modified = {2018-02-09 17:27:53 +0000}, + Doi = {10.1080/00268970500416145}, + Eprint = {https://doi.org/10.1080/00268970500416145}, + Journal = {Mol. Phys.}, + Number = {5--7}, + Pages = {661--676}, + Publisher = {Taylor & Francis}, + Title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water}, + Url = {https://doi.org/10.1080/00268970500416145}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}} + +@article{Cai00c, + Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, + Date-Added = {2018-02-09 17:22:01 +0000}, + Date-Modified = {2018-02-09 17:22:42 +0000}, + Doi = {10.1063/1.1312826}, + Eprint = {https://doi.org/10.1063/1.1312826}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7084--7096}, + Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, + Url = {https://doi.org/10.1063/1.1312826}, + Volume = {113}, + Year = {2000}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}} + +@article{Kan17, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.}, + Date-Added = {2018-01-20 18:19:53 +0000}, + Date-Modified = {2018-05-02 17:53:50 +0000}, + Doi = {10.1021/acs.jctc.6b00875}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {202--209}, + Title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00875}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}} + +@article{Wat96, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 18:02:35 +0000}, + Date-Modified = {2018-01-20 18:03:18 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(96)00708-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5}, + Pages = {581--588}, + Title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Volume = {258}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261496007087}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(96)00708-7}} + +@article{Wat95, + Author = {John D. Watts and Rodney J. Bartlett}, + Date-Added = {2018-01-20 17:59:18 +0000}, + Date-Modified = {2018-01-20 18:00:03 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(94)01434-W}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {81--87}, + Title = {Economical Triple Excitation Equation-Of-Motion Coupled-Cluster Methods for Excitation Energies}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Volume = {233}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149401434W}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(94)01434-W}} + +@article{Wat13, + Author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.}, + Date-Added = {2018-01-20 17:54:51 +0000}, + Date-Modified = {2018-01-20 17:55:03 +0000}, + Doi = {10.1021/jp308634q}, + Eprint = {http://dx.doi.org/10.1021/jp308634q}, + Journal = {J. Phys. Chem. A}, + Number = {12}, + Pages = {2569-2579}, + Title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods}, + Url = {http://dx.doi.org/10.1021/jp308634q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}} + +@misc{zzz-fluo1, + Date-Added = {2018-01-20 15:30:20 +0000}, + Date-Modified = {2018-01-20 15:30:20 +0000}, + Note = {One outlier (methylenecyclopropene) removed from the $R$ calculations, see the SI.}} + +@misc{zzz-esipt-4, + Date-Added = {2018-01-18 15:56:33 +0000}, + Date-Modified = {2018-01-18 15:56:33 +0000}, + Note = {Note that 3MP is not defined in Gaussian09 and we used 2-methylpentane instead during the calculations.}} + +@article{Mew18, + Author = {Mewes, Stefanie A. and Plasser, Felix and Krylov, Anna and Dreuw, Andreas}, + Date-Added = {2018-01-16 10:13:46 +0000}, + Date-Modified = {2018-03-20 12:23:10 +0000}, + Doi = {10.1021/acs.jctc.7b01145}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Journal = {J. Chem. Theory Comput.}, + Pages = {710--725}, + Title = {Benchmarking Excited-state Calculations Using Exciton Properties}, + Url = {http://dx.doi.org/10.1021/acs.jctc.7b01145}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.7b01145}} + +@article{Doe88, + Author = {van der Does, Thomas and Bickelhaupt, Friedrich}, + Date-Added = {2018-01-15 19:11:49 +0000}, + Date-Modified = {2018-01-15 19:11:56 +0000}, + Doi = {10.1002/anie.198809361}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {7}, + Pages = {936--938}, + Publisher = {H{\"u}thig & Wepf Verlag}, + Title = {Diisocyanogen}, + Url = {http://dx.doi.org/10.1002/anie.198809361}, + Volume = {27}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.198809361}} + +@article{Sne10, + Author = {Sneskov, Kristian and Matito, Eduard and Kongsted, Jacob and Christiansen, Ove}, + Date-Added = {2018-01-09 09:18:27 +0000}, + Date-Modified = {2018-06-14 10:22:17 +0000}, + Doi = {10.1021/ct900641w}, + Eprint = {http://dx.doi.org/10.1021/ct900641w}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {839--850}, + Title = {Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide}, + Url = {http://dx.doi.org/10.1021/ct900641w}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900641w}} + +@article{Sie90, + Author = {H. Sieber and E. Riedle and H.J. Neusser}, + Date-Added = {2017-12-19 09:58:03 +0000}, + Date-Modified = {2017-12-19 09:59:15 +0000}, + Doi = {https://doi.org/10.1016/0009-2614(90)85186-G}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {191--197}, + Title = {Doppler-Free Two-Photon Spectrum of the $0_0^0$ Band of the $\tilde{A}^1B_1 \leftarrow \tilde{X}^1 A_1$ Transition in Difluorodiazirine, F$_2$CN$_2$}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Volume = {169}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085186G}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(90)85186-G}} + +@article{Pan04, + Author = {Pandey, Rajeev R. and Khait, Yuriy G. and Hoffmann, Mark R.}, + Date-Added = {2017-12-19 09:54:22 +0000}, + Date-Modified = {2017-12-19 09:54:34 +0000}, + Doi = {10.1021/jp0311658}, + Eprint = {http://dx.doi.org/10.1021/jp0311658}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3119--3124}, + Title = {Ground and Low-Lying Excited Electronic States of Difluorodiazirine}, + Url = {http://dx.doi.org/10.1021/jp0311658}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0311658}} + +@article{Lom69, + Author = {John R. Lombardi and W. Klemperer and M. B. Robin and Harold Basch and N. A. Kuebler}, + Date-Added = {2017-12-19 09:46:50 +0000}, + Date-Modified = {2020-01-07 18:28:12 +0100}, + Doi = {10.1063/1.1671727}, + Eprint = {https://doi.org/10.1063/1.1671727}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {33--44}, + Title = {Optical Spectra of Small Rings. I. The $n \rightarrow \pi^\star$ Transition of Difluorodiazirine}, + Url = {https://doi.org/10.1063/1.1671727}, + Volume = {51}, + Year = {1969}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1671727}} + +@article{Hep74, + Author = {P.H Hepburn and J.M Hollas}, + Date-Added = {2017-12-19 09:44:21 +0000}, + Date-Modified = {2017-12-19 09:44:40 +0000}, + Doi = {https://doi.org/10.1016/0022-2852(74)90223-9}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {126--141}, + Title = {The 352 nm Absorption Spectrum of Difluorodiazirine}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Volume = {50}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274902239}, + Bdsk-Url-2 = {https://doi.org/10.1016/0022-2852(74)90223-9}} + +@article{Ter16, + Author = {Luiz Alberto Terrabuio and Roberto Luiz Andrade Haiduke and Ch{\'e}rif F. Matta}, + Date-Added = {2017-12-19 09:31:48 +0000}, + Date-Modified = {2018-01-15 18:51:22 +0000}, + Doi = {https://doi.org/10.1016/j.cplett.2016.05.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Keywords = {Diazirines, Electronic excited states, Dipole moment, Quantum theory of atoms in molecules (QTAIM) in excited states, Electron localization--delocalization matrices (LDMs)}, + Pages = {96--102}, + Title = {Difluorodiazirine (CF$_2$N$_2$): A Comparative Quantum Mechanical Study of the First Triplet and First Singlet Excited States}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Volume = {655--656}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261416303335}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2016.05.032}} + +@article{Bla18, + Abstract = {We review the many-body Green{'}s function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with time-dependent density functional theory (TD-DFT){,} both methods sharing the same formal O(N4) computing time scaling with system size. By comparison with higher level wavefunction based methods and experimental results{,} the advantages of BSE over TD-DFT are presented{,} including an accurate description of charge-transfer states and an improved accuracy for the challenging cyanine dyes. We further discuss the models that have been developed for including environmental effects. Finally{,} we summarize the challenges to be faced so that BSE reaches the same popularity as TD-DFT.}, + Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Date-Added = {2017-12-18 14:54:19 +0000}, + Date-Modified = {2018-02-15 09:52:56 +0000}, + Doi = {10.1039/C7CS00049A}, + Journal = {Chem. Soc. Rev.}, + Pages = {1022--1043}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT{,} Applications and Challenges}, + Url = {http://dx.doi.org/10.1039/C7CS00049A}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}} + +@article{Noo03, + Author = {Nooijen, Marcel}, + Date-Added = {2017-12-15 10:15:58 +0000}, + Date-Modified = {2017-12-15 10:16:27 +0000}, + Doi = {10.1002/qua.10724}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {coupled cluster, excited states, vibronic coupling}, + Number = {6}, + Pages = {768--783}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {First-Principles Simulation of the UV Absorption Spectrum of Ketene}, + Url = {http://dx.doi.org/10.1002/qua.10724}, + Volume = {95}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10724}} + +@article{Sch04e, + Author = {Friedemann Schautz and Francesco Buda and Claudia Filippi}, + Date-Added = {2017-12-15 09:35:48 +0000}, + Date-Modified = {2017-12-15 09:36:15 +0000}, + Doi = {10.1063/1.1777212}, + Eprint = {https://doi.org/10.1063/1.1777212}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5836--5844}, + Title = {Excitations in Photoactive Molecules from Quantum Monte Carlo}, + Url = {https://doi.org/10.1063/1.1777212}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}} + +@article{Rin08, + Author = {Ringer, A. L. and Sherrill, C. D. and King, R. A. and Crawford, T. D.}, + Date-Added = {2017-11-27 16:48:01 +0000}, + Date-Modified = {2017-11-27 16:49:09 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1137--1140}, + Title = {Low-Lying Singlet Excited States of Isocyanogen}, + Volume = {108}, + Year = {2008}} + +@article{Chr99, + Author = {Ove Christiansen and Jurgen Gauss and John F. Stanton and Poul Jorgensen}, + Date-Added = {2017-11-16 08:24:07 +0000}, + Date-Modified = {2019-10-02 22:49:58 +0200}, + Doi = {10.1063/1.479332}, + Eprint = {https://doi.org/10.1063/1.479332}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {525--537}, + Title = {The Electronic Spectrum of Pyrrole}, + Url = {https://doi.org/10.1063/1.479332}, + Volume = {111}, + Year = {1999}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.479332}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479332}} + +@article{Roo02, + Author = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist and Vincent Molina and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n}, + Date-Added = {2017-11-16 08:21:48 +0000}, + Date-Modified = {2019-10-03 09:36:18 +0200}, + Doi = {10.1063/1.1465406}, + Eprint = {https://doi.org/10.1063/1.1465406}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7526--7536}, + Title = {Theoretical Characterization of the Lowest-Energy Absorption Band of Pyrrole}, + Url = {https://doi.org/10.1063/1.1465406}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1465406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1465406}} + +@article{Cel03, + Author = {Paolo Celani and Hans-Joachim Werner}, + Date-Added = {2017-11-16 08:09:58 +0000}, + Date-Modified = {2018-01-15 20:00:22 +0000}, + Doi = {10.1063/1.1597672}, + Eprint = {https://doi.org/10.1063/1.1597672}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5044--5057}, + Title = {Analytical Energy Gradients for Internally Contracted Second-Order Multireference Perturbation Theory}, + Url = {https://doi.org/10.1063/1.1597672}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1597672}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597672}} + +@article{Web01, + Author = {Johannes Weber and Karsten Malsch and Georg Hohlneicher}, + Date-Added = {2017-11-09 14:19:47 +0000}, + Date-Modified = {2017-11-09 14:20:18 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(01)00241-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {275--318}, + Title = {Excited Electronic States of $p$-Benzoquinone}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Volume = {264}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010401002415}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(01)00241-5}} + +@article{Jac18a, + Author = {Jacquemin, Denis}, + Date-Added = {2017-11-07 07:27:17 +0000}, + Date-Modified = {2018-03-20 09:40:03 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1534--1543}, + Title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?}, + Volume = {14}, + Year = {2018}} + +@article{Tay84, + Author = {Taylor, Peter R.}, + Date-Added = {2017-11-02 17:38:43 +0000}, + Date-Modified = {2017-11-02 17:39:06 +0000}, + Doi = {10.1002/jcc.540050613}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Number = {6}, + Pages = {589--597}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Analytical MCSCF Energy Gradients: Treatment of Symmetry and CASSCF Applications to Propadienone}, + Url = {http://dx.doi.org/10.1002/jcc.540050613}, + Volume = {5}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540050613}} + +@article{Bre16, + Author = {Br{\'e}mond, Eric and Ciofini, Ilaria and Sancho-Garc{\'\i}a, Juan Carlos and Adamo, Carlo}, + Date-Added = {2017-11-02 17:35:19 +0000}, + Date-Modified = {2017-11-02 17:35:29 +0000}, + Doi = {10.1021/acs.accounts.6b00232}, + Eprint = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1503--1513}, + Title = {Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists}, + Url = {http://dx.doi.org/10.1021/acs.accounts.6b00232}, + Volume = {49}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.accounts.6b00232}} + +@article{Wer80, + Author = {Hansâ€Joachim Werner and Wilfried Meyer}, + Date-Added = {2017-11-02 17:33:05 +0000}, + Date-Modified = {2017-11-13 08:07:21 +0000}, + Doi = {10.1063/1.440384}, + Eprint = {https://doi.org/10.1063/1.440384}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {2342--2356}, + Title = {A Quadratically Convergent Multiconfiguration-Self-Consistent Field Method With Simultaneous Optimization of Orbitals and CI Coefficients}, + Url = {https://doi.org/10.1063/1.440384}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.440384}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440384}} + +@misc{b17-1, + Date-Added = {2017-10-13 05:18:36 +0000}, + Date-Modified = {2017-10-30 09:09:33 +0000}, + Note = {Let us stress that applying the fozen-core approximation would affect the results. Indeed, for formaldehyde, thioformaldehyde and selenoformaldehyde, the use of the frozen-core approximation was found to yield ES C=X bond lengths longer by 0.006, 0.007 and 0.009 \AA\ than their fully-correlated counterparts at the EOM-CCSD/\emph{aug}-cc-pVTZ level. We therefore stick to \emph{full} correlation during all CC calculations.}} + +@article{Tun15, + Author = {Tuna, Deniz and Lefrancois, Daniel and Wola{\'n}ski, {\L}ukasz and Gozem, Samer and Schapiro, Igor and Andruni{\'o}w, Tadeusz and Dreuw, Andreas and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:17:04 +0000}, + Date-Modified = {2017-10-11 16:17:18 +0000}, + Doi = {10.1021/acs.jctc.5b00022}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5758--5781}, + Title = {Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00022}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00022}} + +@article{Goz13, + Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:14:30 +0000}, + Date-Modified = {2017-10-11 16:17:53 +0000}, + Doi = {10.1021/ct400460h}, + Eprint = {http://dx.doi.org/10.1021/ct400460h}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4495--4506}, + Title = {Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods}, + Url = {http://dx.doi.org/10.1021/ct400460h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400460h}} + +@article{Goz12b, + Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, + Date-Added = {2017-10-11 16:13:20 +0000}, + Date-Modified = {2017-10-11 16:13:41 +0000}, + Doi = {10.1021/ct3003139}, + Eprint = {http://dx.doi.org/10.1021/ct3003139}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4069--4080}, + Title = {Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model}, + Url = {http://dx.doi.org/10.1021/ct3003139}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003139}} + +@article{Gra11, + Author = {Alexander A. Granovsky}, + Date-Added = {2017-10-11 16:04:47 +0000}, + Date-Modified = {2017-10-11 16:05:17 +0000}, + Doi = {10.1063/1.3596699}, + Eprint = {http://dx.doi.org/10.1063/1.3596699}, + Journal = {J. Chem. Phys.}, + Number = {21}, + Pages = {214113}, + Title = {Extended Multi-Configuration Quasi-Degenerate Perturbation Theory: The New Approach to Multi-State Multi-Reference Perturbation Theory}, + Url = {http://dx.doi.org/10.1063/1.3596699}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3596699}} + +@article{Lee89, + Author = {Lee, Timothy J. and Taylor, Peter R.}, + Date-Added = {2017-10-11 15:07:55 +0000}, + Date-Modified = {2017-10-11 15:08:23 +0000}, + Doi = {10.1002/qua.560360824}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {S23}, + Pages = {199--207}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods}, + Url = {http://dx.doi.org/10.1002/qua.560360824}, + Volume = {36}, + Year = {1989}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.560360824}} + +@misc{b17-2, + Date-Added = {2017-10-11 14:34:39 +0000}, + Date-Modified = {2017-10-30 09:10:42 +0000}, + Note = {For the $A_u$ ES of acetylene, the C$\equiv$C, C-H and C$\equiv$C-H parameters respectively amount to 1.366 \AA\ (1.368 \AA), 1.092 \AA\ (1.090 \AA) and 122.4$^o$ (122.3$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For the $A_2$ ES of the same compound, C$\equiv$C, C-H and C$\equiv$C-H respectively attain 1.338 \AA\ (1.340 \AA), 1.096 \AA\ (1.093 \AA) and 132.3$^o$ (132.4$^o$) with cc-pVQZ (\emph{aug}-cc-pVTZ). For formaldehyde the CCSDR(3)/cc-pVQZ C=O, C-H, H-C-H and $\eta$ parameters attain 1.319 \AA, 1.089 \AA, 118.3$^o$ and 36.7$^o$, respectively. The corresponding CCSDR(3)/aug-cc-pVTZ values are 1.320 \AA, 1.089 \AA, 118.2$^o$ and 36.6$^o$, respectively.}} + +@article{Gyo13, + Author = {Werner Gyorffy and Toru Shiozaki and Gerald Knizia and Hans-Joachim Werner}, + Date-Added = {2017-10-11 14:29:59 +0000}, + Date-Modified = {2017-10-11 14:37:55 +0000}, + Doi = {10.1063/1.4793737}, + Eprint = {http://dx.doi.org/10.1063/1.4793737}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104104}, + Title = {Analytical Energy Gradients for Second-Order Multireference Perturbation Theory Using Density Fitting}, + Url = {http://dx.doi.org/10.1063/1.4793737}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4793737}} + +@article{Cli03, + Author = {Climent, Teresa and Gonz{\'a}lez-Luque, Remedios and Merch{\'a}n, Manuela}, + Date-Added = {2017-09-14 12:52:57 +0000}, + Date-Modified = {2017-09-14 12:53:09 +0000}, + Doi = {10.1021/jp0225572}, + Eprint = {http://dx.doi.org/10.1021/jp0225572}, + Journal = {J. Phys. Chem. 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B}, + Month = {Jan}, + Numpages = {4}, + Pages = {041204}, + Publisher = {American Physical Society}, + Title = {Excited States of the Negatively Charged Nitrogen-Vacancy Color Center in Diamond}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.041204}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.041204}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.041204}} + +@article{Gar01, + Author = {Garc\'{\i}a-Gonz\'alez, P. and Godby, R. W.}, + Date-Added = {2017-07-25 05:09:53 +0000}, + Date-Modified = {2017-07-25 05:10:22 +0000}, + Doi = {10.1103/PhysRevB.63.075112}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {075112}, + Publisher = {American Physical Society}, + Title = {Self-Consistent Calculation of Total Energies of the Electron Gas Using Many-Body Perturbation Theory}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.63.075112}, + Volume = {63}, + Year = {2001}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.63.075112}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.63.075112}} + +@article{Hol99, + Author = {Holm, Bengt}, + Date-Added = {2017-07-25 05:08:22 +0000}, + Date-Modified = {2017-07-25 05:08:27 +0000}, + Doi = {10.1103/PhysRevLett.83.788}, + Issue = {4}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {0}, + Pages = {788--791}, + Publisher = {American Physical Society}, + Title = {Total Energies from $\mathit{GW}$ Calculations}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.788}, + Volume = {83}, + Year = {1999}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.788}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.83.788}} + +@article{Zha95, + Author = {K.Q. Zhang and B. Guo and V. Braun and M. Dulick and P.F. Bernath}, + Date-Added = {2017-07-11 06:17:22 +0000}, + Date-Modified = {2017-07-11 06:17:35 +0000}, + Doi = {http://dx.doi.org/10.1006/jmsp.1995.1058}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {82--93}, + Title = {Infrared Emission Spectroscopy of BF and AlF}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285285710582}, + Volume = {170}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285285710582}, + Bdsk-Url-2 = {http://dx.doi.org/10.1006/jmsp.1995.1058}} + +@article{Vaz09, + Author = {V{\'a}zquez, G. J. and Amero, J. M. and Liebermann, H. P. and Lefebvre-Brion, H.}, + Date-Added = {2017-07-10 09:03:49 +0000}, + Date-Modified = {2017-07-10 09:04:35 +0000}, + Doi = {10.1021/jp902730d}, + Eprint = {http://dx.doi.org/10.1021/jp902730d}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19757842}, + Number = {47}, + Pages = {13395--13401}, + Title = {Potential Energy Curves for the $^1\Sigma^+$ and $^{1,3}\Pi$ States of CO}, + Url = {http://dx.doi.org/10.1021/jp902730d}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp902730d}} + +@book{Hub79, + Address = {Princeton}, + Author = {Huber, K. P. and Herzberg, G.}, + Date-Added = {2017-07-10 08:53:29 +0000}, + Date-Modified = {2017-07-10 08:54:38 +0000}, + Publisher = {Van Nostrand}, + Series = {Molecular Spectra and Molecular Structure}, + Title = {Constants of Diatomic Molecules}, + Volume = {4}, + Year = {1979}} + +@article{Cha92d, + Author = {Lek Chantranupong and K. Bhanuprakash and Michael Honigmann and Gerhard Hirsch and Robert J. Buenker}, + Date-Added = {2017-07-10 08:49:38 +0000}, + Date-Modified = {2017-07-10 08:49:58 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(92)80152-L}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {351--362}, + Title = {A Configuration Interaction Study of the Oscillator Strengths for Various Low-Lying Transitions of the CO Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049280152L}, + Volume = {161}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049280152L}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(92)80152-L}} + +@article{Cha92c, + Author = {Lek Chantranupong and Gerhard Hirsch and K Bhanuprakash and Robert J. Buenker and Mineo Kimura and Michael A. Dillon}, + Date-Added = {2017-07-10 08:45:30 +0000}, + Date-Modified = {2017-07-10 08:46:07 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(92)87142-V}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {183--190}, + Title = {Ab Initio CI Calculation of the Generalized Oscillator Strength for Four Transitions of the CO Molecule}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049287142V}, + Volume = {164}, + Year = {1992}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049287142V}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(92)87142-V}} + +@article{He09, + Author = {Rongxing He and Chaoyuan Zhu and Chih-Hao Chin and Sheng Hsien Lin}, + Date-Added = {2017-07-02 10:15:16 +0000}, + Date-Modified = {2017-07-02 10:15:46 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2009.05.043}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {19--24}, + Title = {Ab Initio Studies of Excited Electronic State $S_2$ of Pyrazine and Franck--Condon Simulation of Its Absorption Spectrum}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Volume = {476}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261409006101}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2009.05.043}} + +@article{Sob93, + Author = {A. L. Sobolewski and C. Woywod and W. Domcke}, + Date-Added = {2017-07-02 09:46:03 +0000}, + Date-Modified = {2019-10-14 14:59:35 +0200}, + Doi = {10.1063/1.464907}, + Eprint = {http://dx.doi.org/10.1063/1.464907}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {5627--5641}, + Title = {Ab Initio Investigation of Potential-Energy Surfaces Involved in the Photophysics of Benzene and Pyrazine}, + Url = {http://dx.doi.org/10.1063/1.464907}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.464907}} + +@article{Ber00b, + Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A. and Vreven, Thom and Soto, Juan}, + Date-Added = {2017-06-28 05:57:39 +0000}, + Date-Modified = {2017-06-28 06:40:02 +0000}, + Doi = {10.1021/jo000856m}, + Eprint = {http://dx.doi.org/10.1021/jo000856m}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {7847--7857}, + Title = {An ab Initio Study of the Photochemical Decomposition of 3,3-Dimethyldiazirine}, + Url = {http://dx.doi.org/10.1021/jo000856m}, + Volume = {65}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo000856m}} + +@article{Ver80, + Author = {G.J. Verhaart and H.H. Brongersma}, + Date-Added = {2017-06-28 05:04:18 +0000}, + Date-Modified = {2017-06-28 05:05:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {176--180}, + Title = {Triplet $\pi \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ Transitions in Glyoxal and Biacetyl by Low-Energy Electron-Impact Spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Volume = {72}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480802685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)80268-5}} + +@article{Aqu03, + Author = {Francesco Aquilante and Vincenzo Barone and Bjorn O. Roos}, + Date-Added = {2017-06-28 04:41:53 +0000}, + Date-Modified = {2017-06-28 04:43:13 +0000}, + Doi = {10.1063/1.1625363}, + Eprint = {http://dx.doi.org/10.1063/1.1625363}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {12323-12334}, + Title = {A Theoretical Investigation of Valence and Rydberg Electronic States of Acrolein}, + Url = {http://dx.doi.org/10.1063/1.1625363}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1625363}} + +@article{Sch95, + Author = {Martin Sch{\"u}tz and J{\"u}rg Hutter and Hans Peter L{\"u}thi}, + Date-Added = {2017-06-09 12:14:47 +0000}, + Date-Modified = {2017-06-09 12:15:54 +0000}, + Doi = {10.1063/1.470332}, + Eprint = {http://dx.doi.org/10.1063/1.470332}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {7048-7057}, + Title = {The Molecular and Electronic Structure of sâ€Tetrazine in the Ground and First Excited State: A Theoretical Investigation}, + Url = {http://dx.doi.org/10.1063/1.470332}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.470332}} + +@misc{mrcc, + Author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.}, + Date-Added = {2017-06-02 12:20:49 +0000}, + Date-Modified = {2018-02-28 19:31:43 +0000}, + Note = {See: www.mrcc.hu.}, + Title = {MRCC, Quantum Chemical Program}, + Year = {2017}} + +@article{Ran17, + Author = {Tonatiuh Rangel and Samia M. Hamed and Fabien Bruneval and Jeffrey B. Neaton}, + Date-Added = {2017-05-21 13:13:58 +0000}, + Date-Modified = {2017-05-21 13:14:31 +0000}, + Doi = {10.1063/1.4983126}, + Eprint = {http://dx.doi.org/10.1063/1.4983126}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194108}, + Title = {An Assessment of Low-Lying Excitation Energies and Triplet Instabilities of Organic Molecules With an Ab Initio Bethe-Salpeter Equation Approach and the Tamm-Dancoff Approximation}, + Url = {http://dx.doi.org/10.1063/1.4983126}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4983126}} + +@article{Fin98, + Abstract = {An extension of the multiconfigurational second-order perturbation approach \{CASPT2\} is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state \{CASPT2\} program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule. }, + Author = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s}, + Date-Added = {2017-05-10 16:33:42 +0000}, + Date-Modified = {2017-06-28 06:38:31 +0000}, + Doi = {https://doi.org/10.1016/S0009-2614(98)00252-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2--4}, + Pages = {299--306}, + Title = {The Multi-State CASPT2 Method}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Volume = {288}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498002528}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00252-8}} + +@article{Ste17, + Abstract = {Graphitic carbon nitrides form a popular family of materials{,} particularly as photoharvesters in photocatalytic water splitting cells. Recently{,} relatively ordered g-C3N4 and g-C6N9H3 were characterized by X-ray diffraction and their ability to photogenerate excitons was subsequently estimated using density functional theory. In this study{,} the ability of triazine-based g-C3N4 and g-C6N9H3 to photogenerate excitons was studied using self-consistent GW computations followed by solving the Bethe-Salpeter Equation (BSE). In particular{,} monolayers{,} bilayers and 3D-periodic systems were characterized. The predicted optical band gaps are in the order of 1 eV higher than the experimentally measured ones{,} which is explained by a combination of shortcomings in the adopted model{,} small defects in the experimentally obtained structures and the particular nature of the experimental determination of the band gap.}, + Author = {Steinmann, Stephan N. and Melissen, Sigismund T. A. G. and Le Bahers, Tangui and Sautet, Philippe}, + Date-Added = {2017-05-05 10:58:14 +0000}, + Date-Modified = {2017-05-05 10:58:18 +0000}, + Doi = {10.1039/C6TA08939A}, + Issue = {10}, + Journal = {J. Mater. Chem. A}, + Pages = {5115-5122}, + Publisher = {The Royal Society of Chemistry}, + Title = {Challenges in calculating the bandgap of triazine-based carbon nitride structures}, + Url = {http://dx.doi.org/10.1039/C6TA08939A}, + Volume = {5}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6TA08939A}} + +@article{Car16, + Author = {Cardia, R. and Malloci, G. and Rignanese, G.-M. and Blase, X. and Molteni, E. and Cappellini, G.}, + Date-Added = {2017-05-05 10:52:47 +0000}, + Date-Modified = {2017-05-05 10:53:14 +0000}, + Doi = {10.1103/PhysRevB.93.235132}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {8}, + Pages = {235132}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Properties of Hexathiapentacene in the Gas and Crystal Phases}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235132}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.235132}} + +@article{Kuw16, + Author = {Kuwahara, Riichi and Noguchi, Yoshifumi and Ohno, Kaoru}, + Date-Added = {2017-05-05 10:49:36 +0000}, + Date-Modified = {2017-05-05 10:51:11 +0000}, + Doi = {10.1103/PhysRevB.94.121116}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {5}, + Pages = {121116}, + Publisher = {American Physical Society}, + Title = {$GW \Gamma$ Bethe-Salpeter Equation Approach for Photoabsorption Spectra: Importance of Self-Consistent $GW \Gamma$ Calculations in Small Atomic Systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Volume = {94}, + Year = {2016}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.121116}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.121116}} + +@article{Are06, + Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan}, + Date-Added = {2017-05-03 10:08:46 +0000}, + Date-Modified = {2017-05-10 17:42:46 +0000}, + Doi = {10.1021/jo051897r}, + Eprint = {http://dx.doi.org/10.1021/jo051897r}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {983--991}, + Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States}, + Url = {http://dx.doi.org/10.1021/jo051897r}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}} + +@article{Pao84, + Author = {S. Paone and D.C. Moule and A.E. Bruno and R.P. Steer}, + Date-Added = {2017-05-03 07:30:06 +0000}, + Date-Modified = {2017-05-10 17:44:16 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {1--11}, + Title = {Vibronic Analyses of the Rydberg and Lower Intravalence Electronic Transitions in Thioacetone}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Volume = {107}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285284902601}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(84)90260-1}} + +@article{Lac00, + Author = {S. Lacombe and M. Loudet and A. Dargelos and J.M. Camou}, + Date-Added = {2017-05-02 16:52:04 +0000}, + Date-Modified = {2017-05-02 16:52:53 +0000}, + Doi = {https://doi.org/10.1016/S0301-0104(00)00177-4}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--12}, + Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Volume = {258}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774}, + Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}} + +@article{Sza11, + Abstract = {Theoretical study of the absorption spectrum of trans-azomethane (AZM) was presented. Coupled-Cluster type methods (EOMEE-CCSD, CC3), ADC(2) as well as TDDFT/B3LYP calculations with different basis sets were used to obtain the vertical excitation energies and transition moments. The absorption spectrum was simulated by the Linear Vibronic Coupling method by K{\"o}ppel et al. [Adv. Chem. Phys. 57 (1984) 59] and by semi-classical procedure. Our investigations show that complicated vibronic spectra such as the one of \{AZM\} can be well simulated and analyzed by these theoretical techniques. }, + Author = {P{\'e}ter G. Szalay and Adelia J.A. Aquino and Mario Barbatti and Hans Lischka}, + Date-Added = {2017-05-02 16:18:40 +0000}, + Date-Modified = {2017-05-03 05:01:14 +0000}, + Doi = {https://doi.org/10.1016/j.chemphys.2010.08.013}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {LVC}, + Number = {1--3}, + Pages = {9--16}, + Title = {Theoretical Study of the Excitation Spectrum of Azomethane}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Volume = {380}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010410003836}, + Bdsk-Url-2 = {https://doi.org/10.1016/j.chemphys.2010.08.013}} + +@article{Aut14a, + Author = {Autschbach, Jochen and Srebro, Monika}, + Date-Added = {2017-05-02 14:31:48 +0000}, + Date-Modified = {2019-05-02 16:09:43 +0200}, + Doi = {10.1021/ar500171t}, + Eprint = {http://dx.doi.org/10.1021/ar500171t}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {2592--2602}, + Title = {Delocalization Error and ``Functional Tuning'' in Kohn--Sham Calculations of Molecular Properties}, + Url = {http://dx.doi.org/10.1021/ar500171t}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500171t}} + +@article{Zob17, + Abstract = {Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies{,} an empirical correction applied to the zeroth-order Hamiltonian{,} called the IPEA shift{,} was introduced in 2004. The errors were attributed to an unbalanced description of open-shell versus closed-shell electronic states and is believed to also lead to an underestimation of excitation energies. Here we show that the use of the IPEA shift is not justified and the IPEA should not be used to calculate excited states{,} at least for organic chromophores. This conclusion is the result of three extensive analyses. Firstly{,} we survey the literature for excitation energies of organic molecules that have been calculated with the unmodified CASPT2 method. We find that the excitation energies of 356 reference values are negligibly underestimated by 0.02 eV. This value is an order of magnitude smaller than the expected error based on the calculation of dissociation energies. Secondly{,} we perform benchmark full configuration interaction calculations on 137 states of 13 di- and triatomic molecules and compare the results with CASPT2. Also in this case{,} the excited states are underestimated by only 0.05 eV. Finally{,} we perform CASPT2 calculations with different IPEA shift values on 309 excited states of 28 organic small and medium-sized organic chromophores. We demonstrate that the size of the IPEA correction scales with the amount of dynamical correlation energy (and thus with the size of the system){,} and gets immoderate already for the molecules considered here{,} leading to an overestimation of the excitation energies. It is also found that the IPEA correction strongly depends on the size of the basis set. The dependency on both the size of the system and of the basis set{,} contradicts the idea of a universal IPEA shift which is able to compensate for systematic CASPT2 errors in the calculation of excited states.}, + Author = {Zobel, J. Patrick and Nogueira, Juan J. and Gonzalez, Leticia}, + Date-Added = {2017-04-26 12:35:39 +0000}, + Date-Modified = {2017-04-26 13:20:30 +0000}, + Doi = {10.1039/C6SC03759C}, + Issue = {2}, + Journal = {Chem. Sci.}, + Pages = {1482--1499}, + Publisher = {The Royal Society of Chemistry}, + Title = {The IPEA Dilemma in CASPT2}, + Url = {http://dx.doi.org/10.1039/C6SC03759C}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6SC03759C}} + +@article{Tom17, + Author = {Di Tommaso, Stefania and Bousquet, Diane and Moulin, Delphine and Baltenneck, Fr{\'e}d{\'e}ric and Riva, Priscilla and David, Herv{\'e} and Fadli, Aziz and Gomar, J{\'e}r{\^o}me and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2017-04-26 12:26:57 +0000}, + Date-Modified = {2017-04-26 13:08:09 +0000}, + Doi = {10.1002/jcc.24774}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {vibronic coupling, spectral prediction, colorimetric parameters, time-dependent density functional theory, rigid dyes}, + Number = {13}, + Pages = {998--1004}, + Title = {Theoretical Approaches for Predicting the Color of Rigid Dyes in Solution}, + Url = {http://dx.doi.org/10.1002/jcc.24774}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24774}} + +@article{Zia17, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2017-04-24 15:20:09 +0000}, + Date-Modified = {2017-04-24 15:20:12 +0000}, + Doi = {10.1002/cphc.201601244}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge-transfer phenomena, complexes, computational chemistry, quantum many-body perturbation theory, time-dependent density functional theory}, + Number = {6}, + Pages = {579--583}, + Title = {Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor--Acceptor Hybrid PBI--Macrocycle Complex}, + Url = {http://dx.doi.org/10.1002/cphc.201601244}, + Volume = {18}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201601244}} + +@article{Bru16b, + Author = {Fabien Bruneval and Tonatiuh Rangel and Samia M. Hamed and Meiyue Shao and Chao Yang and Jeffrey B. Neaton}, + Date-Added = {2017-04-24 15:16:13 +0000}, + Date-Modified = {2017-04-24 15:16:45 +0000}, + Doi = {http://doi.org/10.1016/j.cpc.2016.06.019}, + Issn = {0010-4655}, + Journal = {Comput. Phys. Commun.}, + Keywords = {Bethe--Salpeter equation}, + Pages = {149--161}, + Title = {Molgw 1: Many-Body Perturbation Theory Software for Atoms, Molecules, and Clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Volume = {208}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010465516301990}, + Bdsk-Url-2 = {http://doi.org/10.1016/j.cpc.2016.06.019}} + +@article{Hir17, + Author = {Daichi Hirose and Yoshifumi Noguchi and Osamu Sugino}, + Date-Added = {2017-04-24 15:14:09 +0000}, + Date-Modified = {2017-04-24 15:14:17 +0000}, + Doi = {10.1063/1.4974320}, + Eprint = {http://dx.doi.org/10.1063/1.4974320}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044303}, + Title = {Quantitative characterization of exciton from GW+Bethe-Salpeter calculation}, + Url = {http://dx.doi.org/10.1063/1.4974320}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4974320}} + +@article{Jac17b, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2017-04-24 15:08:06 +0000}, + Date-Modified = {2017-11-28 13:18:51 +0000}, + Doi = {10.1021/acs.jpclett.7b00381}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Journal = {J. Phys. Chem. Lett.}, + Number = {7}, + Pages = {1524--1529}, + Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00381}} + +@article{Esc17, + Author = {Escudero, Daniel and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2017-04-24 14:51:17 +0000}, + Date-Modified = {2017-05-02 14:32:28 +0000}, + Doi = {10.1021/acs.jpclett.7b00015}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Journal = {J. Phys. Chem. Lett.}, + Number = {5}, + Pages = {936--940}, + Title = {Modeling the Photochrome--TiO2 Interface with Bethe--Salpeter and Time-Dependent Density Functional Theory Methods}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.7b00015}} + +@article{Hod16, + Author = {Hodecker, Manuel and Biczysko, Malgorzata and Dreuw, Andreas and Barone, Vincenzo}, + Date-Added = {2017-03-30 13:14:42 +0000}, + Date-Modified = {2017-03-30 13:14:57 +0000}, + Doi = {10.1021/acs.jctc.6b00121}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2820--2833}, + Title = {Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00121}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00121}} + +@article{Yam94d, + Author = {Yamamoto, Naoko and Bernardi, Fernando and Bottoni, Andrea and Olivucci, Massimo and Robb, Michael A. and Wilsey, Sarah}, + Date-Added = {2017-03-21 14:02:49 +0000}, + Date-Modified = {2017-03-21 14:03:02 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064--2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@unpublished{zzz-bench-1, + Date-Added = {2017-03-21 13:56:55 +0000}, + Date-Modified = {2017-03-21 13:59:43 +0000}, + Note = {Indeed, CASPT2(12e,15o)/\emph{aug}-cc-pVTZ calculations deliver a double bond length of 1.867 \AA, whereas unfreezing all core electrons only lengthens this bond by 0.002 \AA. Likewise, going from \emph{aug}-cc-pVTZ to \emph{aug}-cc-pVQZ with EOM-CCSD does only reduces the C=Se bond length by -0.004 \AA\ only.}} + +@article{Oru16, + Author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej}, + Date-Added = {2017-03-20 12:56:47 +0000}, + Date-Modified = {2017-11-02 18:17:57 +0000}, + Doi = {10.1080/00268976.2016.1235736}, + Eprint = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Journal = {Mol. Phys.}, + Number = {23}, + Pages = {3448-3463}, + Title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules}, + Url = {http://dx.doi.org/10.1080/00268976.2016.1235736}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}} + +@misc{zzz-boi-1, + Date-Added = {2017-03-20 12:20:20 +0000}, + Date-Modified = {2017-03-20 12:20:20 +0000}, + Note = {Incidently, another paper published almost simulatenously also coined the name BOIMPY for completely different structures. \cite{Lee16} We will not discuss these other structures herein.}} + +@article{Pan13, + Author = {Panda, Aditya N. and Plasser, Felix and Aquino, Adelia J. A. and Burghardt, Irene and Lischka, Hans}, + Date-Added = {2017-03-20 12:01:57 +0000}, + Date-Modified = {2017-03-20 12:02:10 +0000}, + Doi = {10.1021/jp400372t}, + Eprint = {http://dx.doi.org/10.1021/jp400372t}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2181-2189}, + Title = {Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations}, + Url = {http://dx.doi.org/10.1021/jp400372t}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400372t}} + +@article{Inn70, + Author = {K.K. Innes and W.C. Tincher and Earl F. Pearson}, + Date-Added = {2017-03-02 15:26:22 +0000}, + Date-Modified = {2017-03-02 15:28:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--140}, + Title = {The $\tilde{a} \leftarrow \tilde{X}^1 A_1$ and $\tilde{A}^1 B_1 \leftarrow \tilde{X}^2 A_1$ Electronic Transitions of Pyridazine-$d_0$, -$d_2$, and -$d_4$ Vapors}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Volume = {36}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901293}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90129-3}} + +@article{Pal91, + Author = {Michael H. Palmer and Isobel C. Walker}, + Date-Added = {2017-03-02 15:04:26 +0000}, + Date-Modified = {2017-03-02 15:04:46 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {187--200}, + Title = {The Electronic States of the Azines. v. Pyridazine, Studied by VUV Absorption, Near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Volume = {157}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049187143J}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)87143-J}} + +@article{Wib92, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Foresman, James B. and Chupka, William A.}, + Date-Added = {2017-03-02 14:46:11 +0000}, + Date-Modified = {2017-03-02 14:46:37 +0000}, + Doi = {10.1021/j100205a032}, + Eprint = {http://dx.doi.org/10.1021/j100205a032}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {10756--10768}, + Title = {Electronically Excited States of Ethylene}, + Url = {http://dx.doi.org/10.1021/j100205a032}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100205a032}} + +@article{Wal91, + Author = {Isobel C. Walker and Michael H. Palmer}, + Date-Added = {2017-03-02 14:38:35 +0000}, + Date-Modified = {2017-03-02 14:40:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {169--187}, + Title = {The Electronic States of the Azines. IV. Pyrazine, Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Volume = {153}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049190017N}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(91)90017-N}} + +@article{Web99, + Author = {Weber, Peter and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:35:39 +0000}, + Date-Modified = {2017-03-02 14:35:51 +0000}, + Doi = {10.1021/jp991403s}, + Eprint = {http://dx.doi.org/10.1021/jp991403s}, + Journal = {J. Phys. Chem. A}, + Number = {48}, + Pages = {9821--9829}, + Title = {Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine}, + Url = {http://dx.doi.org/10.1021/jp991403s}, + Volume = {103}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp991403s}} + +@article{Yam77, + Author = {Iwao Yamazaki and Hiroaki Baba}, + Date-Added = {2017-03-02 14:28:20 +0000}, + Date-Modified = {2017-03-02 14:28:43 +0000}, + Doi = {10.1063/1.433862}, + Eprint = {http://dx.doi.org/10.1063/1.433862}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5826--5827}, + Title = {Observation of Fluorescence of Pyridine in the Vapor Phase}, + Url = {http://dx.doi.org/10.1063/1.433862}, + Volume = {66}, + Year = {1977}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.433862}} + +@article{Wal90, + Author = {Isobel C. Walker and Michael H. Palmer and Andrew Hopkirk}, + Date-Added = {2017-03-02 14:21:29 +0000}, + Date-Modified = {2017-03-02 14:21:50 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {365--378}, + Title = {The Electronic States of the Azines. II. Pyridine, Studied by VUV Absorption, Near-Threshold Electron Energy Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/030101049087070R}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(90)87070-R}} + +@article{Cai00b, + Author = {Cai, Zheng-Li and Reimers, Jeffrey R.}, + Date-Added = {2017-03-02 14:18:27 +0000}, + Date-Modified = {2017-03-02 14:28:52 +0000}, + Doi = {10.1021/jp000962s}, + Eprint = {http://dx.doi.org/10.1021/jp000962s}, + Journal = {J. Phys. Chem. A}, + Number = {36}, + Pages = {8389--8408}, + Title = {The Low-Lying Excited States of Pyridine}, + Url = {http://dx.doi.org/10.1021/jp000962s}, + Volume = {104}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp000962s}} + +@article{Fer10b, + Abstract = {The electronic state spectroscopy of pyrimidine C4H4N2 has been investigated using both high resolution VUV photoabsorption in the energy range 3.7 to 10.8 eV (335 to 115 nm) and lower resolution electron energy loss in the range 2 to 15 eV. The low energy absorption band{,} assigned to the ([small pi]*) ? 7b2(nN) (11B1 ? 11A1) transition{,} at 3.85(4) eV and the vibrational progressions superimposed upon it have been observed for the first time{,} due to the availability of a high-resolution photon beam (0.075 nm){,} corresponding to 3 meV at the midpoint of the energy range studied. Vibronic coupling has been shown to play an important role dictating the nature of the observed excited states{,} especially for the lowest 1B1 state. The 21B1 state is proposed to have its origin at 7.026 eV according to the vibrational excitation reported in this energy region (7.8-8.4 eV). New experimental evidence of 41A1 state with a maximum cross section at 8.800 eV is supported by previous ab initio quantum chemical calculations. Rydberg series have been assigned converging to the three lowest ionisation energy limits{,} 9.32 eV (2B2){,} 10.41 eV (2B1) and 11.1 eV (2A1 + 2A2) with new members reported for the first time and classified according to the magnitude of the quantum defects ([small delta]). Additionally{,} the absolute differential cross section for inelastic electron scattering has been measured for the most intense band from 6.9 to 7.8 eV assigned to 1[small pi][small pi]* (31A1 + 21B2).}, + Author = {da Silva, F. Ferreira and Almeida, D. and Martins, G. and Milosavljevic, A. R. and Marinkovic, B. P. and Hoffmann, S. V. and Mason, N. J. and Nunes, Y. and Garcia, G. and Limao-Vieira, P.}, + Date-Added = {2017-03-02 14:13:30 +0000}, + Date-Modified = {2017-03-02 14:14:02 +0000}, + Doi = {10.1039/B927412J}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6717--6731}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Electronic States of Pyrimidine Studied by VUV Photoabsorption and Electron Energy-Loss Spectroscopy}, + Url = {http://dx.doi.org/10.1039/B927412J}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B927412J}} + +@article{Pal96, + Author = {Michael H. Palmer and Hamish McNab and David Reed and Anne Pollacchi and Isobel C. Walker and Martyn F. Guest and Michele R.F. Siggel}, + Date-Added = {2017-03-02 14:07:57 +0000}, + Date-Modified = {2017-03-02 14:08:19 +0000}, + Doi = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {191--211}, + Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by VUV Absorption, Near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Volume = {214}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003308}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0301-0104(96)00330-8}} + +@article{Inn88, + Author = {K.K. Innes and I.G. Ross and William R. Moomaw}, + Date-Added = {2017-03-02 14:03:26 +0000}, + Date-Modified = {2017-03-02 14:03:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {492--544}, + Title = {Electronic States of Azabenzenes and Azanaphthalenes: A Revised and Extended Critical Review}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Volume = {132}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285288903438}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(88)90343-8}} + +@article{Wib93b, + Author = {Wiberg, Kenneth B. and Hadad, Christopher M. and Ellison, G. Barney and Foresman, James B.}, + Date-Added = {2017-03-02 13:53:44 +0000}, + Date-Modified = {2017-03-02 13:54:01 +0000}, + Doi = {10.1021/j100153a028}, + Eprint = {http://dx.doi.org/10.1021/j100153a028}, + Journal = {J. Phys. Chem.}, + Number = {51}, + Pages = {13586--13597}, + Title = {Butadiene. 3. Charge distribution in electronically excited states}, + Url = {http://dx.doi.org/10.1021/j100153a028}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100153a028}} + +@article{Fel14, + Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson}, + Date-Added = {2017-03-02 13:44:01 +0000}, + Date-Modified = {2017-03-02 13:44:21 +0000}, + Doi = {10.1063/1.4894482}, + Eprint = {http://dx.doi.org/10.1063/1.4894482}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {104302}, + Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques}, + Url = {http://dx.doi.org/10.1063/1.4894482}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}} + +@article{Hir91, + Author = {Atsunari Hiraya and Kosuke Shobatake}, + Date-Added = {2017-03-02 13:30:50 +0000}, + Date-Modified = {2017-03-02 13:31:12 +0000}, + Doi = {10.1063/1.460155}, + Eprint = {http://dx.doi.org/10.1063/1.460155}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {7700-7706}, + Title = {Direct Absorption Spectra of Jet-Cooled Benzene in 130--260 Nm}, + Url = {http://dx.doi.org/10.1063/1.460155}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460155}} + +@article{Fli76, + Author = {Wayne M. Flicker and Oren A. Mosher and Aron Kuppermann}, + Date-Added = {2017-03-02 13:18:51 +0000}, + Date-Modified = {2017-03-02 13:23:40 +0000}, + Doi = {10.1063/1.432397}, + Eprint = {http://dx.doi.org/10.1063/1.432397}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1315--1321}, + Title = {Electron Impact Investigation of Electronic Excitations in Furan, Thiophene, and Pyrrole}, + Url = {http://dx.doi.org/10.1063/1.432397}, + Volume = {64}, + Year = {1976}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.432397}} + +@article{Hue72, + Author = {R.H. Huebner and S.R. Meilczarek and C.E. Kuyatt}, + Date-Added = {2017-03-02 13:15:16 +0000}, + Date-Modified = {2017-03-02 13:23:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {464--469}, + Title = {Electron Energy-Loss Spectroscopy of Naphthalene Vapor}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Volume = {16}, + Year = {1972}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261472804019}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(72)80401-9}} + +@article{Leo84b, + Author = {D. G. Leopold and R. D. Pendley and J. L. Roebber and R. J. Hemley and V. Vaida}, + Date-Added = {2017-03-02 13:10:48 +0000}, + Date-Modified = {2017-03-02 13:48:06 +0000}, + Doi = {10.1063/1.447453}, + Eprint = {http://dx.doi.org/10.1063/1.447453}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4218--4229}, + Title = {Direct Absorption Spectroscopy of Jet-Cooled Polyenes. II. The 1 $^1B^+_u \leftarrow 1  ^1A_g^-$ Transitions of Butadienes and Hexatrienes}, + Url = {http://dx.doi.org/10.1063/1.447453}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.447453}} + +@incollection{Rob85, + Author = {Melvin B. Robin}, + Booktitle = {Higher Excited States of Polyatomic Molecules}, + Date-Added = {2017-03-02 10:34:13 +0000}, + Date-Modified = {2017-03-02 14:52:39 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}, + Editor = {Melvin B. Robin}, + Isbn = {978-0-12-589903-1}, + Pages = {253--278}, + Publisher = {Academic Press}, + Title = {\{Chapter\} \{XII\} - Aldehydes and Ketones}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Volume = {III}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}} + +@article{Had93, + Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.}, + Date-Added = {2017-03-02 10:31:37 +0000}, + Date-Modified = {2018-03-21 10:12:57 +0000}, + Doi = {10.1021/j100119a010}, + Eprint = {http://dx.doi.org/10.1021/j100119a010}, + Journal = {J. Phys. Chem.}, + Number = {17}, + Pages = {4293--4312}, + Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde}, + Url = {http://dx.doi.org/10.1021/j100119a010}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}} + +@article{Mot05, + Author = {R. Mota and R. Parafita and A. Giuliani and M.-J. Hubin-Franskin and J.M.C. Louren{\c c}o and G. Garcia and S.V. Hoffmann and N.J. Mason and P.A. Ribeiro and M. Raposo and P. Lim{\~a}o-Vieira}, + Date-Added = {2017-03-02 10:09:38 +0000}, + Date-Modified = {2017-03-02 13:28:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {152--159}, + Title = {Water VUV Electronic State Spectroscopy by Synchrotron Radiation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Volume = {416}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261405014429}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2005.09.073}} + +@article{Chu75, + Author = {A. Chutjian and R. I. Hall and S. Trajmar}, + Date-Added = {2017-03-02 10:07:33 +0000}, + Date-Modified = {2018-03-27 06:51:53 +0000}, + Doi = {10.1063/1.431370}, + Eprint = {http://dx.doi.org/10.1063/1.431370}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {892--898}, + Title = {Electron-Impact Excitation of H$_2$O and D$_2$O at Various Scattering Angles and Impact Energies in the Energy-Loss Range 4.2--12 eV}, + Url = {http://dx.doi.org/10.1063/1.431370}, + Volume = {63}, + Year = {1975}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.431370}} + +@article{Dru10, + Author = {Druzhinin, Sergey I. and Mayer, Peter and Stalke, Dietmar and von B{\"u}low, Rixa and Noltemeyer, Mathias and Zachariasse, Klaas A.}, + Date-Added = {2017-03-02 10:01:02 +0000}, + Date-Modified = {2017-03-02 13:27:46 +0000}, + Doi = {10.1021/ja101336n}, + Eprint = {http://dx.doi.org/10.1021/ja101336n}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7730--7744}, + Title = {Intramolecular Charge Transfer With 1-Tert-Butyl-6-Cyano-1,2,3,4-Tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures With Calculations}, + Url = {http://dx.doi.org/10.1021/ja101336n}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja101336n}} + +@article{Han72, + Author = {Hanazaki, Ichiro}, + Date-Added = {2017-03-02 09:56:42 +0000}, + Date-Modified = {2017-03-02 13:26:55 +0000}, + Doi = {10.1021/j100658a012}, + Eprint = {http://dx.doi.org/10.1021/j100658a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {1982--1989}, + Title = {Vapor-Phase Electron Donor-Acceptor Complexes of Tetracyanoethylene and of Sulfur Dioxide}, + Url = {http://dx.doi.org/10.1021/j100658a012}, + Volume = {76}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100658a012}} + +@article{Cot15, + Author = {Coto, Pedro B. and Sharifzadeh, Sahar and Neaton, Jeffrey B. and Thoss, Michael}, + Date-Added = {2017-03-02 08:49:48 +0000}, + Date-Modified = {2017-03-06 09:05:54 +0000}, + Doi = {10.1021/ct500510k}, + Eprint = {http://dx.doi.org/10.1021/ct500510k}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {147--156}, + Title = {Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission}, + Url = {http://dx.doi.org/10.1021/ct500510k}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500510k}} + +@article{Tia06, + Author = {Tiago, Murilo L. and Chelikowsky, James R.}, + Date-Added = {2017-03-02 08:45:15 +0000}, + Date-Modified = {2017-03-02 08:51:42 +0000}, + Doi = {10.1103/PhysRevB.73.205334}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {19}, + Pages = {205334}, + Publisher = {American Physical Society}, + Title = {Optical Excitations in Organic Molecules, Clusters, and Defects Studied by First-Principles Green's Function Methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Volume = {73}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.73.205334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.73.205334}} + +@article{Aqu07, + Author = {Francesco Aquilante and Thomas Bondo Pedersen and Roland Lindh}, + Date-Added = {2017-02-28 10:04:44 +0000}, + Date-Modified = {2017-04-26 13:21:25 +0000}, + Doi = {10.1063/1.2736701}, + Eprint = {http://dx.doi.org/10.1063/1.2736701}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194106}, + Title = {Low-Cost Evaluation of the Exchange Fock Matrix From Cholesky and Density Fitting Representations of the Electron Repulsion Integrals}, + Url = {http://dx.doi.org/10.1063/1.2736701}, + Volume = {126}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2736701}} + +@article{Van13, + Author = {Vancoillie, Steven and Delcey, Micka{\"e}l G. and Lindh, Roland and Vysotskiy, Victor and Malmqvist, Per-{\AA}ke and Veryazov, Valera}, + Date-Added = {2017-02-28 10:02:24 +0000}, + Date-Modified = {2017-04-26 13:20:45 +0000}, + Doi = {10.1002/jcc.23342}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {parallellization, CASPT2, multiconfigurational perturbation theory, high performance computing}, + Number = {22}, + Pages = {1937--1948}, + Title = {Parallelization of a Multiconfigurational Perturbation Theory}, + Url = {http://dx.doi.org/10.1002/jcc.23342}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23342}} + +@article{Aqu16, + Author = {Aquilante, Francesco and Autschbach, Jochen and Carlson, Rebecca K. and Chibotaru, Liviu F. and Delcey, Micka{\"e}l G. and De Vico, Luca and Fdez. Galv{\'a}n, Ignacio and Ferr{\'e}, Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E. and Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and Malmqvist, Per {\AA}ke and M{\"u}ller, Thomas and Nenov, Artur and Olivucci, Massimo and Pedersen, Thomas Bondo and Peng, Daoling and Plasser, Felix and Pritchard, Ben and Reiher, Markus and Rivalta, Ivan and Schapiro, Igor and Segarra-Mart{\'\i}, Javier and Stenrup, Michael and Truhlar, Donald G. and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Vysotskiy, Victor P. and Weingart, Oliver and Zapata, Felipe and Lindh, Roland}, + Date-Added = {2017-02-28 10:01:41 +0000}, + Date-Modified = {2017-04-26 13:21:03 +0000}, + Doi = {10.1002/jcc.24221}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electron correlation, gradients, molecular dynamics, parallelization, relativistic}, + Number = {5}, + Pages = {506--541}, + Title = {Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table}, + Url = {http://dx.doi.org/10.1002/jcc.24221}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24221}} + +@article{And90, + Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.}, + Date-Added = {2017-02-28 09:59:03 +0000}, + Date-Modified = {2017-04-26 13:14:04 +0000}, + Doi = {10.1021/j100377a012}, + Eprint = {http://dx.doi.org/10.1021/j100377a012}, + Journal = {J. Phys. Chem.}, + Number = {14}, + Pages = {5483--5488}, + Title = {Second-Order Perturbation Theory With a CASSCF Reference Function}, + Url = {http://dx.doi.org/10.1021/j100377a012}, + Volume = {94}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}} + +@article{Chr96b, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2017-02-27 09:30:42 +0000}, + Date-Modified = {2017-04-26 13:13:35 +0000}, + Doi = {10.1063/1.472007}, + Eprint = {http://dx.doi.org/10.1063/1.472007}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1451--1459}, + Title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, + Url = {http://dx.doi.org/10.1063/1.472007}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}} + +@article{San11d, + Author = {Davide Sangalli and Pina Romaniello and Giovanni Onida and Andrea Marini}, + Date-Added = {2017-02-15 14:58:31 +0000}, + Date-Modified = {2017-02-15 14:58:57 +0000}, + Doi = {10.1063/1.3518705}, + Eprint = {http://dx.doi.org/10.1063/1.3518705}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {034115}, + Title = {Double excitations in correlated systems: A many--body approach}, + Url = {http://dx.doi.org/10.1063/1.3518705}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3518705}} + +@article{Jac17a, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, + Date-Added = {2017-02-06 16:55:16 +0000}, + Date-Modified = {2017-02-15 17:21:16 +0000}, + Doi = {10.1021/acs.jctc.6b01169}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {767--783}, + Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b01169}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01169}} + +@article{Kne16, + Author = {Knecht, Stefan and Keller, Sebastian and Autschbach, Jochen and Reiher, Markus}, + Date-Added = {2017-02-02 13:42:19 +0000}, + Date-Modified = {2017-02-02 13:42:32 +0000}, + Doi = {10.1021/acs.jctc.6b00889}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5881--5894}, + Title = {A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00889}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00889}} + +@article{Ren16, + Author = {Ren, Jiajun and Yi, Yuanping and Shuai, Zhigang}, + Date-Added = {2017-02-02 13:41:59 +0000}, + Date-Modified = {2017-02-02 13:42:16 +0000}, + Doi = {10.1021/acs.jctc.6b00696}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4871--4878}, + Title = {Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00696}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00696}} + +@article{Hoy16, + Author = {Hoyer, Chad E. and Ghosh, Soumen and Truhlar, Donald G. and Gagliardi, Laura}, + Date-Added = {2017-02-02 09:38:40 +0000}, + Date-Modified = {2017-02-02 09:38:54 +0000}, + Doi = {10.1021/acs.jpclett.5b02773}, + Eprint = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Journal = {J. Phys. Chem. Lett.}, + Number = {3}, + Pages = {586-591}, + Title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation}, + Url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}, + Volume = {7}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}} + +@article{Ste81, + Author = {Steer, R. P.}, + Date-Added = {2017-01-24 19:53:51 +0000}, + Date-Modified = {2017-06-02 12:37:30 +0000}, + Doi = {10.1007/BF03052411}, + Issn = {0162-7546}, + Journal = {Rev. Chem. Interm.}, + Number = {1}, + Pages = {1--41}, + Title = {Structure and Decay Dynamics of Electronic Excited States of Thiocarbonyl Compounds}, + Url = {http://dx.doi.org/10.1007/BF03052411}, + Volume = {4}, + Year = {1981}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF03052411}} + +@article{Pea13, + Author = {Peach, M. J. G. and Warner, N. and Tozer, D. J.}, + Date-Added = {2017-01-20 10:08:46 +0000}, + Date-Modified = {2017-01-20 10:14:37 +0000}, + Journal = {Mol. Phys.}, + Pages = {1271--1274}, + Title = {On the Triplet Instability in TDDFT}, + Volume = {111}, + Year = {2013}} + +@article{Aza17, + Author = {Azarias, C. and Duchemin, I. and Blase, X. and Jacquemin, D.}, + Date-Added = {2017-01-18 05:36:18 +0000}, + Date-Modified = {2017-01-18 14:55:21 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {034301}, + Title = {Bethe-Salpeter Study of Cationic Dyes: Comparisons with ADC(2) and TD-DFT}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Kra16, + Author = {Krause, Katharina and Klopper, Wim}, + Date-Added = {2017-01-18 04:42:49 +0000}, + Date-Modified = {2017-05-02 14:32:48 +0000}, + Doi = {10.1002/jcc.24688}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe--Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, + Number = {6}, + Pages = {383--388}, + Title = {Implementation of the Bethe-Salpeter Equation in the TURBOMOLE Program}, + Url = {http://dx.doi.org/10.1002/jcc.24688}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24688}} + +@article{Hun16, + Author = {Hung, Linda and da Jornada, Felipe H. and Souto-Casares, Jaime and Chelikowsky, James R. and Louie, Steven G. and \"O\ifmmode \breve{g}\else \u{g}\fi{}\"ut, Serdar}, + Date-Added = {2017-01-18 04:00:45 +0000}, + Date-Modified = {2017-01-18 04:00:58 +0000}, + Doi = {10.1103/PhysRevB.94.085125}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {13}, + Pages = {085125}, + Publisher = {American Physical Society}, + Title = {Excitation Spectra of Aromatic Molecules Within a Real-Space $GW$-BSE Formalism: Role of Self-Consistency and Vertex Corrections}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Volume = {94}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.94.085125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.085125}} + +@article{San15, + Author = {Sander, Tobias and Maggio, Emanuele and Kresse, Georg}, + Date-Added = {2017-01-18 03:52:52 +0000}, + Date-Modified = {2017-01-18 03:53:07 +0000}, + Doi = {10.1103/PhysRevB.92.045209}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {14}, + Pages = {045209}, + Publisher = {American Physical Society}, + Title = {Beyond the Tamm-Dancoff Approximation for Extended Systems Using Exact Diagonalization}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.92.045209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.92.045209}} + +@article{Len16, + Abstract = {Acene is a type of important organic semiconductor which has promising applications in various optoelectronic devices. The fission of a singlet to triplet in it has been expected to elevate the quantum efficiency of organic solar cells. However{,} the quantum efficiency is still very low and the fission process is still under debate. Controversies also exist on the energies of the singlet and triplet states in acene. Using the many-body Green{'}s function theory{,} which includes the GW method and Bethe-Salpeter equation (BSE){,} we compared the electronic excited states of several kinds of acene molecules (naphthalene to pentacene) at geometries optimized by different approaches. The energies of both the singlet and triplet depend strongly on the geometries of the molecules and their stacking. The non-negligible contribution from the resonant and anti-resonant transition coupling can cause large errors of the Tamm-Dancoff approximation{,} and the full BSE is required to get accurate results which are consistent with experiments. We found that accurate ionization energies and exciton energies can only be obtained when the geometries optimized by the Hartree-Fock approach are used. Singlet fission may be realized in isolated molecules{,} clusters{,} and surfaces{,} but it is hard in perfect pentacene crystals energetically. We provide a methodology for future research on acene-based solar cells and other optoelectronic devices.}, + Author = {Leng, Xia and Feng, Jin and Chen, Tingwei and Liu, Chengbu and Ma, Yuchen}, + Date-Added = {2017-01-18 03:51:10 +0000}, + Date-Modified = {2017-03-06 09:06:18 +0000}, + Doi = {10.1039/C6CP05902C}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {30777-30784}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical Properties of Acene Molecules and Pentacene Crystal From the Many-Body Green{'}s Function Method}, + Url = {http://dx.doi.org/10.1039/C6CP05902C}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP05902C}} + +@article{Ran16, + Author = {Rangel, Tonatiuh and Berland, Kristian and Sharifzadeh, Sahar and Brown-Altvater, Florian and Lee, Kyuho and Hyldgaard, Per and Kronik, Leeor and Neaton, Jeffrey B.}, + Date-Added = {2017-01-18 03:46:30 +0000}, + Date-Modified = {2017-01-18 03:48:15 +0000}, + Doi = {10.1103/PhysRevB.93.115206}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {16}, + Pages = {115206}, + Publisher = {American Physical Society}, + Title = {Structural and Excited-State Properties of Oligoacene Crystals From First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Volume = {93}, + Year = {2016}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.93.115206}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.115206}} + +@article{Gru09, + Author = {Gr{\"u}ning, Myrta and Marini, Andrea and Gonze, Xavier}, + Date-Added = {2017-01-18 03:34:17 +0000}, + Date-Modified = {2017-01-18 15:10:24 +0000}, + Doi = {10.1021/nl803717g}, + Eprint = {http://dx.doi.org/10.1021/nl803717g}, + Journal = {Nano Lett.}, + Number = {8}, + Pages = {2820--2824}, + Title = {Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm--Dancoff Approximation}, + Url = {http://dx.doi.org/10.1021/nl803717g}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/nl803717g}} + +@article{Sim88, + Author = {B. Simard and R. P. Steer and R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 20:26:23 +0000}, + Date-Modified = {2017-06-04 18:17:22 +0000}, + Doi = {10.1139/v88-062}, + Eprint = {http://dx.doi.org/10.1139/v88-062}, + Journal = {Can. J. Chem.}, + Number = {3}, + Pages = {359--366}, + Title = {Vibrational Analysis of the Low Resolution $\tilde{a} \leftarrow \tilde{X}$ Absorption Spectra of BrClCS and Br$_2$CS}, + Url = {http://dx.doi.org/10.1139/v88-062}, + Volume = {66}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v88-062}} + +@article{Sim87, + Abstract = {{\~A}-X̃ room temperature and jet-cooled fluorescence excitation spectra of BrClCS and Br2CS have been recorded. Vibrational analyses place the electronic origins of BrClCS and Br2CS at 18 363 and 17 992 cm--1, respectively. In both molecules, all six {\~A} state vibrational frequencies have been obtained. In addition, some ground state vibrational frequencies of BrClCS have been reevaluated. The excited molecules exhibit nonplanar structures in their {\~A} states. By fitting quadratic-Gaussian and quartic-quadratic double-minimum potentials to the observed levels of the {\~A} state out-of-plane manifolds, the equilibrium out-of-plane angles and barrier heights opposing molecular inversion have been estimated to be 26 $\pm$ 1$\,^{\circ}$ and 538 $\pm$ 5 cm--1 for BrClCS and 19 $\pm$ 1$\,^{\circ}$ and 465 $\pm$ 30 cm--1 for Br2CS. Comparisons with other tetraatomic thiocarbonyls support the given assignments. }, + Author = {B Simard and P.A Hackett and R.P Steer}, + Date-Added = {2017-01-09 20:24:14 +0000}, + Date-Modified = {2017-06-22 12:02:59 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {307--328}, + Title = {$\tilde{A}-\tilde{X}$ Laser Excitation Spectroscopy of BrClCS and Br$_2$CS at Room Temperature and in Cold Supersonic Jets}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Volume = {126}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285287902396}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(87)90239-6}} + +@article{Mou70b, + Abstract = {The near-u.v. band spectra of ClFCS have been photographed under conditions of high pressure-path and resolution at 30[degree] and -77[degree].}, + Author = {Moule, D. C. and Subramaniam, C. R.}, + Date-Added = {2017-01-09 20:22:04 +0000}, + Date-Modified = {2017-05-27 16:41:39 +0000}, + Doi = {10.1039/C29700000943}, + Issue = {15}, + Journal = {J. Chem. Soc. D}, + Pages = {943-944}, + Publisher = {The Royal Society of Chemistry}, + Title = {The $^1A" \leftarrow 1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://dx.doi.org/10.1039/C29700000943}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C29700000943}} + +@article{Lee07, + Author = {Kunhye Lee and Kyoung Koo Baeck}, + Date-Added = {2017-01-09 20:15:51 +0000}, + Date-Modified = {2017-01-09 20:16:01 +0000}, + Doi = {10.1063/1.2805397}, + Eprint = {http://dx.doi.org/10.1063/1.2805397}, + Journal = {J. Chem. Phys.}, + Number = {23}, + Pages = {234301}, + Title = {A theoretical study of the low-lying excited electronic states of thiocarbonyl chlorofluoride and their dissociation pathways}, + Url = {http://dx.doi.org/10.1063/1.2805397}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2805397}} + +@article{Sta95b, + Abstract = {The general theory of analytic derivatives for the equation-of-motion coupled cluster (EOM-CC) method is reviewed. Special attention is paid to the EOM-CC singles and doubles (EOM-CCSD) approximation, which has the same computational scaling properties as the coupled-cluster singles doubles (CCSD) ground state method and is therefore applicable to a wide range of molecular systems. The detailed spin orbital equations that must be solved in EOM-CCSD gradient calculations are presented for the first time, and some guidelines are discussed regarding their computational implementation. Finally, use of the EOM-CCSD gradient method is illustrated by determining the structure, dipole moment components, harmonic frequencies and infrared intensities of formyl fluoride (HFCO) in its singlet excited (n, $\pi$*) state.}, + Author = {Stanton, John F. and Gauss, J{\"u}rgen}, + Date-Added = {2017-01-09 14:57:09 +0000}, + Date-Modified = {2020-01-08 08:43:35 +0100}, + Doi = {10.1007/BF01133076}, + Issn = {1432-2234}, + Journal = {Theor. Chim. Acta}, + Number = {5}, + Pages = {267--289}, + Title = {Analytic Energy Derivatives for the Equation-of-Motion Coupled-Cluster Method: Algebraic Expressions, Implementation and Application to the $S_1$ State of HFCO}, + Url = {http://dx.doi.org/10.1007/BF01133076}, + Volume = {91}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01133076}} + +@article{Fis69, + Abstract = {A new analysis of the 2670 {\AA} absorption spectrum of formyl fluoride is presented. Many temperature dependent bands are observed for the first time. The electronic origins of HCOF and DCOF are located at 37 488 and 37 504 cm--1. The spectrum is assigned to a transition between a planar ground state 1A′, of symmetry group Cs, and a pyramidal excited state 1A, of symmetry group C1, with the out-of-plane angle between the CO axis and the HCF plane in the range 30 to 35$\,^{\circ}$. Inversion doubling leads to measurable splitting for bands with 2, 3 (1+, 1--) and 4, 5 (2+, 2--) quanta of the CH out-of-plane bending mode, ν6′, excited. Transitions from the vibrationally excited ground state give the first direct experimental measurement of νδ″ for HCOF, 1010 cm--1.}, + Author = {Gad Fischer}, + Date-Added = {2017-01-09 14:48:28 +0000}, + Date-Modified = {2017-06-27 11:32:20 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {37--53}, + Title = {The 2670 $\AA$ Absorption System of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Volume = {29}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269900824}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90082-4}} + +@article{Jud85b, + Abstract = {Thioformyl chloride has been synthesized by the pyrolysis of chloromethyl methyl sulfide. Both T-S and S-S {\~a}3A″ ↠X̃1A′ and {\~A}1A″ ↠X̃1A′ systems have been observed in absorption under conditions of low resolution, 1.5 nm/mm, and long pathlength, 96 m. The 0-0 origin of the T-S system was placed at 17233.9 cm--1 and the vibrational modes ν3(CS)ν5(ClCS) at 865.0221.1cm--1. The origin of the stronger S-S system was observed at 18792.0 cm--1. Quanta of ν2(SCH)/ν3(CS)/ν4(CCl)/ν5(ClCS)/ν6 (wag) were found at 1338.7/848.0/556.3/230.2/119.7 cm--1. A barrier height of 616.3 cm--1 was obtained for the {\~A}1A″ state from a fit of the vibrational quanta of a Gaussian-quadratic double minimum function to the 60, 61, 62, 63 levels of the inversion manifold.}, + Author = {R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-09 14:10:50 +0000}, + Date-Modified = {2017-05-27 17:39:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Struct.}, + Number = {1}, + Pages = {77--84}, + Title = {Thiocarbonyl Spectroscopy: The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ and $\tilde{a}^3A" \leftarrow \tilde{X}^1A'$ Electronic Transitions in Thioformyl Chloride, CHCIS}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285901213}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90121-3}} + +@article{Jud85, + Abstract = {The ultraviolet absorption spectrum of formyl chloride has been recorded under conditions of modest resolution, 0.75 nm/mm, and long pathlengths, 96 m. The 314- to 269-nm spectrum proved to have well-defined vibrational fine structure and was assigned to the electron promotion, n → π∗. A comparison of the spectra of CHClO at 25 and --78$\,^{\circ}$C with CDClO led to the assignments: pseudo-origin, ν2, ν4, ν5, and ν6; 32754.732775.3, 1153.81092.0, 633.6633.4, 306.3303.1, and 779.5566.5cm--1 for CHClOCDClO, respectively. A fit of the 60, 62, 63, and 65 levels to those generated from a Gaussian-quadratic model potential yielded a barrier height of 1608.8 cm--1 and an out-of-plane angle of 48.6$\,^{\circ}$ for the {\~A} state.}, + Author = {R.H Judge and D.C Moule}, + Date-Added = {2017-01-09 14:09:07 +0000}, + Date-Modified = {2017-05-27 16:32:14 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {302--309}, + Title = {The $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Formyl Chloride, CHClO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Volume = {113}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285285902693}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(85)90269-3}} + +@article{Fra93, + Abstract = {Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,Ï€*) state to be non-planar and to lie 111 kcal mol--1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.}, + Author = {Francisco, J. S. and Li, Z. J.}, + Date-Added = {2017-01-09 12:44:12 +0000}, + Date-Modified = {2017-05-27 16:47:47 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {591--597}, + Title = {Theoretical Characterisation of the Lowest $n \rightarrow \pi^\star$ Electronic State of CF$_2$O. Is it Planar or Non-Planar?}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Volume = {214}, + Year = {1993}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149385688K}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)85688-K}} + +@article{Jud83b, + Author = {R. H. Judge and D. C. Moule}, + Date-Added = {2017-01-09 12:31:26 +0000}, + Date-Modified = {2017-05-27 16:19:18 +0000}, + Doi = {10.1063/1.445414}, + Eprint = {http://dx.doi.org/10.1063/1.445414}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4806--4810}, + Title = {Analysis of the 254.7 nm Absorption System of Carbonyl Fluoride}, + Url = {http://dx.doi.org/10.1063/1.445414}, + Volume = {78}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.445414}} + +@article{Clo87b, + Author = {Clouthier, Dennis J.}, + Date-Added = {2017-01-09 10:04:55 +0000}, + Date-Modified = {2017-04-26 13:35:28 +0000}, + Doi = {10.1021/j100290a016}, + Eprint = {http://dx.doi.org/10.1021/j100290a016}, + Journal = {J. Phys. Chem.}, + Number = {6}, + Pages = {1354--1357}, + Title = {The Electronic Spectrum of Thioketene and the Excited-State Structure of Ketene}, + Url = {http://dx.doi.org/10.1021/j100290a016}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100290a016}} + +@article{Jar91, + Abstract = {The + combination band of HCCS and the C-D stretching fundamentals of HDCCS and DCCS in the gas phase have been investigated by high-resolution FTIR spectroscopy. All upper vibrational levels were perturbed. This investigation has yielded accurate values for the ground-state rotational constant for all three isotopomers and this has enabled the positions of the hydrogen nuclei to be precisely fixed in an structure. In addition{,} the fundamental frequencies for all three isotopomers from both low- and high-resolution spectra are presented.}, + Author = {Jarman, Clive N. and Kroto, Harold W.}, + Date-Added = {2017-01-09 09:55:46 +0000}, + Date-Modified = {2017-01-09 09:55:58 +0000}, + Doi = {10.1039/FT9918701815}, + Issue = {12}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {1815--1826}, + Publisher = {The Royal Society of Chemistry}, + Title = {High-resolution Fourier-transform infrared spectroscopy of [small nu]3+[small nu]8 H2CCS{,} [small nu]1 HDCCS and [small nu]1 D2CCS in the gas phase: an improved rS structure for thioketene}, + Url = {http://dx.doi.org/10.1039/FT9918701815}, + Volume = {87}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9918701815}} + +@article{McD91, + Author = {Ruth McDiarmid and Aharon Gedanken}, + Date-Added = {2017-01-08 20:45:14 +0000}, + Date-Modified = {2017-01-08 20:45:25 +0000}, + Doi = {10.1063/1.460975}, + Eprint = {http://dx.doi.org/10.1063/1.460975}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {2220--2221}, + Title = {Assignment of Franck--Condon enabled vibrations in the NV1â†X̃ transition of cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.460975}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.460975}} + +@article{Kov94, + Abstract = {MCSCF calculations are reported for the electronic ground state and the two lowest excited singlet states of cyclopentadiene. Molecular geometries have been optimized for each state individually and the complete harmonic force field calculated. Similar to the situation found for cis- and (trans-butadiene the CC double bond length significantly increases on electron excitation and the CC single bond length within the cis-butadiene substructure decreases. The changes in the vibrational frequencies and in the character of the vibrational modes on excitation is documented in detail. Whereas the electronic ground state and the 1 1B2 state have C2v symmetry (with the carbon ring system and the CH bonds in one plane) the 2 1A1 state is predicted to have a lower symmetry with a very shallow minimum for the respective torsional modes.}, + Author = {Tom{\'a}s̆ Kov{\'a}r̆ and Hans Lischka}, + Date-Added = {2017-01-08 20:43:20 +0000}, + Date-Modified = {2017-01-08 20:43:36 +0000}, + Doi = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct., THEOCHEM}, + Pages = {71--82}, + Title = {Structure and harmonic vibrational frequencies of cyclopentadiene in the lowest singlet states}, + Url = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Volume = {303}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0166128094801754}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0166-1280(94)80175-4}} + +@article{Sab90, + Author = {A. Sablji{\'c} and R. McDiarmid}, + Date-Added = {2017-01-08 20:22:33 +0000}, + Date-Modified = {2018-01-15 18:52:09 +0000}, + Doi = {10.1063/1.458770}, + Eprint = {http://dx.doi.org/10.1063/1.458770}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {3850--3855}, + Title = {Analysis of the Absorption Spectrum of the $NV_1$ Transition of Cyclopentadiene}, + Url = {http://dx.doi.org/10.1063/1.458770}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458770}} + +@article{Job69, + Abstract = {The polarizations of representative bands in the 1A2-1A1 systems of H2CO, D2CO, and HDCO are determined by analysis of rotational fine structure of the absorption spectra. In addition to bands of types A, B, and C, there are observed Coriolis couplings about inertial axes a, b, and c. From these identifications the six excited-state fundamental vibrational frequencies are found and confirmed for each molecule: All except the Cî—¸H stretching frequencies are reduced by at least 25% on electronic excitation. Overtones of the out-of-plane bending mode are discussed in detail. The upper state geometrical parameters obtained from the rotational fine structure are r0(CH) = 1.092 {\AA}, r0(CO) = 1.321 {\AA}, ∠HCH = 121.5$\,^{\circ}$ and an out-of-plane angle of 20.5$\,^{\circ}$.}, + Author = {V.A. Job and V. Sethuraman and K.K. Innes}, + Date-Added = {2017-01-07 10:32:42 +0000}, + Date-Modified = {2017-04-26 13:24:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {365--426}, + Title = {The 3500 {\AA} $^1$A$_2$ - X̃$^1$A$_1$ Transition of Formaldehyde-h$_2$, d$_2$, and hd: Vibrational and Rotational Analyses}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Volume = {30}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269902744}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90274-4}} + +@article{Bro85, + Abstract = {The microwave spectra of the four major isotopic species of the unstable molecule selenoformaldehyde have been assigned. The limited number of isotopic variants yields the following structure: r(Cî—»Se) = 175.9 pm, ∠(HCH) = 120.4$\,^{\circ}$ and r(Cî—¸H) assumed to be 109 pm. The dipole moment is 1.41 $\pm$ 0.01 D.}, + Author = {R.D. Brown and P.D. Godfrey and D. McNaughton}, + Date-Added = {2017-01-07 09:38:36 +0000}, + Date-Modified = {2017-01-07 09:38:48 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1}, + Pages = {29--30}, + Title = {The microwave spectrum of selenoformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Volume = {118}, + Year = {1985}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261485852593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(85)85259-3}} + +@article{Dun88, + Abstract = {Pyrolysis jet spectroscopy, in which precursor species are heated to pyrolysis temperatures just prior to expansion from the nozzle of a supersonic free jet, is demonstrated to be a viable technique for the production and characterization of rotationally cold transient molecules and free radicals.}, + Author = {James R. Dunlop and Jerzy Karolczak and Dennis J. Clouthier}, + Date-Added = {2017-01-06 17:30:17 +0000}, + Date-Modified = {2017-01-06 17:30:32 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {362--368}, + Title = {Pyrolysis jet spectroscopy}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Volume = {151}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488851509}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)85150-9}} + +@article{Jud84, + Author = {Judge, R. H. and Moule, D. C.}, + Date-Added = {2017-01-06 17:27:57 +0000}, + Date-Modified = {2017-04-26 13:40:07 +0000}, + Doi = {10.1021/ja00331a004}, + Eprint = {http://dx.doi.org/10.1021/ja00331a004}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {5406-5407}, + Title = {Detection of ${a}^3$A$_2$(n,$\pi^*$) Selenoformaldehyde by Flash Pyrolysis}, + Url = {http://dx.doi.org/10.1021/ja00331a004}, + Volume = {106}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00331a004}} + +@article{Kni86, + Abstract = {The torsional data for \{CF3NO\} have been rein vest igated. A model with a single degree of freedom and three adjustable parameters is sufficient to fit data to v = 8 in the electronic ground state. For \{CF3NO\} we obtain Fo = 1.9822(42) cm--1, \{V3\} = 238.4(1.6) cm--1 and \{V6\} = --5.8(1.6) cm--1 or Fo = 1.9894(66) cm--1,F3= --0.194(55) cm--1 and \{V3\} = 239.3(1.9) cm--1. A similar treatment for \{CF3CHO\} gives Fo = 1.97(14) cm--1, \{V3\} = 305(25) cm--1 and \{V6\} = --8.7(1.2) cm--1. A need for a re-examination of the torsional fundamental is indicated for CF3CHO. These studies support the general conclusion that for a heavy internal top the internal rotation constant, Fo, required to fit a range of torsional splittings is different from that calculated from structural considerations alone. The difference indicates a large change in F with torsional averaging. }, + Author = {David W. Knight and A.Peter Cox}, + Date-Added = {2017-01-06 11:32:59 +0000}, + Date-Modified = {2017-09-15 16:52:23 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {2}, + Pages = {103--107}, + Title = {Combined Microwave-Optical Barrier Determination for Molecules with a Heavy Symmetric Internal Top: CF$_3$NO and CF$_3$CHO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Volume = {132}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261486800884}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(86)80088-4}} + +@article{Dye88, + Abstract = {The LIF excitation spectrum of jet-cooled CFNO in the visible has been reinterpreted and the torsional structure has been analysed in detail yielding a barrier to internal rotation of 601.5 cm. The predissociation dynamics of jet-cooled CFNO([double prime]) have been re-examined using single vibranic level excitation with a pulsed dye laser and fluorescence decay measurements. Quantum beats and biexponential fluorescence decay behaviour indicate that all levels of the S(n{,}*) state are coupled to levels of the T state. The NO photofragment yield spectrum indicates that vibrations with CNO bending character act as promoting modes for the radiationless transition out of S. Rotational distributions of the nascent NO photoproduct have been characterised in detail and are found to deviate little from statistical distributions{,} but the / spin-orbit branching ratio is very non-statistical{,} favouring the lower [capital Pi] state of NO. The threshold for the dissociation of CFNO() and the electronic origin of the a[dagger]? transition (T) have been redetermined and are found to coincide (= 13 980 +/- 60 cm{,} T= 13 929.7 cm). Intersystem crossing and the T state are found to be important in the predissociation dynamics of all but the lowest -state levels.}, + Author = {Dyet, Julie A. and McCoustra, Martin R. S. and Pfab, Josef}, + Date-Added = {2017-01-06 10:37:07 +0000}, + Date-Modified = {2017-09-15 16:53:45 +0000}, + Doi = {10.1039/F29888400463}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {463--482}, + Publisher = {The Royal Society of Chemistry}, + Title = {The spectroscopy{,} Photophysics and Photodissociation Dynamics of Jet-Cooled CF$_3$NO$[\tilde{A}(n{,}\pi^\star)]$}, + Url = {http://dx.doi.org/10.1039/F29888400463}, + Volume = {84}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29888400463}} + +@article{McC90, + Abstract = {Recent work on the electronic spectroscopy of halogen substituted nitrosomethanes in the visible spectral region is reviewed with particular reference to laser-induced fluorescence and photofragment yield spectra in supersonic free-jet expansions. The A(n, Ï€*)-X electronic spectra in the 650--720 nm region are dominated by progressions in low frequency torsional modes, that reflect eclipsed to staggered dihedral conformational changes upon electronic excitation. The observed torsional progressions can be understood well on the basis of spectral simulations that utilize a simple one-dimensional Hamiltonian for the hindered internal rotation. The relevance of these laser spectroscopic studies for current work on the state-selected photophysics and photodissociation dynamics of the title compounds is highlighted.}, + Author = {M.R.S. McCoustra and J. Pfab}, + Date-Added = {2017-01-06 10:19:44 +0000}, + Date-Modified = {2019-07-15 14:11:31 +0200}, + Doi = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {6}, + Pages = {937--955}, + Title = {Free-jet studies of the visible spectroscopy of some perhalonitrosomethanes}, + Url = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Volume = {46}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/058485399080011M}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(90)80011-M}} + +@article{Gor79b, + Author = {Robert D. Gordon and Paula Luck}, + Date-Added = {2017-01-06 09:43:06 +0000}, + Date-Modified = {2017-05-10 17:43:54 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {480--483}, + Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Volume = {65}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}} + +@article{Yac11, + Author = {Andrey Yachmenev and Sergei N. Yurchenko and Tristan Ribeyre and Walter Thiel}, + Date-Added = {2017-01-05 21:50:16 +0000}, + Date-Modified = {2017-01-05 21:50:26 +0000}, + Doi = {10.1063/1.3624570}, + Eprint = {http://dx.doi.org/10.1063/1.3624570}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {074302}, + Title = {High-level ab initio potential energy surfaces and vibrational energies of H2CS}, + Url = {http://dx.doi.org/10.1063/1.3624570}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3624570}} + +@article{Jud79, + Abstract = {The {\~A}1A2-X̃1A1 electronic absorption spectra of CH2S and CD2S have been photographed under high resolution. Selected bands have been rotationally analyzed by least squares line fitting and by band contour methods. Improved rotational constants have been obtained for the ground states of CH2S and CD2S by use of combination differences. Bands of all three polarizations appear in the electronic spectrum. The type A origin band is magnetic dipole allowed, whereas the 401 band is type B. Perturbations are identified in the 000 and 301403 bands of CH2S. The rotational constant A in the upper state decreases rapidly, in accordance with theoretical calculations, as successive quanta of the inversion mode ν′4 are excited. The planar inertial defect has a small positive value in the zero level of the upper state although the molecule is slightly nonplanar; the r8 geometry is r(CH) = 1.082 {\AA}, r(CS) = 1.701 {\AA}, angle HCH = 120$\,^{\circ}$, and the out-of-plane angle is approximately 10$\,^{\circ}$.}, + Author = {R.H. Judge and G.W. King}, + Date-Added = {2017-01-05 21:28:07 +0000}, + Date-Modified = {2017-01-05 21:28:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {51--88}, + Title = {Thioformaldehyde}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Volume = {78}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285279900353}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(79)90035-3}} + +@article{Clo90, + Abstract = {High-resolution laser fluorescence excitation spectra of vibronic bands in the {\~A}1A2-X̃1A1 system of H2C78Se, H2C80Se, and D2C80Se have been observed with Doppler-limited resolution. Three bands have been analyzed, yielding upper state molecular constants and improved ground state constants. The electronic transition is shown to be singlet-singlet in nature and the band polarizations are consistent with previous vibronic assignments. Erratic perturbations are observed in all three bands. The derived excited state r0 structure is similar to that of H2CS, suggesting that selenoformaldehyde adopts a near-planar equilibrium structure in the excited state.}, + Author = {Dennis J Clouthier and R.H Judge and D.C Moule}, + Date-Added = {2017-01-05 21:18:50 +0000}, + Date-Modified = {2017-06-02 12:37:02 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {2}, + Pages = {175--203}, + Title = {Selenoformaldehyde: Rotational Analysis of the {\~A}$^1A_2$-X̃$^1A_1$ 735 nm Band System of H$_2$C$^{78}$Se, H$_2$C$^{80}$Se, and D$_2$C$^{78}$Se from High-Resolution Laser Fluorescence Excitation Spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Volume = {141}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090157L}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90157-L}} + +@article{Jud88, + Author = {R. H. Judge and D. J. Clouthier and D. C. Moule}, + Date-Added = {2017-01-05 21:14:01 +0000}, + Date-Modified = {2017-06-04 18:12:09 +0000}, + Doi = {10.1063/1.455128}, + Eprint = {http://dx.doi.org/10.1063/1.455128}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1807--1812}, + Title = {The Laser Excitation Spectrum of CH$_2$Se and CD$_2$Se in the Near Infrared}, + Url = {http://dx.doi.org/10.1063/1.455128}, + Volume = {89}, + Year = {1988}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.455128}} + +@article{Clo87, + Abstract = {The excitation spectra of CH2Se were recorded over the 695--750 nm region with an excimer pumped dye laser system (4 mJ/pulse). The selenoformaldehyde was found to be thermally unstable in the gas phase at low pressures and was observed by the combined techniques of flash pyrolysis and laser-induced fluorescence, LIF. While the majority of bands were found to be in excellent agreement (position, intensity, band contour) with bands of the a3A2 ↠X1A1 transition observed earlier in absorption, a group of new bands was detected which had a different photophysical behavior. These were assigned to the A1A2 ↠X1A1 spin-allowed transition. The origin of this S1 ↠S0 system at 13635 cm-- was a type-a (Z polarized) magnetic dipole band. The singlet---triplet interval was found to be 1466 cm--1.}, + Author = {Dennis J. Clouthier and R.H. Judge and D.C. Moule}, + Date-Added = {2017-01-05 21:06:30 +0000}, + Date-Modified = {2017-04-26 13:38:34 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {3}, + Pages = {417--422}, + Title = {The Laser Excitation Spectrum of Selenoformaldehyde: Vibrational Analyses of the A$^1$A$_2$ $\leftarrow$ X$^1$A$_1$ and a$^3$A$_2$ $\leftarrow$ X$^1$A$_1$ Electronic Transitions}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Volume = {114}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010487850553}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(87)85055-3}} + +@article{Bol83, + Author = {M. Y. Boluk and D. C. Moule and D. J. Clouthier}, + Date-Added = {2017-01-05 21:00:04 +0000}, + Date-Modified = {2017-05-27 16:38:00 +0000}, + Doi = {10.1139/v83-298}, + Eprint = {http://dx.doi.org/10.1139/v83-298}, + Journal = {Can. J. Chem.}, + Number = {8}, + Pages = {1743--1748}, + Title = {Selenoketone Spectroscopy: Vibronic Analysis of the and $n \rightarrow \pi^\star$ Electronic Transitions in F$_2$CSe}, + Url = {http://dx.doi.org/10.1139/v83-298}, + Volume = {61}, + Year = {1983}, + Bdsk-Url-1 = {http://dx.doi.org/10.1139/v83-298}} + +@article{Sub74, + Abstract = {The visible absorption spectrum of thiocarbonyl chlorofluoride, ClFCS, in the region 5000 to 3000 {\AA} has been observed under conditions of high resolution in the vapor phase and has been assigned to the {\~A}1A″(nπ∗) ↠X̃1A′ and {\~a}8A″(n, π∗) ↠X̃1A′ electronic transitions. All six fundamental modes have been assigned for both the upper and lower singlet electronic states. From the observed splittings of the even-odd quanta of ν6′ in the spectrum the barrier to inversion in the {\~A}1A″ state has been evaluated to be 1556.0 $\pm$ 45 cm--1. }, + Author = {C.R. Subramaniam and D.C. Moule}, + Date-Added = {2017-01-05 16:09:31 +0000}, + Date-Modified = {2017-06-22 12:03:15 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {443--454}, + Title = {Analysis of the $\tilde{A}^1A" \leftarrow \tilde{X}^1A'$ Electronic Transition in Thiocarbonyl Chlorofluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Volume = {53}, + Year = {1974}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285274900812}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(74)90081-2}} + +@article{Mou71, + Author = {D. C. Moule and P. D. Foo}, + Date-Added = {2017-01-05 12:12:48 +0000}, + Date-Modified = {2017-05-27 16:30:16 +0000}, + Doi = {10.1063/1.1676214}, + Eprint = {http://dx.doi.org/10.1063/1.1676214}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1262--1268}, + Title = {Analysis of the 2973 {\AA} Absorption System of Phosgene}, + Url = {http://dx.doi.org/10.1063/1.1676214}, + Volume = {55}, + Year = {1971}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1676214}} + +@article{Jon69, + Abstract = {Double-minimum potential functions have been determined whose vibrational energy levels agree with those observed for the out-of-plane bending potentials of the 1A2 and 3A2 states of H2CO and D2CO. In the determination of the effective structure for each of these electronic states all geometrical parameters except the out-of-plane bending angle θ were assumed to be rigid during the bending vibration. A probability distribution of θ for each level was obtained from the vibrational wave functions. Effective values of the rigid geometrical parameters were determined by adjusting their values until the rotational constants calculated as expectation values of the reciprocals of inertia agreed with the experimentally known rotational constants. The bond lengths were assumed to be the same for H2CO and D2CO. Thus an effective geometrical structure was determined for each electronic state and a corresponding set of rotational constants was calculated for each vibrational level of the bending potential. For the 1A2 state of H2CO the effective structure is s(Cî—¸H) = 1.095{\AA}, r(Cî—¸O) = 1.325{\AA}, and 2β (HCH) = 118$\,^{\circ}$. The bending angle g is specified by a distribution function for each level.}, + Author = {V.T Jones and J.B Coon}, + Date-Added = {2017-01-05 10:03:19 +0000}, + Date-Modified = {2017-04-26 13:31:31 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--154}, + Title = {Rotational Constants and Geometrical Structure of the $^1A_2$ and $^3A_2$ States of H$_2$CO and D$_2$CO}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Volume = {31}, + Year = {1969}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285269903476}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(69)90347-6}} + +@article{Mou70, + Abstract = {Bands of the 1A2 ↠1A1 system of F2CS have been photographed in absorption under conditions of moderately high resolution and at --77$\,^{\circ}$C under low resolution. The spectra have been analyzed in terms of ν1′, ν2′, ν3′, ν4′, and ν4″. A barrier height of 3100--3400 cm--1 and a nonplanar equilibrium angle of 30.5--34.1$\,^{\circ}$ is calculated for the 1A2 state.}, + Author = {D.C Moule and A.K Mehra}, + Date-Added = {2017-01-05 09:55:24 +0000}, + Date-Modified = {2017-05-27 16:42:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {137--148}, + Title = {The $^1A_2 - ^1A_1$ Transition in Thiocarbonyl Difluoride at 23477.1 cm$^{--1}$}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Volume = {35}, + Year = {1970}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285270901712}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(70)90171-2}} + +@article{Hua14, + Abstract = {Abstract The equilibrium geometries, vibrational frequencies and normal modes of \{F2CS\} and F2CS+ X ∼ 2 B 2 , A ∼ 2 B 1 , and B ∼ 2 A 1 states were obtained by utilizing both density functional and coupled-cluster (CC2) theories. Franck--Condon factors were calculated by using the harmonic-oscillator model taking into account the Duschinsky effect, based on which photoelectron spectra were simulated. The adiabatic ionization energies were computed by the CCSD(T) method extrapolated to the complete basis set limit. The computed equilibrium structures and vibrational frequencies are generally in agreement with the experiment, except in few cases. The \{B3LYP\} and \{CC2\} approaches perform equally well in the computations of F2CS. The simulated photoelectron spectra of \{F2CS\} are also in accord with the experiment, indicating that the calculated structures are reliable. The computed adiabatic ionization energies are in agreement with the experiment within 0.01, 0.02, and 0.06 eV for the three ionic states, respectively. }, + Author = {Cyong-Huei Huang and Chiing-Chang Chen and Yu-Kuei Chen and Shih-Chieh Tsai and Jia-Lin Chang}, + Date-Added = {2017-01-05 09:46:00 +0000}, + Date-Modified = {2017-01-05 09:46:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Thiocarbonyl fluoride}, + Pages = {99--105}, + Title = {A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Volume = {440}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010414001761}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2014.06.012}} + +@article{Din99, + Abstract = {High-resolution cavity ring-down spectroscopy has been used to record three vibronic bands of the AA[double prime]-[X with combining tilde]A[prime or minute] ([small pi]*a[dagger]?n) transition of room-temperature formyl chloride (HClCO). These three bands (6{,} 56 and 256) are all vibronically induced through the activity of the out-of-plane inversion vibration [small nu]{,} and are found to obey type- selection rules. Rotational constants have been derived from the analysis of these bands and used to give information on the geometrical structure of the excited state. The properties of the Astate are found to be intermediate between those of the corresponding states of formaldehyde and formyl fluoride.}, + Author = {Ding, Hongbin and J. Orr-Ewing, Andrew and N. Dixon, Richard}, + Date-Added = {2017-01-03 16:43:27 +0000}, + Date-Modified = {2017-05-27 16:34:30 +0000}, + Doi = {10.1039/A904907J}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4181--4185}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rotational Structure in the $\tilde{A}^1A" - \tilde{X}^1A'$ Spectrum of Formyl Chloride}, + Url = {http://dx.doi.org/10.1039/A904907J}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A904907J}} + +@article{Cra97, + Abstract = {TheS1fluorescence excitation spectrum of jet-cooled formyl fluoride, HFCO and DFCO, was recorded from 37500 to 40250 cm--1at 0.20 cm--1resolution. Vibrational bands were assigned primarily to progressions in the Franck--Condon active modes ν2, ν5, and ν6. Tunneling splittings were observed in the ν6progression and fit to a model double-well potential Hamiltonian. Vibrational energies were fit to a Dunham expansion modified to account for the inversion doubling in the ν6progression. Best fit spectroscopic constants are reported including harmonic frequencies and anharmonic constants.S0→ S1Franck--Condon factors were calculated with the Duschinsky rotation included and support the vibrational assignment. TheS1geometry and vibrational potential inferred from the present analysis are compared toab initioresults.}, + Author = {Jason C. Crane and Hakhyun Nam and Harry P. Beal and Horst Clauberg and Young S. Choi and C.Bradley Moore and John F. Stanton}, + Date-Added = {2017-01-03 16:37:35 +0000}, + Date-Modified = {2017-05-27 16:20:44 +0000}, + Doi = {http://dx.doi.org/10.1006/jmsp.1996.7160}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {56--66}, + Title = {Vibrational Assignment of the $S_1$ Fluorescence Excitation Spectrum of Formyl Fluoride}, + Url = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Volume = {181}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002228529697160X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1006/jmsp.1996.7160}} + +@article{God99, + Abstract = {The inversion potentials of R2CO (R=H, F, Cl) molecules in the lowest excited electronic states were determined from experimental data using various model potential functions and approximations for the kinetic energy operator of inversion motion. The estimates of the heights of the barriers to inversion and the equilibrium values of the inversion coordinate for the H2CO molecule in the S1 and T1 states are fairly stable. The results for the F2CO and Cl2CO molecules are strongly dependent on the approximation used; for these molecules, the most reliable parameters of the potential functions were chosen. The problem of qualitative characteristics of the shape of inversion potentials is discussed using the results ofab initio quantum-chemical calculations of the molecules under study.}, + Author = {Godunov, I. A. and Abramenkov, A. V. and Bataev, V. A. and Pupyshev, V. I.}, + Date-Added = {2017-01-03 14:26:38 +0000}, + Date-Modified = {2017-08-16 14:31:38 +0000}, + Doi = {10.1007/BF02496238}, + Issn = {1573-9171}, + Journal = {Russ. Chem. Bull.}, + Number = {4}, + Pages = {640--646}, + Title = {Potential Functions of Inversion of R$_2$CO (R=H, F, Cl) Molecules in the Lowest Excited Electronic States}, + Url = {http://dx.doi.org/10.1007/BF02496238}, + Volume = {48}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF02496238}} + +@article{Bok09, + Author = {Bokarev, Sergey I. and Dolgov, Evgeny K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2017-01-03 11:52:17 +0000}, + Date-Modified = {2017-08-16 14:31:17 +0000}, + Doi = {10.1002/qua.21838}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, formaldehyde, correlation methods, barrier to inversion}, + Number = {3}, + Pages = {569--585}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Molecular Parameters of Tetraatomic Carbonyls X$_2$CO and XYCO (X, Y = H, F, Cl) in the Ground and Lowest Excited Electronic States, Part 1: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.21838}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.21838}} + +@article{Jen82b, + Abstract = {The semirigid invertor Hamiltonian and computer program that we developed [see Jensen and Bunker, J. Mol. Spectrosc. in press] is used to calculate the rotation and out-of-plane bending energy levels of thioformaldehyde (H2CS) in the {\~A}1A2 and {\~a}3A2 electronic states. By fitting to the experimental data it is found that the equilibrium structure of the {\~A}1A2 state is planar and that the {\~a}3A2 state has a barrier to planarity of only 7 cm--1. This is markedly different from the situation in formaldehyde, which has a much higher barrier in both of the corresponding electronic states. However, in both molecules the triplet state has the higher barrier.}, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2017-01-03 11:48:33 +0000}, + Date-Modified = {2017-04-26 13:35:03 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {92--100}, + Title = {The Geometry and the Out-Of-Plane Bending Potential Function of Thioformaldehyde in the {\~A}$^1A_2$ and {\~a}$^3A_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Volume = {95}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90241-7}} + +@article{Mun15, + Author = {Muniz-Miranda, Francesco and Pedone, Alfonso and Battistelli, Giulia and Montalti, Marco and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2017-01-03 10:07:04 +0000}, + Date-Modified = {2017-08-16 14:31:39 +0000}, + Doi = {10.1021/acs.jctc.5b00750}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {5371--5384}, + Title = {Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00750}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00750}} + +@article{Sza96b, + Author = {P{\'e}ter G. Szalay and Attila G. Cs{\'a}sz{\'a}r and L{\'a}szl{\'o} Nemes}, + Date-Added = {2017-01-02 19:20:45 +0000}, + Date-Modified = {2017-04-26 13:28:15 +0000}, + Doi = {10.1063/1.471948}, + Eprint = {http://dx.doi.org/10.1063/1.471948}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1034--1045}, + Title = {Electronic States of Ketene}, + Url = {http://dx.doi.org/10.1063/1.471948}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471948}} + +@article{Xia13, + Author = {Xiao, Hongyan and Maeda, Satoshi and Morokuma, Keiji}, + Date-Added = {2017-01-02 17:44:37 +0000}, + Date-Modified = {2017-03-21 14:00:41 +0000}, + Doi = {10.1021/jp312719a}, + Eprint = {http://dx.doi.org/10.1021/jp312719a}, + Journal = {J. Phys. Chem. A}, + Number = {32}, + Pages = {7001--7008}, + Title = {CASPT2 Study of Photodissociation Pathways of Ketene}, + Url = {http://dx.doi.org/10.1021/jp312719a}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp312719a}} + +@article{Pie01b, + Abstract = {Experiments of molecular beam high resolution electronic spectroscopy were performed on several vibronic bands of the S1â†S0 electronic transition of aniline. Here we report on the properties of the excited states with a vibrational energy up to 1300 cm--1 above the fundamental vibrational level of S1. The spectroscopic parameters of these levels, such as band centers and rotational constants, have been determined with high accuracy from the fit of more than 300 ro-vibronic transitions for each band. Each single ro-vibronic transition was found to be homogeneously broadened by about 18 \{MHz\} and no evidence of spectral perturbation was detected. }, + Author = {Giangaetano Pietraperzia and Maurizio Becucci and Ivan Del Pace and Isabel L{\'o}pez-Toc{\'o}n and Emilio Castellucci}, + Date-Added = {2016-12-29 16:51:52 +0000}, + Date-Modified = {2016-12-29 16:52:10 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3--4}, + Pages = {195--200}, + Title = {Rotationally resolved electronic spectroscopy of aniline excited vibronic levels}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Volume = {335}, + Year = {2001}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401000495}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(01)00049-5}} + +@article{Gor84, + Abstract = {The near u.v. vapour absorption spectra of 2-, 3- and 4-fluoroaniline, 2- and 3-aminopyridine, and their -ND2 derivatives have been measured. Although all these molecules, like aniline, have pyramidal amino groups in their ground states, there is no evidence for non-planarity in the S1 excited states. The observed amino inversion levels of aniline, the fluoroanilines, and probably 2-aminopyridine for which the data are less complete, can be fitted to a zero-barrier potential V = hcν0[12q2 + αq4]. There is evidence that one of the out-of-plane ring bending modes in 2-fluoroaniline decreases in frequency from ca. 440 to less than 50 cm--1 and becomes anharmonic in the excited state.}, + Author = {Robert D. Gordon and David Clark and John Crawley and Ronald Mitchell}, + Date-Added = {2016-12-29 16:35:27 +0000}, + Date-Modified = {2019-07-15 14:11:19 +0200}, + Doi = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}, + Issn = {0584-8539}, + Journal = {Spectrochim. Acta A}, + Number = {7}, + Pages = {657--668}, + Title = {Excited state amino inversion potentials in aniline derivatives: Fluoroanilines and aminopyridines}, + Url = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Volume = {40}, + Year = {1984}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0584853984801208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0584-8539(84)80120-8}} + +@article{Hol83, + Abstract = {Values for the NH2-inversion levels in the {\~A}1B2 State of aniline-NH2 and -ND2 have been improved using new information regarding}, + Author = {J.Michael Hollas and Mark R. Howson and Trevor Ridley and Lauri Halonen}, + Date-Added = {2016-12-29 16:34:22 +0000}, + Date-Modified = {2016-12-29 16:34:33 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {611--614}, + Title = {The NH2-inversion potential function in the {\~A}1b2 electronic state of aniline: Evidence for planarity}, + Url = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Volume = {98}, + Year = {1983}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926148380253X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(83)80253-X}} + +@article{Lop00, + Abstract = {An effective one-dimensional Hamiltonian has been determined for the \{NH2\} inversion motion in aniline. The anharmonic potential is represented by a quartic polynomial, fitted to the experimental vibrational transitions in the electronic states \{S0\} and S1. In the \{S0\} state the barrier height is about 580 cm--1 and the equilibrium angle between the \{NH2\} and the ring planes is 44$\,^{\circ}$, while in the \{S1\} state the potential well is extremely flat without a well-defined equilibrium angle. These results are compared with those obtained by ab initio methods. The long-standing discrepancy between the rotational and vibrational results is partially clarified. }, + Author = {Isabel L{\'o}pez-Toc{\'o}n and Raffaele Guido Della Valle and Maurizio Becucci and Emilio Castellucci and Juan Carlos Otero}, + Date-Added = {2016-12-29 16:29:24 +0000}, + Date-Modified = {2016-12-29 16:29:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--2}, + Pages = {45--53}, + Title = {\{NH2\} inversion potential in the \{S0\} and \{S1\} electronic states of aniline: fit to the (ro-)vibrational data and comparison with ab initio and density functional results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Volume = {327}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261400008575}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(00)00857-5}} + +@article{Bra66, + Abstract = {Vibrational structure associated with the 2940-{\AA} band system of aniline vapor has been analyzed in some detail, and results are included for the --d2, --d5, and --d7 isotopes. It is shown that the ω(NH2) vibration is strongly anharmonic in the ground state, having the small-large alternation of quanta characteristic of a vibration occurring in a double-minimum potential. The data are consistent with an angle of about 46$\,^{\circ}$ between the ring-to-N bond and the NH2 plane in the electronic ground state. The same vibration is not harmonic in the upper electronic state, though its anharmonic character is less strongly marked there than in the ground state. The data for the upper state are compatible with a double-minimum potential having a very small maximum for the all-coplanar configuration, but the evidence is not conclusive. All that can be said definitely is that ∂3V(q)∂q3 ≠ 0 for a considerable range of q to either side of q = 0. The term quasiplanar is proposed to cover this situation, a few other examples of which can be found in the literature. A complete classification of the vibronic sublevels of aniline is accomplished using a group G8 of order eight; but the torsional splittings are not resolved in the electronic spectrum so that the practically useful group is G4, a sub-group of G8 . G4 is isomorphous with the point group C2v. The vibronic selection rules are discussed.}, + Author = {John C.D. Brand and Denis R. Williams and Thomas J. Cook}, + Date-Added = {2016-12-29 16:24:56 +0000}, + Date-Modified = {2016-12-29 16:25:08 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {4}, + Pages = {359--380}, + Title = {Vibrational analysis of the first ultraviolet band system of aniline}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Volume = {20}, + Year = {1966}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266900087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(66)90008-7}} + +@article{Mik80, + Abstract = {The fluorescence excitation spectrum of the first singlet transition of aniline in a supersonic free jet has been measured. Vibronic transitions involving the inversion vibration of the NH2 group in the excited state have been observed. The double minimum potential function in the excited state has been determined from the observed vibrational levels.}, + Author = {Naohiko Mikami and Atsunari Hiraya and Ichiro Fujiwara and Mitsuo Ito}, + Date-Added = {2016-12-29 16:23:39 +0000}, + Date-Modified = {2016-12-29 16:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {531--535}, + Title = {The fluorescence excitation spectrum of aniline in a supersonic free jet: Double minimum potential for the inversion vibration in the excited state}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Volume = {74}, + Year = {1980}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261480852687}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(80)85268-7}} + +@article{Dix85, + Author = {Dixon, R. N. and Johnson, P.}, + Date-Added = {2016-12-29 11:25:07 +0000}, + Date-Modified = {2017-06-02 12:39:15 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {174--184}, + Title = {A Rotational Analysis of the $\tilde{A}^1A"-\tilde{X}^1A'$ Electronic Origin Band of NCNO near 882 nm}, + Volume = {114}, + Year = {1985}} + +@article{Dye87b, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pjab}, + Date-Added = {2016-12-28 13:03:07 +0000}, + Date-Modified = {2017-05-03 04:58:19 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {398--398}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Volume = {137}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487809089}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)80908-9}} + +@article{Dye87, + Abstract = {The electronic origin of the {\~A} A″ ↠X̃ A′ transition of trifluoronitrosomethane (CF3NO) has been reassigned to the very weak feature near 717.9 nm in the fluorescence excitation spectrum of the jet-cooled molecule. The prominent torsional progression has been reinpreted and the height of the threefold torsional barier in the {\~A}( n,Ï€* ) state has been revised to 601.5 $\pm$ 10 cm--1.}, + Author = {J.A. Dyet and M.R.S. McCoustra and J. Pfab}, + Date-Added = {2016-12-28 12:00:14 +0000}, + Date-Modified = {2017-05-03 04:58:24 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {534--538}, + Title = {The Visible Spectrum of Jet-Cooled CF$_3$NO}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Volume = {135}, + Year = {1987}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261487852065}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(87)85206-5}} + +@article{Gor76, + Author = {Gordon, R. D. and Dass, S. C. and Robins, J. R. and Shurvell, H. F. and Whitlock, R. F.}, + Date-Added = {2016-12-28 11:53:59 +0000}, + Date-Modified = {2017-05-10 17:43:25 +0000}, + Journal = {Can. J. Chem.}, + Number = {16}, + Pages = {2658--2668}, + Title = {Conformational Changes Accompanying Electronic Excitation of Trifluoronitrosomethane}, + Volume = {54}, + Year = {1976}} + +@article{Dol04c, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-12-28 11:41:08 +0000}, + Date-Modified = {2017-07-02 15:47:16 +0000}, + Doi = {10.1002/qua.20186}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, + Number = {4}, + Pages = {509--518}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, + Url = {http://dx.doi.org/10.1002/qua.20186}, + Volume = {100}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}} + +@article{Tur78, + Abstract = {The microwave spectra of ten isotopic species of nitrosomethane have been measured enabling structures for CHNO and CDNO to be determined independently. The mean of these structures is found to be : N[double bond{,} length as m-dash]O = 1.211{,} C-N = 1.480{,} C-H(in plane)= 1.094{,} C-H(out-of-plane)= 1.094 A{,} [angle]CNO = 113.2{,} [angle]HCN = 111.0{,} [angle]HCN = 107.2 and [angle]HCH= 109.2[degree]. The methyl group is tilted by 2.5[degree] away from the oxygen atom. The orientation of the dipole moment in nitrosomethane has been determined from isotopic measurements. For CHNO{,} higher order Stark perturbation terms{,} arising through an accidental near degeneracy{,} had to be included to obtain an accurate dipole moment. The components of the dipole moment are; = 2.262{,} = 0.516 and = 2.320 +/- 0.004 D. The orientation of the dipole moment in the related molecule acetaldehyde has been determined from isotopic work and previous Stark effect measurements have been refined to give = 2.537{,} = 1.062 and = 2.750 +/- 0.006 D.{,} splittings in the microwave spectra of CHNO and CDNO have been analysed by both the principal axis method (PAM) and the internal axis method (IAM) for a rigid top-rigid frame model. An attempt to fit the spectrum of CDNO was made using Woods{'} IAM treatment in conjunction with Watson{'}s centrifugal distortion theory. More precise distortion constants were then obtained from the spectra of sym-CHDNO and sym-CHDNO and used to determine a preliminary harmonic force field for nitrosomethane. A few perturbations in the spectra of the symmetric species have been observed due to sym-asym interactions. The structure{,} bonding and vibrational properties of nitrosomethane are discussed.}, + Author = {Turner, Paul H. and Cox, A. Peter}, + Date-Added = {2016-12-27 08:51:28 +0000}, + Date-Modified = {2017-06-03 05:20:26 +0000}, + Doi = {10.1039/F29787400533}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {533--559}, + Publisher = {The Royal Society of Chemistry}, + Title = {Microwave Spectrum{,} Structure{,} Dipole Moment and Centrifugal Distortion of Nitrosomethane. Dipole Moment of Acetaldehyde}, + Url = {http://dx.doi.org/10.1039/F29787400533}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787400533}} + +@article{Jen82, + Abstract = {The formaldehyde molecule (H2CO) is nonplanar in the excited {\~A}1A2 and {\~a}3A2 electronic states. We have developed the ``semirigid invertor'' Hamiltonian to calculate the rotation-inversion energy levels of such a molecule, and used least-squares fitting to determine the inversion potential function and geometrical parameters from the data for \{H2CO\} and \{D2CO\} in both these states. In the model the bond lengths and \{HCH\} angle are allowed to vary as the molecule inverts and this semirigid flexibility improves the fit. We confirm previous experimental findings that the barrier to inversion in the triplet state is more than twice that of the singlet state; these results do not accord with ab initio calculations. }, + Author = {Per Jensen and P.R Bunker}, + Date-Added = {2016-12-27 06:46:20 +0000}, + Date-Modified = {2017-04-26 13:25:45 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {114--125}, + Title = {The Geometry and the Inversion Potential Function of Formaldehyde in the {\~A}$^1$ A$_2$ and {\~a}$^3$ A$_2$ Electronic States}, + Url = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Volume = {94}, + Year = {1982}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285282902983}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(82)90298-3}} + +@article{Gad12, + Author = {Gadaczek, Immanuel and Krause, Katharina and Hintze, Kim Julia and Bredow, Thomas}, + Date-Added = {2016-12-25 09:39:50 +0000}, + Date-Modified = {2016-12-26 10:00:25 +0000}, + Doi = {10.1021/ct200867n}, + Eprint = {http://dx.doi.org/10.1021/ct200867n}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {986--996}, + Title = {Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples}, + Url = {http://dx.doi.org/10.1021/ct200867n}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct200867n}} + +@article{Cle16, + Author = {Deidre M. Cleland and Manolo C. Per}, + Date-Added = {2016-12-25 09:38:33 +0000}, + Date-Modified = {2017-04-26 13:08:53 +0000}, + Doi = {10.1063/1.4944826}, + Eprint = {http://aip.scitation.org/doi/pdf/10.1063/1.4944826}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {124108}, + Title = {Performance of Quantum Monte Carlo for Calculating Molecular Bond Lengths}, + Url = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4944826}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4944826}} + +@article{Zha15b, + Abstract = {The energy gradient for electronic excited states is of immense interest not only for spectroscopy but also for the theoretical study of photochemical reactions. We present the analytic excited state energy gradient of the particle-particle random phase approximation (pp-RPA). The analytic gradient formula is developed from an approach similar to that of time-dependent density-functional theory (TDDFT). The formula is verified for both the Hartree-Fock and (Generalized) Kohn-Sham reference states via comparison with finite difference results. The excited state potential energy surfaces and optimized geometries of some small molecules are investigated{,} yielding results of similar or better quality compared to adiabatic TDDFT. The singlet-to-triplet instability in TDDFT resulting in underestimated energies of the lowest triplet states is eliminated by pp-RPA. Charge transfer excitations and double excitations{,} which are challenging for most adiabatic TDDFT methods{,} can be reasonably well captured by pp-RPA. Within this framework{,} ground state potential energy surfaces of stretched single bonds can also be described well.}, + Author = {Zhang, Du and Peng, Degao and Zhang, Peng and Yang, Weitao}, + Date-Added = {2016-12-25 09:21:01 +0000}, + Date-Modified = {2017-04-26 13:07:28 +0000}, + Doi = {10.1039/C4CP04109G}, + Issue = {2}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1025-1038}, + Publisher = {The Royal Society of Chemistry}, + Title = {Analytic Gradients{,} Geometry Optimization and Excited State Potential Energy Surfaces From the Particle-Particle Random Phase Approximation}, + Url = {http://dx.doi.org/10.1039/C4CP04109G}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04109G}} + +@incollection{Hat05c, + Author = {Christof H\"attig}, + Booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)}, + Date-Added = {2016-12-22 15:56:38 +0000}, + Date-Modified = {2020-03-09 13:18:47 +0100}, + Doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}, + Editor = {H.J. \AA\ Jensen}, + Issn = {0065-3276}, + Pages = {37--60}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry}, + Title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Volume = {50}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}} + +@article{Tun16, + Author = {Tuna, Deniz and Lu, You and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2016-12-22 15:53:22 +0000}, + Date-Modified = {2016-12-26 10:00:39 +0000}, + Doi = {10.1021/acs.jctc.6b00403}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4400--4422}, + Title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00403}, + Volume = {12}, + Year = {2016}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00403}} + +@article{Dun91, + Author = {Dunlop, James R. and Karolczak, Jerzy and Clouthier, Dennis J. and Ross, Stephen C.}, + Date-Added = {2016-12-22 14:44:00 +0000}, + Date-Modified = {2017-04-26 13:32:20 +0000}, + Doi = {10.1021/j100161a020}, + Eprint = {http://dx.doi.org/10.1021/j100161a020}, + Journal = {J. Phys. Chem.}, + Number = {8}, + Pages = {3045--3062}, + Title = {Pyrolysis Jet Spectroscopy: The $S_1-S_0$ Band System of Thioformaldehyde and the Excited-State Bending Potential}, + Url = {http://dx.doi.org/10.1021/j100161a020}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100161a020}} + +@misc{Fri09a, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and O. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox}, + Date-Added = {2016-12-07 13:14:51 +0000}, + Date-Modified = {2016-12-07 13:14:51 +0000}, + Note = {\uppercase{G}aussian Inc. Wallingford CT}, + Title = {Gaussian~09 \uppercase{R}evision {D}.01}, + Year = 2009} + +@article{Lau16, + Abstract = {This works constitutes an ab initio investigation of a recently disclosed class of fluorophores, BASHY (Santos et al. in Chem Eur J 22:1631--1637, 2016). We use state-of-the-art approaches including an electronic structure method partially accounting for the contributions of double excitations and a solvent model dependent of the change of dipole moment between the states, to provide accurate estimates of all key optical signatures, including 0--0 energies and, for a prototype structure, the topology of the absorption and emission bands. Besides comparing the pros and cons of several theoretical models and showing that theory adequately reproduces the experimental trends, our calculations demonstrate that despite significant displacement of the electron density from the ground- to the excited-state, typical of charge-transfer states, a cyanine-like character partly pertains in the transition of BASHY. We also rationalize why the most planar structure has one of the smallest quantum yields of emission.}, + Author = {Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:07:52 +0000}, + Date-Modified = {2016-12-06 14:07:59 +0000}, + Doi = {10.1007/s00214-016-1930-9}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {7}, + Pages = {173}, + Title = {Theoretical spectroscopy of BASHY dyes}, + Url = {http://dx.doi.org/10.1007/s00214-016-1930-9}, + Volume = {135}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-016-1930-9}} + +@article{Fih16, + Abstract = {We investigate with a hybrid SOS-CIS(D)/TD-DFT approach accounting for solvation effects{,} the structural{,} electronic and optical properties of recently-proposed PODIPY dyes. Being more soluble in water than the well-known BODIPYs{,} these new chromogens are particularly appealing{,} but their characterization remains very limited. It turns out that the selected theoretical protocol could reproduce the experimentally reported differences between PODIPY and BODIPY dyes. Based on this{,} we have investigated a large number of new PODIPY dyes and determined their theoretical 0-0 energies.}, + Author = {Fihey, Arnaud and Favennec, Anthony and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2016-12-06 14:05:32 +0000}, + Date-Modified = {2016-12-06 14:05:41 +0000}, + Doi = {10.1039/C5CP05653E}, + Issue = {14}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9358--9366}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools}, + Url = {http://dx.doi.org/10.1039/C5CP05653E}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP05653E}} + +@article{Kom16, + Author = {Komoto, Keenan T. and Kowalczyk, Tim}, + Date-Added = {2016-12-02 14:08:32 +0000}, + Date-Modified = {2016-12-02 14:08:32 +0000}, + Doi = {10.1021/acs.jpca.6b08181}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27677341}, + Number = {41}, + Pages = {8160--8168}, + Title = {How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08181}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08181}} + +@article{Prl16, + Abstract = {meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules{,} which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state computations we unravel the key reasons behind these divergences.}, + Author = {Prlj, Antonio and Fabrizio, Alberto and Corminboeuf, Clemence}, + Date-Added = {2016-12-02 14:05:47 +0000}, + Date-Modified = {2017-02-13 09:21:46 +0000}, + Doi = {10.1039/C6CP06799A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {32668--32672}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rationalizing fluorescence quenching in meso-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C6CP06799A}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP06799A}} + +@misc{zzz-boi-3, + Date-Added = {2016-12-02 10:12:49 +0000}, + Date-Modified = {2017-03-20 12:24:31 +0000}, + Note = {For the emission energy of {\bfseries Ia}, the CC2 transition energy goes from 2.383 eV to 2.366 eV when going from CC2/\emph{aug}-cc-pVDZ to CC2/\emph{aug}-cc-pVTZ whereas for the absorption of {\bfseries II}, one goes from 2.617 eV to 2.597 eV for the same extension of the basis set.}} + +@article{Kes15, + Abstract = {A series of bis-BODIPYs 1-6 bridged via thiophene{,} furan{,} N-alkylcarbazole{,} triphenyl-amine{,} para- and meta-phenylene groups have been synthesized and characterized by various spectroscopic techniques. The change in the spectroscopic properties of bis-BODIPYs upon varying the size of spacers was studied. X-ray crystal structures of three bis-BODIPYs containing triphenylamine{,} para- and meta-phenylene bridges were solved. Intermolecular C(H)[three dots{,} centered][small pi] and [small pi][three dots{,} centered][small pi] stacking interactions were observed in solid state structures of three bis-BODIPYs. The dihedral angles between the spacer unit and two boron-dipyrrin units were lower in all three compounds as compared to their corresponding monomers. This suggests increased interactions between the two boron-dipyrrin units in molecules which are in turn reflected in the anodic shifts in their reduction potentials. DFT studies indicated effective electronic interactions between spacers and two boron dipyrrin units in all the bis-BODIPYs. The calculated HOMO-LUMO gap was found to be lower for bis-BODIPY having bulky carbazole spacers and higher for bis-BODIPY having smaller furan spacers. Changing the spacer size clearly affected the spectroscopic properties of the bis-BODIPYs and red shifted absorption and emission maxima were observed for bis-BODIPYs with furan and thiophene spacers as compared to bis-BODIPYs with phenylene or bulky aromatic spacers.}, + Author = {Kesavan, Praseetha E. and Das, Sudipta and Lone, Mohsin Y. and Jha, Prakash C. and Mori, Shigeki and Gupta, Iti}, + Date-Added = {2016-12-02 09:52:56 +0000}, + Date-Modified = {2016-12-02 09:53:03 +0000}, + Doi = {10.1039/C5DT01925G}, + Issue = {39}, + Journal = {Dalton Trans.}, + Pages = {17209--17221}, + Publisher = {The Royal Society of Chemistry}, + Title = {Bridged bis-BODIPYs: their synthesis{,} structures and properties}, + Url = {http://dx.doi.org/10.1039/C5DT01925G}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5DT01925G}} + +@article{Yu15, + Abstract = {We have synthesized a new family of directly-fused bisBODIPY BBP 1 through a key FeCl3-mediated intramolecular oxidative cyclodehydrogenation reaction and its derivatives 2 and 3 from the Knoevenagel reaction. These dyes display effective expansion of [small pi]-conjugation over the two BODIPYs due to their locked coplanar conformation{,} showing intriguing electrochemical and spectroscopic properties{,} such as intensive absorption/emission bands ranging from 676 to 877 nm and high photostability.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Li, Tingting and Wu, Qinghua and Miao, Wei and Wang, Jun and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2016-12-02 09:51:18 +0000}, + Date-Modified = {2016-12-02 09:51:27 +0000}, + Doi = {10.1039/C5CC07304A}, + Issue = {94}, + Journal = {Chem. Commun.}, + Pages = {16852--16855}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fusion and planarization of bisBODIPY: a new family of photostable near infrared dyes}, + Url = {http://dx.doi.org/10.1039/C5CC07304A}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC07304A}} + +@article{Zin16, + Author = {Zinna, Francesco and Bruhn, Torsten and Guido, Ciro A. and Ahrens, Johannes and Br{\"o}ring, Martin and Di Bari, Lorenzo and Pescitelli, Gennaro}, + Date-Added = {2016-12-02 09:49:54 +0000}, + Date-Modified = {2016-12-02 10:21:20 +0000}, + Doi = {10.1002/chem.201602684}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {atropisomeric biaryls, boron dipyrrin, chiroptical spectroscopy, luminescence, density functional calculations}, + Number = {45}, + Pages = {16089--16098}, + Title = {Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study}, + Url = {http://dx.doi.org/10.1002/chem.201602684}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201602684}} + +@article{Sta16, + Author = {Stachelek, Patrycja and Harriman, Anthony}, + Date-Added = {2016-12-02 09:49:33 +0000}, + Date-Modified = {2016-12-02 09:49:33 +0000}, + Doi = {10.1021/acs.jpca.6b08284}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 27661763}, + Number = {41}, + Pages = {8104-8113}, + Title = {Electronic Communication in Closely Connected BODIPY-Based Bichromophores}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b08284}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b08284}} + +@article{Pat16, + Author = {Patalag, Lukas J. and Jones, Peter G. and Werz, Daniel B.}, + Date-Added = {2016-12-01 19:35:26 +0000}, + Date-Modified = {2016-12-01 19:35:32 +0000}, + Doi = {10.1002/anie.201606883}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY, dyes, fluorophores, luminescence, near-infrared}, + Number = {42}, + Pages = {13340--13344}, + Title = {BOIMPYs: Rapid Access to a Family of Red-Emissive Fluorophores and NIR Dyes}, + Url = {http://dx.doi.org/10.1002/anie.201606883}, + Volume = {55}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201606883}} + +@misc{zzz-wb97-2, + Date-Added = {2016-12-01 19:32:38 +0000}, + Date-Modified = {2016-12-01 19:32:38 +0000}, + Note = {Here, the selected solvents are: aectonitrile(ACN), benzene (Benz), chloroform (CHL), cyclohexane (CH), diethyleteher (DEE), dimethylsulfoxide (DMSO), ethanol (EtOH), heptane (Hept), hexane (Hex), methanol (MeOH), tetracholoroethane (TCE) and toluene (Tol)}} + +@article{Lee16, + Author = {Lee, Boran and Park, Byung Gyu and Cho, Wansang and Lee, Ho Yong and Olasz, Andr{\'a}s and Chen, Chun-Hsing and Park, Seung Bum and Lee, Dongwhan}, + Date-Added = {2016-12-01 19:32:11 +0000}, + Date-Modified = {2016-12-01 19:32:18 +0000}, + Doi = {10.1002/chem.201603837}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chelates, conjugation, fluorescent probes, imaging agents}, + Number = {48}, + Pages = {17321--17328}, + Title = {BOIMPY: Fluorescent Boron Complexes with Tunable and Environment-Responsive Light-Emitting Properties}, + Url = {http://dx.doi.org/10.1002/chem.201603837}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201603837}} + +@article{Zal16, + Author = {Zale{\'s}ny, Robert and Murugan, N. Arul and Tian, Guangjun and Medved', Miroslav and {\AA}gren, Hans}, + Date-Added = {2016-12-01 19:30:04 +0000}, + Date-Modified = {2019-06-22 11:37:34 +0200}, + Doi = {10.1021/acs.jpcb.5b09726}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Journal = {J. Phys. Chem. B}, + Number = {9}, + Pages = {2323-2332}, + Title = {First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex}, + Url = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcb.5b09726}} + +@article{Hua15, + Author = {Huaulm\'e, Quentin and Mirloup, Antoine and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2016-12-01 19:27:29 +0000}, + Date-Modified = {2016-12-01 19:27:29 +0000}, + Doi = {10.1021/acs.orglett.5b00858}, + Eprint = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Journal = {Org. Lett.}, + Note = {PMID: 25898156}, + Number = {9}, + Pages = {2246-2249}, + Title = {Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts}, + Url = {http://dx.doi.org/10.1021/acs.orglett.5b00858}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.orglett.5b00858}} + +@article{Rho15, + Author = {Rhoda, Hannah M. and Chanawanno, Kullapa and King, Alexander J. and Zatsikha, Yuriy V. and Ziegler, Christopher J. and Nemykin, Victor N.}, + Date-Added = {2016-12-01 19:25:29 +0000}, + Date-Modified = {2016-12-01 19:25:39 +0000}, + Doi = {10.1002/chem.201504004}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BOPHY, density functional calculations, ferrocene, metal--metal coupling, mixed-valency}, + Number = {50}, + Pages = {18043--18046}, + Publisher = {WILEY-VCH Verlag}, + Title = {Unusually Strong Long-Distance Metal--Metal Coupling in Bis(ferrocene)-Containing BOPHY: An Introduction to Organometallic BOPHYs}, + Url = {http://dx.doi.org/10.1002/chem.201504004}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201504004}} + +@article{Wan15, + Abstract = {The first ultrafast study of the dimeric fluorescent BF2 dye BOPHY is presented. When compared to a structurally related BODIPY dye{,} similar photophysical dynamics are observed{,} including an intermediate kinetic component present in both dye types.}, + Author = {Wang, L. and Tamgho, I.-S. and Crandall, L. A. and Rack, J. J. and Ziegler, C. J.}, + Date-Added = {2016-12-01 19:24:39 +0000}, + Date-Modified = {2016-12-01 19:24:45 +0000}, + Doi = {10.1039/C4CP04737K}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2349--2351}, + Publisher = {The Royal Society of Chemistry}, + Title = {Ultrafast dynamics of a new class of highly fluorescent boron difluoride dyes}, + Url = {http://dx.doi.org/10.1039/C4CP04737K}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP04737K}} + +@article{Mir15, + Abstract = {The synthesis and characterization of bis(difluoroboryl)-1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazone functionalized with two lateral vinyl-thienyl modules and exhibiting strong absorption in the 400-800 nm window in thin films are reported. Bulk heterojunction solar cells assembled with these dyes and a fullerene derivative (PC71BM){,} using very small quantities of the additive diiodooctane{,} give a power conversion efficiency as high as 4.3% with short-circuit current values of 10.9 mA cm-2{,} an open-circuit voltage of 0.7 V and external quantum efficiencies higher than 70% over a broad range of wavelengths (580 to 720 nm).}, + Author = {Mirloup, A. and Huaulme, Q. and Leclerc, N. and Leveque, P. and Heiser, T. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2016-12-01 19:24:18 +0000}, + Date-Modified = {2016-12-01 19:24:25 +0000}, + Doi = {10.1039/C5CC05095B}, + Issue = {79}, + Journal = {Chem. Commun.}, + Pages = {14742--14745}, + Publisher = {The Royal Society of Chemistry}, + Title = {Thienyl-BOPHY dyes as promising templates for bulk heterojunction solar cells}, + Url = {http://dx.doi.org/10.1039/C5CC05095B}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC05095B}} + +@article{Jia15b, + Abstract = {Mono-substitutional bis(difluoroboron)1{,}2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) 3a with a (p-dimethylamino)styryl group in the [small alpha]-position was confirmed to be synthesized by the Knoevenagel-type condensation. Dimethylamino-containing BOPHY dye 3a is almost non-fluorescent by the ICT effect. Upon the protonation of the tertiary amine function of 3a{,} the strong fluorescence ([capital Phi]f = 0.98) was released and the fluorescence intensity was dramatically increased by one thousand fold. BOPHY 3a can be used as a pH probe.}, + Author = {Jiang, Xin-Dong and Su, Yajun and Yue, Shuai and Li, Chen and Yu, Haifeng and Zhang, Han and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2016-12-01 19:22:09 +0000}, + Date-Modified = {2016-12-01 19:22:25 +0000}, + Doi = {10.1039/C4RA15914D}, + Issue = {22}, + Journal = {RSC Adv.}, + Pages = {16735--16739}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of mono-(p-dimethylamino)styryl-containing BOPHY dye for a turn-on pH sensor}, + Url = {http://dx.doi.org/10.1039/C4RA15914D}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA15914D}} + +@article{Lu14, + Abstract = {This review focuses on classifying different types of long wavelength absorbing BODIPY dyes based on the wide range of structural modification methods that have been adopted{,} and on tabulating their spectral and photophysical properties. The structure-property relationships are analyzed in depth with reference to molecular modeling calculations{,} so that the effectiveness of the different structural modification strategies for shifting the main BODIPY spectral bands to longer wavelengths can be readily compared{,} along with their effects on the fluorescence quantum yield ([capital Phi]F) values. This should facilitate the future rational design of red/NIR region BODIPY dyes for a wide range of different applications.}, + Author = {Lu, Hua and Mack, John and Yang, Yongchao and Shen, Zhen}, + Date-Added = {2016-12-01 14:55:59 +0000}, + Date-Modified = {2016-12-01 14:56:30 +0000}, + Doi = {10.1039/C4CS00030G}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4778--4823}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structural modification strategies for the rational design of red/NIR region BODIPYs}, + Url = {http://dx.doi.org/10.1039/C4CS00030G}, + Volume = {43}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00030G}} + +@article{Zia16, + Author = {Ziaei, Vafa and Bredow, Thomas}, + Date-Added = {2016-11-24 06:40:29 +0000}, + Date-Modified = {2017-01-18 03:20:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4966920}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {174305}, + Title = {GW-BSE Approach on S1 Vertical Transition Energy of Large Charge Transfer Compounds: A Performance Assessment}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/145/17/10.1063/1.4966920}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4966920}} + +@misc{zzz-bset-1, + Date-Added = {2016-10-24 18:10:51 +0000}, + Date-Modified = {2016-10-24 18:10:51 +0000}, + Note = {In that reference, other molecules for which TBE values were determined for the singlet states but not triplet states, e.g., the DNA bases, were included in the set, so that a perfectly balanced comparison is not possible.}} + +@article{Las15, + Abstract = {Going from photochromic compounds presenting a single switchable function to multi-addressable photochromic multimers remains an extremely difficult task notably because the interactions of several photochromic units through a linker generally result in a substantial loss of photoactivity. Due to their size and the intrinsic complexity of their electronic structure{,} coupled photochromes also constitute a fundamental challenge for theoretical chemistry. We present here an effective curve-crossing model that{,} used in connection with easily accessible ab initio data{,} allows a first understanding of the difficulty to obtain efficient multiphotochromes. Indeed{,} we demonstrate that extra crossing points{,} specific to multiphotochromes{,} have to be passed to ensure reactivity. In addition{,} the proposed approach allows the definition of an intuitive tilt criterion that can be used to screen a large number of substitution patterns and hence help in the design of new compounds{,} an aspect that is also developed here. The compatibility of this tilt criterion with previously proposed static Franck-Condon parameters is discussed as well.}, + Author = {Lasorne, Benjamin and Fihey, Arnaud and Mendive-Tapia, David and Jacquemin, Denis}, + Date-Added = {2016-10-12 19:18:26 +0000}, + Date-Modified = {2016-10-12 19:18:33 +0000}, + Doi = {10.1039/C5SC01960E}, + Issue = {10}, + Journal = {Chem. Sci.}, + Pages = {5695--5702}, + Publisher = {The Royal Society of Chemistry}, + Title = {A curve-crossing model to rationalize and optimize diarylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC01960E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC01960E}} + +@article{Law92, + Author = {Law, Kock Yee and Bailey, F. Court}, + Date-Added = {2016-10-12 05:47:12 +0000}, + Date-Modified = {2016-10-12 05:47:12 +0000}, + Doi = {10.1021/jo00038a010}, + Eprint = {http://dx.doi.org/10.1021/jo00038a010}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {3278-3286}, + Title = {Squaraine chemistry. Synthesis, characterization, and optical properties of a class of novel unsymmetrical squaraines: [4-(dimethylamino)phenyl](4'-methoxyphenyl)squaraine and its derivatives}, + Url = {http://dx.doi.org/10.1021/jo00038a010}, + Volume = {57}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo00038a010}} + +@article{San03b, + Abstract = {The quantum yields for singlet oxygen generation of several squarylium cyanine dyes derived from benzothiazole, benzoselenazole and quinoline, displaying absorption within the so-called ``phototherapeutic window'' (600--1000 nm), were determined, envisioning their potential usefulness for photodynamic therapy (PDT). The determination was performed by a direct method measuring the luminescence decay of the dyes in the near infrared. Considering the absorption and the quantum yields displayed by some of the dyes, these seemed to be potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-12 05:45:20 +0000}, + Date-Modified = {2016-10-12 05:45:31 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {3}, + Pages = {159 - 161}, + Title = {Singlet oxygen generation ability of squarylium cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Volume = {160}, + Year = {2003}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S101060300300203X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00203-X}} + +@article{Kuk99, + Abstract = {A novel symmetrical squaraine derivative with two phenylboronic acid functions has been synthesized. This compound detects carbohydrates in aqueous solutions with a fluorescence intensity increase. The emission maximum is at 645 nm with a γ-band shoulder at 695 nm, making this the first example of a near \{IR\} emitting carbohydrate chemosensor. }, + Author = {Basak Kukrer and Engin U. Akkaya}, + Date-Added = {2016-10-12 05:44:02 +0000}, + Date-Modified = {2016-10-12 05:44:20 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Oxocarbon acids and derivatives}, + Number = {51}, + Pages = {9125--9128}, + Title = {Red to near \{IR\} fluorescent signalling of carbohydrates}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Volume = {40}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403999018900}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(99)01890-0}} + +@article{Bon04b, + Abstract = {Various derivatives of 2-phenylpyrrole were condensed with squaric acid to give the corresponding squaraines. The products are drawn with the anti geometry rather than the syn geometry generally shown in the past: the arguments for this formulation are given, including the analogy with 2,5-bis(4-ethyl-3,5-dimethylpyrrol-2-yl)-1,4-benzoquinone, for which an X-ray structure is presented. Solutions of the new bis(5-arylpyrrol-2-yl)squaraines have intense, sharp absorption bands shifted to the red. Condensation of squaric acid with arylpyrroles possessing fused ring systems, and condensation with 2-styrylpyrrole, gave chromophores with high values for λmax and É›max. Certain of these chromophores appear to be suitable for further structural elaboration to give materials having potential in optoelectronic and photodynamic applications. }, + Author = {Raymond Bonnett and Majid Motevalli and Jason Siu}, + Date-Added = {2016-10-12 05:41:58 +0000}, + Date-Modified = {2016-10-12 05:42:12 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2004.07.023}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Red-absorbing dyes}, + Number = {40}, + Pages = {8913--8918}, + Title = {Squaraines based on 2-arylpyrroles}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Volume = {60}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402004011354}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2004.07.023}} + +@article{Law87, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-10 11:53:06 +0000}, + Date-Modified = {2016-10-11 07:21:28 +0000}, + Doi = {10.1021/j100304a012}, + Eprint = {http://dx.doi.org/10.1021/j100304a012}, + Journal = {J. Phys. Chem.}, + Number = {20}, + Pages = {5184-5193}, + Title = {Squaraine Chemistry: Effects of Structural Changes on the Absorption and Multiple Fluorescence Emission of Bis[4-(Dimethylamino)Phenyl]Squaraine and Its Derivatives}, + Url = {http://dx.doi.org/10.1021/j100304a012}, + Volume = {91}, + Year = {1987}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100304a012}} + +@article{Kam92, + Author = {Kamat, Prashant V. and Das, Suresh and Thomas, K. George and George, Manapurathu V.}, + Date-Added = {2016-10-10 11:38:35 +0000}, + Date-Modified = {2016-10-11 07:21:56 +0000}, + Doi = {10.1021/j100180a038}, + Eprint = {http://dx.doi.org/10.1021/j100180a038}, + Journal = {J. Phys. Chem.}, + Number = {1}, + Pages = {195-199}, + Title = {Photochemistry of Squaraine Dyes. 1. Excited Singlet, Triplet, and Redox States of Bis[4-(Dimethylamino)Phenyl]Squaraine and Bis[4-(Dimethylamino)-2-Hydroxyphenyl]Squaraine}, + Url = {http://dx.doi.org/10.1021/j100180a038}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100180a038}} + +@article{Pec13, + Author = {Peceli, Davorin and Hu, Honghua and Fishman, Dmitry A. and Webster, Scott and Przhonska, Olga V. and Kurdyukov, Vladimir V. and Slominsky, Yurii L. and Tolmachev, Alexey I. and Kachkovski, Alexey D. and Gerasov, Andrey O. and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-10 11:37:24 +0000}, + Date-Modified = {2016-10-11 07:21:13 +0000}, + Doi = {10.1021/jp400276g}, + Eprint = {http://dx.doi.org/10.1021/jp400276g}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2333-2346}, + Title = {Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues}, + Url = {http://dx.doi.org/10.1021/jp400276g}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp400276g}} + +@article{Pat92, + Abstract = {Singlet and triplet excited states of 4-(4-acetyl-3{,}5-dimethylpyrrolium-2-ylidene)-2-(4-acetyl-3{,}5-dimethylpyrrol-2-yl)-3-oxocyclobut-1-en-1-one (SQ) have been investigated by picosecond and nanosecond laser flash photolysis. Both singlet and triplet excited states of SQ have distinct absorption bands in the visible region. The fluorescence yields and singlet lifetimes were higher in CHCl(= 0.08{,} = 222 ps) than in polar solvents such as CHCN (= 0.04{,} < 100 ps). The triplet excited states of the dye were characterized by both direct excitation ([curly or open phi]= 0.02 in CHCl) and T-T sensitization models. The oxidized (SQ) and reduced (SQ) forms of the dye exhibited absorption maxima at 505 nm (in CHCl) and 435 nm (in acetonitrile). The results of the photoelectrochemical reduction of SQ in colloidal TiO suspension are also presented.}, + Author = {Patrick, Brian and George, M. V. and Kamat, P. V. and Das, S. and Thomas, K. G.}, + Date-Added = {2016-10-10 11:22:37 +0000}, + Date-Modified = {2016-10-11 07:20:32 +0000}, + Doi = {10.1039/FT9928800671}, + Issue = {5}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {671--676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photochemistry of Squaraine Dyes: Excited States and Reduced and Oxidized Forms of 4-(4-Acetyl-3{,}5-Dimethylpyrrolium-2-Ylidene)-2-(4-Acetyl-3{,}5-Dimethylpyrrol-2-Yl)-3-Oxocyclobut-1-En-1-Olate}, + Url = {http://dx.doi.org/10.1039/FT9928800671}, + Volume = {88}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/FT9928800671}} + +@article{Bev05, + Author = {Beverina, Luca and Abbotto, Alessandro and Landenna, Mirko and Cerminara, Michele and Tubino, Riccardo and Meinardi, Francesco and Bradamante, Silvia and Pagani, Giorgio A.}, + Date-Added = {2016-10-10 11:09:27 +0000}, + Date-Modified = {2016-10-11 07:38:36 +0000}, + Doi = {10.1021/ol0516871}, + Eprint = {http://dx.doi.org/10.1021/ol0516871}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {4257-4260}, + Title = {New Ï€-Extended Water-Soluble Squaraines as Singlet Oxygen Generators}, + Url = {http://dx.doi.org/10.1021/ol0516871}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol0516871}} + +@article{Mal16, + Author = {Maltese, Vito and Cospito, Sante and Beneduci, Amerigo and De Simone, Bruna Clara and Russo, Nino and Chidichimo, Giuseppe and Janssen, Ren{\'e} A. J.}, + Date-Added = {2016-10-08 17:29:57 +0000}, + Date-Modified = {2016-10-08 17:30:13 +0000}, + Doi = {10.1002/chem.201601281}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, density functional calculations, electrochemistry, radical ions, squaraines}, + Number = {29}, + Pages = {10179--10186}, + Title = {Electro-optical Properties of Neutral and Radical Ion Thienosquaraines}, + Url = {http://dx.doi.org/10.1002/chem.201601281}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201601281}} + +@article{Pro13b, + Abstract = {The reaction of squaric acid with excess 3-methylimidazo[1,5-a]pyridine afforded almost exclusively the corresponding semisquaraine. The later underwent condensation with several heterocyclic compounds possessing active methyl groups, forming a novel class of unsymmetrical squaraines. The spectral properties of the obtained dyes were investigated and quantum-chemical calculations were performed to examine the dependence of the electronic structure and electron transitions on the molecular constitution of the dyes. The oxygen-generation ability of the new dyes was accessed by the 1,3-diphenylisobenzofuran (DPBF) quenching method, envisioning their potential use as sensitizers for photodynamic therapy (PDT). }, + Author = {Yaroslav Prostota and Oleksiy D. Kachkovsky and Lucinda V. Reis and Paulo F. Santos}, + Date-Added = {2016-10-08 17:29:26 +0000}, + Date-Modified = {2016-10-08 17:51:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {DPBF}, + Number = {2}, + Pages = {554--562}, + Title = {New Unsymmetrical Squaraine Dyes Derived from Imidazo[1,5-a]pyridine}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Volume = {96}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812002926}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.10.006}} + +@article{Liu15, + Abstract = {A new strategy of obtaining large Stokes shift squaraine dyes is reported. Archetypal near infrared squaraines typically have very sharp absorption peaks and small Stokes shifts due to their very rigid ground and excited state molecular structures. TDDFT calculations revealed that large Stokes shift in squaraines can be reached by structural relaxation of the excited state. We achieved Stokes shifts of 90 nm by introducing a dibutyl-aniline side group and an electron withdrawing dicyano group to the squarate core. Wavefunction analysis indicates that that steric interactions and mesomeric effects in the ground and excited states of squaraines are crucial in determining the Stokes shift of the dye.}, + Author = {Liu, Xiaoqian and Cho, Bokun and Chan, Li-Yan and Kwan, Wei Lek and Ken Lee, Chi-Lik}, + Date-Added = {2016-10-08 17:28:48 +0000}, + Date-Modified = {2016-10-08 17:50:58 +0000}, + Doi = {10.1039/C5RA18998E}, + Issue = {129}, + Journal = {RSC Adv.}, + Pages = {106868--106876}, + Publisher = {The Royal Society of Chemistry}, + Title = {Development of Asymmetrical near Infrared Squaraines with Large Stokes Shift}, + Url = {http://dx.doi.org/10.1039/C5RA18998E}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA18998E}} + +@article{Cha15, + Abstract = {Keeping in view to suggest one more class of molecules in order to make a choice and assessment of exchange-correlation (XC) functionals{,} symmetrical squarylium dye (SQ) derivatives have been considered and Le Bahers{'}s diagnostic indexes have been applied to study the electronic transition character of these molecular systems through TD-DFT and SAC-CI methods. Unlike calculated absorption using SAC-CI{,} the TD-DFT results do not match with experimental absorption data. However{,} the diagnostic indexes obtained with TD-DFT and SAC-CI are apparently similar for all methods. This indicates that care should be taken while choosing XC functionals and assessing the nature of electronic transitions of a specific class of molecules. The centroids of charges associated with the density increase and depletion regions are localized on the central C4 ring and carbonyl groups and with a small extension up to side aromatic substitution of the SQ dye derivative. Hence{,} the electronic transition occurring in this class of molecules is confined mainly within the central part of molecule. This is in contrast to donor-acceptor-donor type structure in which the charge depletion region is expected at side aromatic substitution of the molecule. The small values of calculated transferred charge (qCT) upon excitation lend support to the theory that the electronic transition in this class of molecules is not CT excitation. This is in agreement with our earlier finding that biradicaloid character and orbital interactions play a key role in their NIR absorption. Hence{,} highly correlated{,} single reference and a multi-determinant SAC-CI method is able to explain the nature of electronic excitations in these molecules rather than TD-DFT with various types of XC functionals.}, + Author = {Krishna Chaitanya, G. and Puyad, Avinash L. and Bhanuprakash, K.}, + Date-Added = {2016-10-08 17:28:21 +0000}, + Date-Modified = {2016-10-08 17:50:32 +0000}, + Doi = {10.1039/C4RA10649K}, + Issue = {24}, + Journal = {RSC Adv.}, + Pages = {18813--18821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge Transfer or Biradicaloid Character: Assessing TD-DFT and SAC-CI for Squarylium Dye Derivatives}, + Url = {http://dx.doi.org/10.1039/C4RA10649K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10649K}} + +@article{Ron11, + Author = {Ronchi, Elisabetta and Ruffo, Riccardo and Rizzato, Silvia and Albinati, Alberto and Beverina, Luca and Pagani, Giorgio A.}, + Date-Added = {2016-10-08 17:27:51 +0000}, + Date-Modified = {2016-10-08 17:50:12 +0000}, + Doi = {10.1021/ol201093t}, + Eprint = {http://dx.doi.org/10.1021/ol201093t}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3166--3169}, + Title = {Regioselective Synthesis of 1,2- vs 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1021/ol201093t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol201093t}} + +@article{Alb14b, + Author = {Alberto, Marta E. and Mazzone, Gloria and Quartarolo, Angelo D. and Fortes Ramos Sousa, Flavio and Sicilia, Emilia and Russo, Nino}, + Date-Added = {2016-10-08 17:27:17 +0000}, + Date-Modified = {2016-10-08 17:49:55 +0000}, + Doi = {10.1002/jcc.23725}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {squaraines, time-dependent density functional theory, photodynamic therapy, long-range corrected hybrid functionals, spin-orbit matrix elements}, + Number = {29}, + Pages = {2107--2113}, + Title = {Electronic Spectra and Intersystem Spin-Orbit Coupling in 1,2- and 1,3-Squaraines}, + Url = {http://dx.doi.org/10.1002/jcc.23725}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23725}} + +@article{Els14, + Author = {El-Shishtawy, R. M. and Elroby, S. A. and Asiri, A. M. and Hilal, R. H.}, + Date-Added = {2016-10-08 17:04:22 +0000}, + Date-Modified = {2016-10-08 17:05:17 +0000}, + Journal = {Int. J. Photoenergy}, + Pages = {136893}, + Title = {Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties}, + Year = {2014}} + +@article{Xu10, + Abstract = {The ground-state geometries, electronic structures, and electronic absorption spectra of symmetrical squaraine dyes SQ1--SQ4 were investigated using density functional theory and time-dependent DFT at the B3LYP level. The calculated geometries indicate that strong conjugation effects occur in the dyes. The highest occupied molecular orbital energy levels were calculated to be --4.95, --5.22, --5.09, and --5.06 eV, and the lowest unoccupied molecular orbital energies were --2.72, --3.05, --2.80, and --2.80 eV for SQ1--SQ4, respectively. Taking the conduction band energy of TiO2 into account, these data reveal the sensitized mechanism: the interfacial electron transfer between the semiconductor TiO2 electrode and the dye sensitizers SQ1--SQ4 are electron-injection processes from excited dyes to the semiconductor conduction band. The intense calculated absorption bands are assigned to $\pi$ {\textrightarrow} $\pi$* transitions, which exhibit appreciable blue-shift compared with the experimental absorption maxima due to the inherent approximations in the TD-DFT.}, + Author = {Xu, Jie and Zhang, Hui and Wang, Lei and Liang, Guijie and Wang, Luoxin and Shen, Xiaolin and Xu, Weilin}, + Date-Added = {2016-10-08 15:17:38 +0000}, + Date-Modified = {2016-10-08 17:51:08 +0000}, + Doi = {10.1007/s00706-010-0298-0}, + Issn = {1434-4475}, + Journal = {Monatsh. Chem.}, + Number = {5}, + Pages = {549--555}, + Title = {DFT and TD-DFT Studies on Symmetrical Squaraine Dyes for Nanocrystalline Solar Cells}, + Url = {http://dx.doi.org/10.1007/s00706-010-0298-0}, + Volume = {141}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00706-010-0298-0}} + +@article{Big86, + Abstract = {The ground- and excited-state electronic structure of the highly polar squaraine dye bis(4-dimethylaminophenyl)squaraine, or 2,4-bis(4-dimethylaminophenyl)cyclobutadienediylium-1,3-diolate, is addressed using the MNDO and CNDO/S(S + DES CI) semi-empirical molecular orbital approximations. MNDO geometry optimizations indicate a distinct polyene-like singleî—¸double bondlength alternation. Such ``quinoid'' character is significantly enhanced when explicit solvent/solute interactions (complexation) were considered. The ``quinoid'' model yields Sn ↠S0 energy and transition intensity profiles in essential accord with the detailed UV/VIS solution-phase absorption spectrum above 2500 {\AA}. Properties of the model squaraine are compared and contrasted to those of the underlying or ``parent'' straight-chain polymethine cyanine (CH3)2 NCH(CH)10 N(CH3)+2. The intense long-wavelength transition of the squaraine is considerably less sensitive to correlation or configuration mixing than the corresponding cyanine transition. S1 ↠S0 intramolecular charge-transfer character is discussed and referenced to solvent sensitive absorption properties of the model D+-A-- molecule p-nitroaniline (PNA).}, + Author = {Richard W. Bigelow and Hans-Joachim Freund}, + Date-Added = {2016-10-08 14:59:42 +0000}, + Date-Modified = {2016-10-08 17:49:27 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {2}, + Pages = {159--174}, + Title = {An MNDO and CNDO/S(S + DES CI) Study On the Structural and Electronic Properties of a Model Squaraine Dye and Related Cyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Volume = {107}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486850017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85001-7}} + +@article{Bal16, + Author = {Ballestas-Barrientos, Alfonso R. and Woodward, Adam W. and Moreshead, William V. and Bondar, Mykhailo V. and Belfield, Kevin D.}, + Date-Added = {2016-10-03 06:58:13 +0000}, + Date-Modified = {2016-10-03 06:58:13 +0000}, + Doi = {10.1021/acs.jpcc.6b00143}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Journal = {J. Phys. Chem. C}, + Number = {14}, + Pages = {7829-7838}, + Title = {Synthesis and Linear and Nonlinear Photophysical Characterization of Two Symmetrical Pyrene-Terminated Squaraine Derivatives}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b00143}} + +@article{Liu16, + Author = {Liu, Taihong and Bondar, Mykhailo V. and Belfield, Kevin D. and Anderson, Dane and Masunov, Art{\"e}m E. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2016-10-03 06:57:30 +0000}, + Date-Modified = {2016-10-03 06:57:30 +0000}, + Doi = {10.1021/acs.jpcc.6b02446}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {11099-11110}, + Title = {Linear Photophysics and Femtosecond Nonlinear Spectroscopy of a Star-Shaped Squaraine Derivative with Efficient Two-Photon Absorption}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.6b02446}} + +@article{Cey16, + Abstract = {The linear and nonlinear optical properties of a series of oligomeric squaraine dyes were investigated by one-photon absorption spectroscopy (1PA) and two-photon absorption (2PA) induced fluorescence spectroscopy. The superchromophores are based on two indolenine squaraine dyes with transoid (SQA) and cisoid configuration (SQB). Using these monomers{,} linear dimers and trimers as well as star-shaped trimers and hexamers with benzene or triphenylamine cores were synthesised and investigated. The red-shifted and intensified 1PA spectra of all superchromophores could well be explained by exciton coupling theory. In the linear chromophore arrangements we also found superradiance of fluorescence but not in the branched systems. Furthermore{,} the 2PA showed enhanced cross sections for the linear oligomers but only additivity for the branched systems. This emphasizes that the enhancement of the 2PA cross section in the linear arrangements is probably caused by orbital interactions of higher excited configurations.}, + Author = {Ceymann, Harald and Rosspeintner, Arnulf and Schreck, Maximilian H. and Mutzel, Carina and Stoy, Andreas and Vauthey, Eric and Lambert, Christoph}, + Date-Added = {2016-10-03 06:56:03 +0000}, + Date-Modified = {2016-10-08 17:48:53 +0000}, + Doi = {10.1039/C6CP02312F}, + Issue = {24}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16404--16413}, + Publisher = {The Royal Society of Chemistry}, + Title = {Cooperative Enhancement Versus Additivity of Two-Photon-Absorption Cross Sections in Linear and Branched Squaraine Superchromophores}, + Url = {http://dx.doi.org/10.1039/C6CP02312F}, + Volume = {18}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CP02312F}} + +@article{Maz14, + Author = {Mazzeo, M. and Genco, A. and Gambino, S. and Ballarini, D. and Mangione, F. and Di Stefano, O. and Patan{\`e}, S. and Savasta, S. and Sanvitto, D. and Gigli, G.}, + Date-Added = {2016-10-02 17:37:40 +0000}, + Date-Modified = {2016-10-08 17:44:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4882422}, + Eid = 233303, + Journal = {Appl. Phys. Lett.}, + Number = {23}, + Title = {Ultrastrong Light-Matter Coupling in Electrically Doped Microcavity Organic Light Emitting Diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Volume = {104}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/104/23/10.1063/1.4882422}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4882422}} + +@article{Dha16, + Author = {Jayaram, Dhanya T. and Ramos-Romero, Sara and Shankar, Balaraman H. and Garrido, Cristina and Rubio, Nuria and Sanchez-Cid, Lourdes and G{\'o}mez, Salvador Borros and Blanco, Jeronimo and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:32:14 +0000}, + Date-Modified = {2016-10-08 17:44:24 +0000}, + Doi = {10.1021/acschembio.5b00537}, + Eprint = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Journal = {ACS Chem. Biol.}, + Number = {1}, + Pages = {104--112}, + Title = {In Vitro and in Vivo Demonstration of Photodynamic Activity and Cytoplasm Imaging through TPE Nanoparticles}, + Url = {http://dx.doi.org/10.1021/acschembio.5b00537}, + Volume = {11}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acschembio.5b00537}} + +@article{Ser16, + Abstract = {Abstract We report the synthesis and characterization of a series of symmetrical indolenine-based squaraine dyes along with the evaluation of their singlet oxygen generation efficiency. The photodynamic activity of these new photosensitizers has been evaluated on a human tumor fibrosarcoma (HT-1080) cell line. The cytotoxicity increased over time and is induced by the photoactivation of bromo (Br--C4) and iodio (I--C4) long carbon chain squaraine dyes and the consequent increase in reactive oxygen species (ROS) production (p < 0.001), which leads to necrosis 6 h after treatment. Induction of cytochrome c release, \{DNA\} damage and up-regulation of GPX1, \{NQO1\} and \{SOD2\} mRNA gene expression after \{PDT\} were investigated. }, + Author = {Loredana Serpe and Silvano Ellena and Nadia Barbero and Federica Foglietta and Federica Prandini and Maria Pia Gallo and Renzo Levi and Claudia Barolo and Roberto Canaparo and Sonja Visentin}, + Date-Added = {2016-10-02 17:30:33 +0000}, + Date-Modified = {2016-10-08 17:43:22 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}, + Issn = {0223-5234}, + Journal = {Eur. J. Med. Chem.}, + Keywords = {Cancer}, + Pages = {187--197}, + Title = {Squaraines Bearing Halogenated Moieties as Anticancer Photosensitizers: Synthesis, Characterization and Biological Evaluation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Volume = {113}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0223523416301155}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ejmech.2016.02.035}} + +@article{Abr16, + Abstract = {Photodynamic therapy (PDT) was discovered more than 100~years ago, and has since become a well-studied therapy for cancer and various non-malignant diseases including infections. PDT uses photosensitizers (PSs, non-toxic dyes) that are activated by absorption of visible light to initially form the excited singlet state, followed by transition to the long-lived excited triplet state. This triplet state can undergo photochemical reactions in the presence of oxygen to form reactive oxygen species (including singlet oxygen) that can destroy cancer cells, pathogenic microbes and unwanted tissue. The dual-specificity of PDT relies on accumulation of the PS in diseased tissue and also on localized light delivery. Tetrapyrrole structures such as porphyrins, chlorins, bacteriochlorins and phthalocyanines with appropriate functionalization have been widely investigated in PDT, and several compounds have received clinical approval. Other molecular structures including the synthetic dyes classes as phenothiazinium, squaraine and BODIPY (boron-dipyrromethene), transition metal complexes, and natural products such as hypericin, riboflavin and curcumin have been investigated. Targeted PDT uses PSs conjugated to antibodies, peptides, proteins and other ligands with specific cellular receptors. Nanotechnology has made a significant contribution to PDT, giving rise to approaches such as nanoparticle delivery, fullerene-based PSs, titania photocatalysis, and the use of upconverting nanoparticles to increase light penetration into tissue. Future directions include photochemical internalization, genetically encoded protein PSs, theranostics, two-photon absorption PDT, and sonodynamic therapy using ultrasound.ALA, 5-aminolaevulinic acid; aPDI, antimicrobial photodynamic inactivation; BODIPY, boron-dipyrromethene; DLI, drug{\textendash}light interval; EPR, enhanced permeability and retention; ER, endoplasmic reticulum; HpD, haematoporphyrin derivative; LDL, low-density lipoprotein; 2PA, two-photon absorption; PCI, photochemical internalization; PDT, photodynamic therapy; PS, photosensitizer; ROS, reactive oxygen species; SDT, sonodynamic therapy}, + Author = {Abrahamse, Heidi and Hamblin, Michael~R.}, + Date-Added = {2016-10-02 17:29:56 +0000}, + Date-Modified = {2016-10-08 17:43:02 +0000}, + Doi = {10.1042/BJ20150942}, + Eprint = {http://www.biochemj.org/content/473/4/347.full.pdf}, + Issn = {0264-6021}, + Journal = {Biochem. J.}, + Number = {4}, + Pages = {347--364}, + Publisher = {Portland Press Limited}, + Title = {New Photosensitizers for Photodynamic Therapy}, + Url = {http://www.biochemj.org/content/473/4/347}, + Volume = {473}, + Year = {2016}, + Bdsk-Url-1 = {http://www.biochemj.org/content/473/4/347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1042/BJ20150942}} + +@article{Tia02, + Author = {Tian, Minquan and Furuki, Makoto and Iwasa, Izumi and Sato, Yasuhiro and Pu, Lyong Sun and Tatsuura, Satoshi}, + Date-Added = {2016-10-02 17:24:12 +0000}, + Date-Modified = {2016-10-02 17:24:12 +0000}, + Doi = {10.1021/jp013698r}, + Eprint = {http://dx.doi.org/10.1021/jp013698r}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4370-4376}, + Title = {Search for Squaraine Derivatives That Can Be Sublimed without Thermal Decomposition}, + Url = {http://dx.doi.org/10.1021/jp013698r}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp013698r}} + +@article{Che14c, + Author = {Chen, Guo and Sasabe, Hisahiro and Sasaki, Yusuke and Katagiri, Hiroshi and Wang, Xiao-Feng and Sano, Takeshi and Hong, Ziruo and Yang, Yang and Kido, Junji}, + Date-Added = {2016-10-02 17:21:22 +0000}, + Date-Modified = {2016-10-02 17:21:27 +0000}, + Doi = {10.1021/cm4034929}, + Eprint = {http://dx.doi.org/10.1021/cm4034929}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {1356--1364}, + Title = {A Series of Squaraine Dyes: Effects of Side Chain and the Number of Hydroxyl Groups on Material Properties and Photovoltaic Performance}, + Url = {http://dx.doi.org/10.1021/cm4034929}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cm4034929}} + +@article{An14, + Author = {An, Qiaoshi and Zhang, Fujun and Li, Lingliang and Wang, Jian and Zhang, Jian and Zhou, Lingyu and Tang, Weihua}, + Date-Added = {2016-10-02 17:20:14 +0000}, + Date-Modified = {2016-10-08 17:48:12 +0000}, + Doi = {10.1021/am500074s}, + Eprint = {http://dx.doi.org/10.1021/am500074s}, + Journal = {ACS App. Mat. Int.}, + Number = {9}, + Pages = {6537--6544}, + Title = {Improved Efficiency of Bulk Heterojunction Polymer Solar Cells by Doping Low-Bandgap Small Molecules}, + Url = {http://dx.doi.org/10.1021/am500074s}, + Volume = {6}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am500074s}} + +@article{Ume14, + Author = {Keitaro Imezawa and Daniel Citterio and Koji Suzuki}, + Date-Added = {2016-10-02 17:19:11 +0000}, + Date-Modified = {2016-10-02 17:19:11 +0000}, + Doi = {10.2116/analsci.30.327}, + Journal = {Anal. Sc.}, + Number = {3}, + Pages = {327--349}, + Title = {New Trends in Near-Infrared Fluorophores for Bioimaging}, + Volume = {30}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.2116/analsci.30.327}} + +@article{Lee15, + Abstract = {Dye-sensitized solar cells (DSSCs) are fabricated using low-cost materials and a simple fabrication process; these advantages make them attractive candidates for research on next generation solar cells. In this type of solar cell{,} dye-sensitized metal oxide electrodes play an important role for achieving high performance since the porous metal oxide films provide large specific surface area for dye loading and the dye molecule possesses broad absorption covering the visible region or even part of the near-infrared (NIR). Recently{,} metal-free sensitizers have made great progress and become the most potential alternatives. This review mainly focuses on recent progress in metal-free sensitizers for applications in DSSCs. Besides{,} we also briefly report DSSCs with near-infrared (NIR) organic sensitizers{,} which provide the possibility to extend the absorption threshold of the sensitizers in the NIR region. Finally{,} special consideration has been paid to panchromatic engineering{,} co-sensitization{,} a key technique to achieve whole light absorption for improving the performance of DSSCs.}, + Author = {Lee, Chuan-Pei and Lin, Ryan Yeh-Yung and Lin, Lu-Yin and Li, Chun-Ting and Chu, Te-Chun and Sun, Shih-Sheng and Lin, Jiann T. and Ho, Kuo-Chuan}, + Date-Added = {2016-10-02 17:18:08 +0000}, + Date-Modified = {2016-10-08 17:48:32 +0000}, + Doi = {10.1039/C4RA16493H}, + Issue = {30}, + Journal = {RSC Adv.}, + Pages = {23810-23825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent Progress in Organic Sensitizers for Dye-Sensitized Solar Cells}, + Url = {http://dx.doi.org/10.1039/C4RA16493H}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA16493H}} + +@article{Gal15, + Abstract = {This Tutorial Review provides a short survey of anion sensing by small molecule anion receptors{,} molecular ensembles and chemodosimeters. The review highlights the many different mechanisms and approaches employed by supramolecular chemists for anion sensing and the wide structural variety present in these systems.}, + Author = {Gale, Philip A. and Caltagirone, Claudia}, + Date-Added = {2016-10-02 17:16:50 +0000}, + Date-Modified = {2016-10-08 17:45:55 +0000}, + Doi = {10.1039/C4CS00179F}, + Issue = {13}, + Journal = {Chem. Soc. Rev.}, + Pages = {4212-4227}, + Publisher = {The Royal Society of Chemistry}, + Title = {Anion Sensing by Small Molecules and Molecular Ensembles}, + Url = {http://dx.doi.org/10.1039/C4CS00179F}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CS00179F}} + +@article{Ane14, + Author = {Anees, Palapuravan and Sreejith, Sivaramapanicker and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 17:15:54 +0000}, + Date-Modified = {2016-10-08 17:45:23 +0000}, + Doi = {10.1021/ja503850b}, + Eprint = {http://dx.doi.org/10.1021/ja503850b}, + Journal = {J. Am. Chem. Soc.}, + Number = {38}, + Pages = {13233-13239}, + Title = {Self-Assembled Near-Infrared Dye Nanoparticles as a Selective Protein Sensor by Activation of a Dormant Fluorophore}, + Url = {http://dx.doi.org/10.1021/ja503850b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503850b}} + +@article{Gao14, + Abstract = {Abstract Extensive efforts have been devoted to the development of near-infrared (NIR) dye-based imaging probes and/or photothermal agents for cancer theranostics in vivo. However, the intrinsic chemical instability and self-aggregation properties of \{NIR\} dyes in physiological condition limit their widely applications in the pre-clinic study in living animals. Squaraine dyes are among the most promising \{NIR\} fluorophores with high absorption coefficiencies, bright fluorescence and photostability. By introducing dicyanovinyl groups into conventional squaraine (SQ) skeleton. These acceptor-substituted \{SQ\} dyes not only show superior \{NIR\} fluorescence properties (longer wavelength, higher quantum yield) but also exhibit more chemical robustness. In this work, we demonstrated highly stable and biocompatible supramolecular adducts of \{SQ\} and the natural carrier protein, i.e., bovine serum albumin (BSA) (SQ⊂BSA) for tumor targeted imaging and photothermal therapy in vivo. \{SQ\} was selectively bound to \{BSA\} hydrophobic domain via hydrophobic and hydrogen bonding interactions with up to 80-fold enhanced fluorescence intensity. By covalently conjugating target ligands to BSA, the SQ⊂BSA was capable of targeting tumor sites and allowed for monitoring the time-dependent biodistribution of SQ⊂BSA, which consequently determined the protocol of photothermal therapy in vivo. We envision that this supramolecular strategy for selectively binding functional imaging agents and/or drugs into human serum albumin might potentially utilize in the preclinical and even clinic studies in the future. }, + Author = {Fu-Ping Gao and Yao-Xin Lin and Li-Li Li and Ya Liu and Ulrich Mayerh{\"o}ffer and Peter Spenst and Ji-Guo Su and Jing-Yuan Li and Frank W{\"u}rthner and Hao Wang}, + Date-Added = {2016-10-02 17:14:00 +0000}, + Date-Modified = {2016-10-08 17:40:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Photothermal therapy}, + Number = {3}, + Pages = {1004--1014}, + Title = {Upramolecular Adducts of Squaraine and Protein for Non- Invasive Tumor Imaging and Photothermal Therapy in Vivo}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Volume = {35}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961213012696}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2013.10.039}} + +@article{Mor01, + Abstract = {An organic light-emitting diode (OLED) with a squarylium dye-doped aluminium quinoline (Alq3) emission layer prepared by vapor deposition method has a pure red emission. However, since its luminance and electroluminescence (EL) efficiency is poor, the authors attended to improve the EL efficiency by doping a photosensitizer dye (a styryl dye, DCM) in an emission layer. The EL efficiency and luminance of DCM- and Sq-doped OLEDs are 2--3 times higher than those of only Sq-doped OLEDs. It was found that the excited energy is transferred from Alq3 to Sq through DCM.}, + Author = {Tatsuo Mori and Hyeong-Gweon Kim and Teruyoshi Mizutani and Duck-Chool Lee}, + Date-Added = {2016-10-02 17:11:28 +0000}, + Date-Modified = {2016-10-02 17:11:36 +0000}, + Journal = {Jap. J. Appl. Phys.}, + Number = {9R}, + Pages = {5346}, + Title = {Electroluminescent Properties in Organic Light-Emitting Diode Doped with Two Guest Dyes}, + Url = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://stacks.iop.org/1347-4065/40/i=9R/a=5346}} + +@article{Hwa98, + Author = {Seok Hwan Hwang and Nok Kyung Kim and Kwang Nak Koh and Sung Hoon Kim}, + Date-Added = {2016-10-02 17:08:29 +0000}, + Date-Modified = {2016-10-02 17:08:46 +0000}, + Doi = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {organic photoreceptor}, + Number = {4}, + Pages = {359--369}, + Title = {Absorption Spectra and Electrophotographic Properties of Squarylium Dyes Containing a Nitro group}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Volume = {39}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720898000217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0143-7208(98)00021-7}} + +@article{Avi12b, + Abstract = {The design and development of novel squaraine dyes as sensitisers for photodynamic therapy (PDT) applications has grown tremendously in the last decade from the time when a squaraine dye was proposed to be a potential candidate{,} to-date when the use of such dyes have been demonstrated in animal models for skin cancer. This perspective article highlights the basic design{,} tuning of absorption{,} triplet excited state and two-photon absorption properties and recent developments of the squaraines as PDT sensitisers.}, + Author = {Avirah, Rekha R. and Jayaram, Dhanya T. and Adarsh, Nagappanpillai and Ramaiah, Danaboyina}, + Date-Added = {2016-10-02 17:05:41 +0000}, + Date-Modified = {2016-10-08 17:42:40 +0000}, + Doi = {10.1039/C1OB06588B}, + Issue = {5}, + Journal = {Org. Biomol. Chem.}, + Pages = {911-920}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes in PDT: From Basic Design to in Vivo Demonstration}, + Url = {http://dx.doi.org/10.1039/C1OB06588B}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1OB06588B}} + +@article{San04b, + Abstract = {Several symmetrical N-methylamino- and N,N-diethylaminosquarylium cyanine dyes bearing benzothiazole, benzoselenazole and quinoline nuclei, displaying strong absorption within the ``phototherapeutic window'' (600--1000 nm), were investigated for the efficiency of singlet oxygen production, aiming their potential sensitising ability for photodynamic therapy (PDT). The assessment was performed determining the corresponding quantum yields of singlet oxygen generation, measuring the luminescence decay of the dyes in the near infrared. By combining the exhibited absorption and the obtained quantum yields, some of the dyes can be regarded as potential candidates as sensitizers for PDT. }, + Author = {P.F. Santos and L.V. Reis and P. Almeida and J.P. Serrano and A.S. Oliveira and L.F. Vieira Ferreira}, + Date-Added = {2016-10-02 17:04:47 +0000}, + Date-Modified = {2016-10-08 17:42:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1--2}, + Pages = {267--269}, + Title = {Efficiency of Singlet Oxygen Generation of Aminosquarylium Cyanines.}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Volume = {163}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004593}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2003.12.007}} + +@article{Ram04, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:03:36 +0000}, + Date-Modified = {2016-10-08 17:41:13 +0000}, + Doi = {10.1111/j.1751-1097.2004.tb09863.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {99--104}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Mechanism of Cytotoxicity and DNA Damage Induced by Halogenated Squaraine Dyes Plus Light ($>$600 nm)}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}, + Volume = {79}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.2004.tb09863.x}} + +@article{Ram02, + Author = {Ramaiah, Danaboyina and Eckert, Inge and Arun, Kalliat T. and Weidenfeller, Lydia and Epe, Bernd}, + Date-Added = {2016-10-02 17:02:19 +0000}, + Date-Modified = {2016-10-02 17:02:38 +0000}, + Doi = {10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {672--677}, + Publisher = {Blackwell Publishing Ltd}, + Title = {Squaraine Dyes for Photodynamic Therapy: Study of Their Cytotoxicity and Genotoxicity in Bacteria and Mammalian Cells¶‡}, + Url = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}, + Volume = {76}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1562/0031-8655(2002)0760672SDFPTS2.0.CO2}} + +@article{Luo11, + Abstract = {The development of multifunctional agents for simultaneous tumor targeting and near infrared (NIR) fluorescence imaging is expected to have significant impact on future personalized oncology owing to the very low tissue autofluorescence and high tissue penetration depth in the \{NIR\} spectrum window. Cancer \{NIR\} molecular imaging relies greatly on the development of stable, highly specific and sensitive molecular probes. Organic dyes have shown promising clinical implications as non-targeting agents for optical imaging in which indocyanine green has long been implemented in clinical use. Recently, significant progress has been made on the development of unique \{NIR\} dyes with tumor targeting properties. Current ongoing design strategies have overcome some of the limitations of conventional \{NIR\} organic dyes, such as poor hydrophilicity and photostability, low quantum yield, insufficient stability in biological system, low detection sensitivity, etc. This potential is further realized with the use of these \{NIR\} dyes or \{NIR\} dye-encapsulated nanoparticles by conjugation with tumor specific ligands (such as small molecules, peptides, proteins and antibodies) for tumor targeted imaging. Very recently, natively multifunctional \{NIR\} dyes that can preferentially accumulate in tumor cells without the need of chemical conjugation to tumor targeting ligands have been developed and these dyes have shown unique optical and pharmaceutical properties for biomedical imaging with superior signal-to-background contrast index. The main focus of this article is to provide a concise overview of newly developed \{NIR\} dyes and their potential applications in cancer targeting and imaging. The development of future multifunctional agents by combining targeting, imaging and even therapeutic routes will also be discussed. We believe these newly developed multifunctional \{NIR\} dyes will broaden current concept of tumor targeted imaging and hold promise to make an important contribution to the diagnosis and therapeutics for the treatment of cancer. }, + Author = {Shenglin Luo and Erlong Zhang and Yongping Su and Tianmin Cheng and Chunmeng Shi}, + Date-Added = {2016-10-02 17:00:08 +0000}, + Date-Modified = {2016-10-08 17:40:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}, + Issn = {0142-9612}, + Journal = {Biomaterials}, + Keywords = {Multifunctional agents}, + Number = {29}, + Pages = {7127--7138}, + Title = {A Review of NIR Dyes in Cancer Targeting and Imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Volume = {32}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0142961211006892}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.biomaterials.2011.06.024}} + +@article{Sre08, + Abstract = {This feature article highlights the recent developments in the field of squaraine chemistry. Attempts have been made to address the relevance of squaraine dyes as a class of functional organic materials useful for electronic and photonic applications. Due to the synthetic access of a variety of squaraine dyes with structural variations and due to the strong absorption and emission properties which respond to the surrounding medium{,} these dyes have been receiving significant attention. Therefore{,} squaraine dyes have been extensively investigated in recent years{,} from both fundamental and technological viewpoints.}, + Author = {Sreejith, Sivaramapanicker and Carol, Priya and Chithra, Parayalil and Ajayaghosh, Ayyappanpillai}, + Date-Added = {2016-10-02 16:50:12 +0000}, + Date-Modified = {2016-10-08 17:37:53 +0000}, + Doi = {10.1039/B707734C}, + Issue = {3}, + Journal = {J. Mater. Chem.}, + Pages = {264-274}, + Publisher = {The Royal Society of Chemistry}, + Title = {Squaraine Dyes: A Mine of Molecular Materials}, + Url = {http://dx.doi.org/10.1039/B707734C}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B707734C}} + +@article{Bev14, + Author = {Beverina, L. and Sassi, M.}, + Date-Added = {2016-10-02 16:38:51 +0000}, + Date-Modified = {2016-10-02 16:39:28 +0000}, + Journal = {SynLett}, + Number = {4}, + Pages = {477--490}, + Title = {Twists and Turns Around a Square: The Many Faces of Squaraine Chemistry}, + Volume = {25}, + Year = {2014}} + +@article{Ros08, + Author = {Ros-Lis, Jose V. and Mart{\'\i}nez-M{\'a}{\~n}ez, Ram{\'o}n and Sancen{\'o}n, F{\'e}lix and Soto, Juan and Spieles, Monika and Rurack, Knut}, + Date-Added = {2016-10-02 16:35:52 +0000}, + Date-Modified = {2016-10-02 16:36:05 +0000}, + Doi = {10.1002/chem.200800300}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescence, metal ions, protonation, squaraines}, + Number = {32}, + Pages = {10101--10114}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraines as Reporter Units: Insights into their Photophysics, Protonation, and Metal-Ion Coordination Behaviour}, + Url = {http://dx.doi.org/10.1002/chem.200800300}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800300}} + +@article{Lyn15, + Abstract = {Pyrrolyl squaraines, both dyes and polymers, were first reported in 1965 and since then a fascinating body of work has been produced investigating the chemistry of these interesting molecules. A major aspect of these molecules that makes them so appealing to those researchers who have contributed to this field over the last 50 years is their chemical versatility. In this review, subjects, such as the synthetic history, an understanding of the molecular structure, an overview of the optical properties, a discussion of both the electrical conduction properties, and magnetic properties, plus use of the particles of pyrrolyl squaraines, are presented. Furthermore, previously published results are not just presented; they are in certain cases collated and used to both highlight and explain important aspects of pyrrolyl squaraine chemistry.}, + Author = {Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:35:12 +0000}, + Date-Modified = {2016-10-02 16:35:19 +0000}, + Doi = {10.3390/met5031349}, + Issn = {2075-4701}, + Journal = {Metals}, + Number = {3}, + Pages = {1349}, + Title = {Pyrrolyl Squaraines--Fifty Golden Years}, + Url = {http://www.mdpi.com/2075-4701/5/3/1349}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://www.mdpi.com/2075-4701/5/3/1349}, + Bdsk-Url-2 = {http://dx.doi.org/10.3390/met5031349}} + +@article{Bev10, + Author = {Beverina, Luca and Salice, Patrizio}, + Date-Added = {2016-10-02 16:34:24 +0000}, + Date-Modified = {2016-10-02 16:34:34 +0000}, + Doi = {10.1002/ejoc.200901297}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Materials science, Photonics, Photovoltaics, Nonlinear optics, Squara-ines}, + Number = {7}, + Pages = {1207--1225}, + Publisher = {WILEY-VCH Verlag}, + Title = {Squaraine Compounds: Tailored Design and Synthesis towards a Variety of Material Science Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.200901297}, + Volume = {2010}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200901297}} + +@article{San11c, + Abstract = {The crystal structures of 4-[(3-hexylbenzoselenazol-3-ium-2-yl)methylidene]-2-[(3-hexyl-3H-benzoselenazol-2-ylidene)methyl]-3-oxocyclobut-1-en-1-olate and its analogues substituted at the squaric ring with O-methyl{,} NH-methyl and N{,}N-diethylamino groups have been determined using single crystal X-ray crystallography techniques. The unsubstituted squaraine dye is symmetrical and packs as a stepped ribbon array (via a C-H[three dots{,} centered]O close interaction){,} which is in contrast to the slip-stacked arrangements observed in similar squaraine analogues. Each of the substituted analogues is asymmetric and pack in slightly differing slip-stacked charge-transfer columns. The NH-methyl analogue packs with a single water molecule per squaraine unit.}, + Author = {Santos, Paulo F. and Reis, Lucinda V. and Almeida, Paulo and Lynch, Daniel E.}, + Date-Added = {2016-10-02 16:33:43 +0000}, + Date-Modified = {2016-10-08 17:38:13 +0000}, + Doi = {10.1039/C0CE00420K}, + Issue = {5}, + Journal = {CrystEngComm}, + Pages = {1333-1338}, + Publisher = {The Royal Society of Chemistry}, + Title = {Crystal Structures of a Benzoselenazole-Derived Squarylium Cyanine Dye and Three Derivatives Substituted at the Central Squaric Ring}, + Url = {http://dx.doi.org/10.1039/C0CE00420K}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CE00420K}} + +@article{Hu13c, + Abstract = {Due to the specially rigid{,} planar and zwitterionic structures{,} squaraine dyes have strong absorption (? [greater-than-or-equal] 105 L mol-1 cm-1) in the visible to near-infrared region. Therefore{,} squaraine dyes have been extensively investigated from both fundamental and technological viewpoints. To present the readers a better understanding of the important dyes{,} in this article{,} we will highlight the recent synthetic developments of squaraine derivatives as a class of functional near infrared absorbing optic materials and their application in the areas of anti-aggregation{,} sensor{,} solar cell{,} nonlinear optics and self-assembly functional materials based on our own work during the recent years.}, + Author = {Hu, Lei and Yan, Zhengquan and Xu, Hongyao}, + Date-Added = {2016-10-02 16:30:57 +0000}, + Date-Modified = {2016-10-08 17:39:31 +0000}, + Doi = {10.1039/C3RA23048A}, + Issue = {21}, + Journal = {RSC Adv.}, + Pages = {7667-7676}, + Publisher = {The Royal Society of Chemistry}, + Title = {Advances in Synthesis and Application of Near-Infrared Absorbing Squaraine Dyes}, + Url = {http://dx.doi.org/10.1039/C3RA23048A}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA23048A}} + +@article{Sle14, + Abstract = {We report the synthesis of squaraine dyes under mild conditions by carbodiimide activation of squaric acid or semi-squaraine dyes. Despite low yields when the reaction was carried out in solution{,} these conditions were successfully applied to efficient peptide labelling on resin and nucleic acid sensing in solution.}, + Author = {Sleiman, Mazen Haj and Ladame, Sylvain}, + Date-Added = {2016-10-02 16:30:21 +0000}, + Date-Modified = {2016-10-08 17:40:01 +0000}, + Doi = {10.1039/C3CC47894G}, + Issue = {40}, + Journal = {Chem. Commun.}, + Pages = {5288-5290}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of Squaraine Dyes Under Mild Conditions: Applications for Labelling and Sensing of Biomolecules}, + Url = {http://dx.doi.org/10.1039/C3CC47894G}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC47894G}} + +@article{Mar12c, + Author = {Marks, Patrick and Levine, Mindy}, + Date-Added = {2016-10-02 16:29:57 +0000}, + Date-Modified = {2016-10-02 16:30:03 +0000}, + Doi = {10.1021/ed300187d}, + Eprint = {http://dx.doi.org/10.1021/ed300187d}, + Journal = {J. Chem. Educ.}, + Number = {9}, + Pages = {1186-1189}, + Title = {Synthesis of a Near-Infrared Emitting Squaraine Dye in an Undergraduate Organic Laboratory}, + Url = {http://dx.doi.org/10.1021/ed300187d}, + Volume = {89}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed300187d}} + +@article{Ana13, + Abstract = {Abstract A chemosensor based on symmetrical squaraine dye (SQ) absorbing in the near-infrared region (690--870 nm), is synthesized with quantitative yields by a reaction between squaric acid and 4-methyl 2,6-di-t-butyl pyrylium trifluoromethanesulfonate, and its sensing behavior toward various metal ions has been investigated using UV--visible spectroscopy and fluorescence spectroscopy. \{SQ\} shows the highly selective detection behavior toward Hg2+ in comparison with various other metal ions such as Co2+, Mg2+, Pb2+, Zn2+, Cs+, Ag+, Ni2+, Li+, K+, and Na+ due to the soft acid nature and the size of mercuric ion. The selective detection of Hg2+ with the symmetrical-squaraine unit gave rise to a significant bathochromic shift toward the \{NIR\} region (λmax 697--840 nm in CH3CN). The absorption studies also indicate a high affinity of Hg2+ toward the formation of 2:1 complexes, which is in well understanding with the observational consequences. Fluorescence studies experimentally proved that only 640 nm absorption peak is responsible for the emission peak at 683 nm. A recognition mechanism based on the binding mode is proposed by means of absorption changes, 1H \{NMR\} titration experiments, FT-IR study and theoretical calculations. }, + Author = {Boddu Ananda Rao and Hyungjoo Kim and Young-A. Son}, + Date-Added = {2016-10-02 16:28:48 +0000}, + Date-Modified = {2016-10-08 17:39:14 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.07.073}, + Issn = {0925-4005}, + Journal = {Sens. Actuat. B: Chem.}, + Keywords = {Hg2+ ion binding}, + Pages = {847 - 856}, + Title = {Synthesis of Near-Infrared Absorbing Pyrylium-Squaraine Dye for Selective Detection of Hg$^{2+}$}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Volume = {188}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513008708}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.07.073}} + +@article{Max93, + Author = {Law, Kock Yee.}, + Date-Added = {2016-10-02 16:25:54 +0000}, + Date-Modified = {2016-10-02 16:25:54 +0000}, + Doi = {10.1021/cr00017a020}, + Eprint = {http://dx.doi.org/10.1021/cr00017a020}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {449-486}, + Title = {Organic photoconductive materials: recent trends and developments}, + Url = {http://dx.doi.org/10.1021/cr00017a020}, + Volume = {93}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr00017a020}} + +@article{Niz06, + Abstract = {The spectral-luminescent and photo-physical characteristics of some squaraine dyes, which fluoresce in red spectral range---most suitable for medical-biological investigation, were studied. The charge distribution and structural parameters of these dyes were calculated by semi-empirical \{AM1\} method. It was found that the absorption and fluorescence spectra of water soluble dyes I--III solutions remain invariable over wide concentrations range (10--4--10--6 M). This testifies that dyes' molecules in solution exist in monomer form; the wavelength maxima of absorption and fluorescence bands, extinction coefficients, strength of oscillators, radiational lifetimes of excited state, quantum yield of fluorescence and frequencies of 0--0 transitions were determined for them. The interaction of these water soluble dyes with biological objects was studied. It was found, that the addition of enzyme gialuronidaze (64 units) to water solution of dye II, at constant concentration (2×10--6 M) of dye, leads to the drop of absorptive and fluorescent abilities of solution and to the broadening of absorption spectrum. The addition of this enzyme to water solution of dye \{III\} leads to the appearance of a new emission band at λmax=702 nm in fluorescence spectrum and to the intensification of emission on this band at further increase of enzyme concentration in the solution. The binding parameters of dye molecules with bovine serum albumin were determined as well. }, + Author = {Negmat Nizomov and Zafar F. Ismailov and Shawkat N. Nizamov and Maysara K. Salakhitdinova and Anatoliy L. Tatarets and Leonid D. Patsenker and Gayrat Khodjayev}, + Date-Added = {2016-10-02 16:24:34 +0000}, + Date-Modified = {2016-10-08 17:37:25 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Gialuronidaze}, + Number = {1--3}, + Pages = {36 - 42}, + Title = {Spectral-Luminescent Study of Interaction of Squaraine Dyes with Biological Substances}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Volume = {788}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286005008070}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2005.11.014}} + +@article{Mei00, + Abstract = {Squaraines represent a class of compounds which attracts a lot of attention in materials science. A synthetic sequence for the preparation of the symmetrical squaraines 12a,b, which contain ferrocene units as electron donors, is described. The compounds exhibit, in dichloromethane or chloroform, two intense absorption bands. One of them is located at 641/650 nm---a normal region for squaraines; however, the other band is strongly shifted to long wavelengths and has its maximum at 921/961 nm. Alkyl sidechains enhance the solubility of 12a,b, which represent a new type of \{NIR\} dyes. }, + Author = {Herbert Meier and Ralf Petermann}, + Date-Added = {2016-10-02 16:23:38 +0000}, + Date-Modified = {2016-10-08 17:37:01 +0000}, + Doi = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {dyes}, + Number = {29}, + Pages = {5475 - 5478}, + Title = {Near Infrared Dyes by Combination of Squaraine and Ferrocene Chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Volume = {41}, + Year = {2000}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403900008923}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0040-4039(00)00892-3}} + +@article{Mei97, + Author = {Meier, Herbert and Dullweber, Uta}, + Date-Added = {2016-10-02 16:22:45 +0000}, + Date-Modified = {2016-10-08 17:36:34 +0000}, + Doi = {10.1021/jo970284e}, + Eprint = {http://dx.doi.org/10.1021/jo970284e}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {4821-4826}, + Title = {Extension of the Squaraine Chromophore in Symmetrical Bis(Stilbenyl)Squaraines}, + Url = {http://dx.doi.org/10.1021/jo970284e}, + Volume = {62}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo970284e}} + +@article{Mei96, + Abstract = {We report on the synthesis of a novel type of squaraines (11a-f, 17c) in which the conjugation of the chromophore is extended by stilbene units. These pigments exhibit absorption bands which have their maxima at the end on the Vis region and reach partly into the NIR. }, + Author = {Herbert Meier and Uta Dullweber}, + Date-Added = {2016-10-02 16:20:05 +0000}, + Date-Modified = {2016-10-08 17:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {8}, + Pages = {1191--1194}, + Title = {Bis(stilbenyl)squaraines --- Novel Pigments with Extended Conjugation}, + Url = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Volume = {37}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/004040399502414X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4039(95)02414-X}} + +@misc{zzz-bset-2, + Date-Added = {2016-09-13 16:44:16 +0000}, + Date-Modified = {2017-01-18 03:30:47 +0000}, + Note = {At the $G_0W_0$ level, slightly less KS levels were corrected with $GW$ as only low-lying states have been considered. In all cases, all non-corrected KS energy levels are shifted rigidly in order to preserve the Kohn-Sham DFT spacing with the highest corrected virtual state.}} + +@article{Kon11b, + Author = {Konabe, S. and Watanabe, K.}, + Date-Added = {2016-09-13 07:28:10 +0000}, + Date-Modified = {2017-01-18 03:21:31 +0000}, + Doi = {10.1103/PhysRevB.83.045407}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jan}, + Numpages = {4}, + Pages = {045407}, + Publisher = {American Physical Society}, + Title = {Mechanism for Optical Activation of Dark Spin-Triplet Excitons in Hydrogenated Single-Walled Carbon Nanotubes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.045407}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.045407}} + +@article{Wan12c, + Author = {Shudong Wang and Jinlan Wang}, + Date-Added = {2016-09-13 07:27:18 +0000}, + Date-Modified = {2016-09-13 07:27:37 +0000}, + Doi = {10.1021/jp2125872}, + Eprint = {http://dx.doi.org/10.1021/jp2125872}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {10193--10197}, + Title = {Quasiparticle Energies and Optical Excitations in Chevron-Type Graphene Nanoribbon}, + Url = {http://dx.doi.org/10.1021/jp2125872}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp2125872}} + +@article{Li14d, + Author = {Li, Long-Hua and Kontsevoi, Oleg Y. and Freeman, Arthur J.}, + Date-Added = {2016-09-13 07:24:35 +0000}, + Date-Modified = {2017-01-18 03:21:50 +0000}, + Doi = {10.1103/PhysRevB.90.195203}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {8}, + Pages = {195203}, + Publisher = {American Physical Society}, + Title = {Electronic and Optical Excitations of the PTB7 Crystal: First-Principles GW-BSE Calculations}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.195203}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.195203}} + +@article{Len15, + Author = {Leng, Xia and Yin, Huabing and Liang, Dongmei and Ma, Yuchen}, + Date-Added = {2016-09-13 07:18:21 +0000}, + Date-Modified = {2017-01-18 03:23:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4930975}, + Eid = 114501, + Journal = {J. Chem. Phys.}, + Number = {11}, + Title = {Excitons and Davydov Splitting in Sexithiophene From First-Principles Many-Body Green's Function Theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/143/11/10.1063/1.4930975}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4930975}} + +@article{Van01, + Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and B{\"a}ssler, H.}, + Date-Added = {2016-09-13 07:09:46 +0000}, + Date-Modified = {2017-01-18 03:21:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1356015}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {6950--6957}, + Title = {Calculation of Excitonic Properties of Conjugated Polymers Using the Bethe--Salpeter Equation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/15/10.1063/1.1356015}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1356015}} + +@article{Jac16b, + Author = {Denis Jacquemin and Ivan Duchemin and Aymeric Blondel and Xavier Blase}, + Date-Added = {2016-09-12 12:27:40 +0000}, + Date-Modified = {2017-02-02 15:00:58 +0000}, + Doi = {10.1021/acs.jctc.6b00419}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3969--3981}, + Title = {Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00419}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00419}} + +@article{Bla16, + Author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan}, + Date-Added = {2016-09-12 12:20:25 +0000}, + Date-Modified = {2017-01-18 03:12:50 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4940139}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Title = {GW and Bethe-Salpeter Study of Small Water Clusters}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/3/10.1063/1.4940139}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4940139}} + +@article{Des13, + Author = {Despoja, V. and Lon\ifmmode \check{c}\else \v{c}\fi{}ari\ifmmode \acute{c}\else \'{c}\fi{}, I. and Mowbray, D. J. and Maru\ifmmode \check{s}\else \v{s}\fi{}i\ifmmode \acute{c}\else \'{c}\fi{}, L.}, + Date-Added = {2016-09-12 12:05:18 +0000}, + Date-Modified = {2017-01-18 03:23:00 +0000}, + Doi = {10.1103/PhysRevB.88.235437}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {235437}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra and Excitons of Organic Molecules Deposited on Substrates: ${G}_{0}{W}_{0}$-BSE Approach Applied to Benzene on Graphene and Metallic Substrates}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.235437}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.235437}} + +@article{Nie15, + Abstract = {Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT){,} which enjoys popularity due to its numerical efficiency and simple black-box character. It is well known{,} however{,} that TDDFT notoriously underestimates energies of charge-transfer excited states which are prominent in phosphorescent metal-organic compounds. In this study{,} we investigate whether TDDFT is providing a reliable description of the electronic properties in these systems. To this end{,} we compute 0-0 triplet state energies for a series of 17 pseudo-square planar platinum(ii) and pseudo-octahedral iridium(iii) complexes that are known to feature quite different localization characteristics ranging from ligand-centered (LC) to metal-to-ligand charge transfer (MLCT) transitions. The calculations are performed with conventional semi-local and hybrid functionals as well as with optimally tuned range-separated functionals that were recently shown to overcome the charge transfer problem in TDDFT. We compare our results against low temperature experimental data and propose a criterion to classify excited states based on wave function localization. In addition{,} singlet absorption energies and singlet-triplet splittings are evaluated for a subset of the compounds and are also validated against experimental data. Our results indicate that for the investigated complexes charge-transfer is much less pronounced than previously believed.}, + Author = {Niehaus, Thomas A. and Hofbeck, Thomas and Yersin, Hartmut}, + Date-Added = {2016-09-12 11:45:57 +0000}, + Date-Modified = {2017-01-18 03:06:34 +0000}, + Doi = {10.1039/C5RA12962A}, + Issue = {78}, + Journal = {RSC Adv.}, + Pages = {63318-63329}, + Publisher = {The Royal Society of Chemistry}, + Title = {Charge-Transfer Excited States in Phosphorescent Organo-Transition Metal Compounds: A Difficult Case for Time Dependent Density Functional Theory?}, + Url = {http://dx.doi.org/10.1039/C5RA12962A}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA12962A}} + +@article{And15, + Abstract = {Theoretical methods that were previously used to give a good quantitative description of the 31Bu state of trans-2{,}2[prime or minute]-bithiophene are applied to characterize the lowest triplet states of three bridged cis-2{,}2[prime or minute]-bithiophenes: 3{,}3[prime or minute]-cyclopentadithiophene (CPDT){,} 3{,}3[prime or minute]-dithienylpyrrole (DTP){,} and 3{,}3[prime or minute]-dithienylthiophene (DTT). By obtaining highly accurate reproductions of the phosphorescence spectra of all three compounds{,} we rationalize the observed vibronic activity{,} further explore the performance of the applied theoretical methods{,} and address the quality of the reported experimental spectra. Over the course of this study we have{,} first{,} characterized the changes in the electronic structures between the ground state and the lowest triplet state and{,} second{,} expressed the related geometrical differences in terms of the Huang-Rhys factors. The Huang-Rhys factors have then been used to generate theoretical emission spectra with vibronic resolution. The applied procedure has yielded quantitative reproductions of the previously reported experimental phosphorescence spectra of DTT and DTP. The experimental spectrum of CPDT{,} on the other hand{,} turned out to be considerably narrower and intensity-deficient in its low energy region when compared with the theoretical results. Our experimental reinvestigation of the CPDT phosphorescence has given a refined spectrum that is significantly wider than the previously reported one{,} and is in nearly quantitative agreement with the theoretical prediction. This enabled us to attribute the observed discrepancy to an experimental artifact associated with the sensitivity characteristics of the commonly used photomultipliers.}, + Author = {Andrzejak, Marcin and Szczepanik, Dariusz W. and Orzel, Lukasz}, + Date-Added = {2016-09-12 11:43:38 +0000}, + Date-Modified = {2017-01-18 03:08:02 +0000}, + Doi = {10.1039/C4CP03327B}, + Issue = {7}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5328--5337}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Lowest Triplet States of Bridged Cis-2{,}2[Prime or Minute]-Bithiophenes - Theory vs. Experiment}, + Url = {http://dx.doi.org/10.1039/C4CP03327B}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03327B}} + +@article{Mom16, + Author = {Mohammad R. Momeni and Alex Brown}, + Date-Added = {2016-09-12 11:40:46 +0000}, + Date-Modified = {2016-09-12 11:40:58 +0000}, + Doi = {10.1021/acs.jpca.6b02883}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Journal = {J. Phys. Chem. A}, + Number = {16}, + Pages = {2550--2560}, + Title = {A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications}, + Url = {http://dx.doi.org/10.1021/acs.jpca.6b02883}, + Volume = {120}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.6b02883}} + +@article{Ala07, + Author = {F. Alary and J.-L. Heully and L. Bijeire and and P. Vicendo}, + Date-Added = {2016-09-12 11:24:44 +0000}, + Date-Modified = {2016-09-12 11:27:42 +0000}, + Doi = {10.1021/ic062193i}, + Eprint = {http://dx.doi.org/10.1021/ic062193i}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3154--3165}, + Title = {Is the 3MLCT the Only Photoreactive State of Polypyridyl Complexes?}, + Url = {http://dx.doi.org/10.1021/ic062193i}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic062193i}} + +@article{Bru16, + Author = {Charlotte Br{\"u}ckner and Bernd Engels}, + Date-Added = {2016-09-12 11:15:25 +0000}, + Date-Modified = {2019-06-22 11:37:05 +0200}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {319--328}, + Title = {Benchmarking Singlet and Triplet Excitation Energies of Molecular Semiconductors for Singlet Fission: Tuning the Amount of HF Exchange and Adjusting Local Correlation to Obtain Accurate Functionals for Singlet--Triplet Gaps}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Volume = {482}, + Year = {2016}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010416305833}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2016.08.023}} + +@article{Hai16, + Author = {Diptarka Hait and Tianyu Zhu and David P. McMahon and Troy Van Voorhis}, + Date-Added = {2016-09-12 11:13:20 +0000}, + Date-Modified = {2016-09-12 11:28:23 +0000}, + Doi = {10.1021/acs.jctc.6b00426}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3353--3359}, + Title = {Prediction of Excited-State Energies and Singlet--Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn--Sham Approach}, + Url = {http://dx.doi.org/10.1021/acs.jctc.6b00426}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00426}} + +@article{Sun15, + Author = {Haitao Sun and Cheng Zhong and Jean-Luc Br{\'e}das}, + Date-Added = {2016-09-12 11:07:01 +0000}, + Date-Modified = {2016-09-12 11:28:12 +0000}, + Doi = {10.1021/acs.jctc.5b00431}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3851--3858}, + Title = {Reliable Prediction with Tuned Range-Separated Functionals of the Singlet--Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00431}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00431}} + +@inbook{Jac16a, + Address = {Cham}, + Author = {Jacquemin, Denis and Adamo, Carlo}, + Booktitle = {Density-Functional Methods for Excited States}, + Chapter = {8}, + Date-Added = {2016-09-12 11:03:09 +0000}, + Date-Modified = {2018-11-19 15:54:20 +0100}, + Doi = {10.1007/128\_2015\_638}, + Editor = {Ferr{\'e}, Nicolas and Filatov, Michael and Huix-Rotllant, Miquel}, + Isbn = {978-3-319-22081-9}, + Pages = {347--375}, + Publisher = {Springer International Publishing}, + Title = {Computational Molecular Electronic Spectroscopy with TD-DFT}, + Url = {http://dx.doi.org/10.1007/128\_2015\_638}, + Volume = {368}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_638}} + +@article{Con13, + Abstract = {Solar cell efficiency is limited because light at wavelengths shorter than the cell{\textquoteright}s absorption threshold does not channel any of its excess energy into the generated electricity. Congreve et al. (p. 334) have developed a method to harvest the excess energy in carbon-based absorbers through a process termed {\textquotedblleft}singlet fission.{\textquotedblright} In this process, high-energy photons propel two current carriers, rather than just one, by populating a singlet state that spontaneously divides into a pair of triplet states. Although it works in a functioning organic solar cell, the efficiency needs improving.Singlet exciton fission transforms a molecular singlet excited state into two triplet states, each with half the energy of the original singlet. In solar cells, it could potentially double the photocurrent from high-energy photons. We demonstrate organic solar cells that exploit singlet exciton fission in pentacene to generate more than one electron per incident photon in a portion of the visible spectrum. Using a fullerene acceptor, a poly(3-hexylthiophene) exciton confinement layer, and a conventional optical trapping scheme, we show a peak external quantum efficiency of (109 {\textpm} 1)\% at wavelength λ = 670 nanometers for a 15-nanometer-thick pentacene film. The corresponding internal quantum efficiency is (160 {\textpm} 10)\%. Analysis of the magnetic field effect on photocurrent suggests that the triplet yield approaches 200\% for pentacene films thicker than 5 nanometers.}, + Author = {Congreve, Daniel N. and Lee, Jiye and Thompson, Nicholas J. and Hontz, Eric and Yost, Shane R. and Reusswig, Philip D. and Bahlke, Matthias E. and Reineke, Sebastian and Van Voorhis, Troy and Baldo, Marc A.}, + Date-Added = {2016-09-12 09:33:11 +0000}, + Date-Modified = {2016-09-12 09:33:16 +0000}, + Doi = {10.1126/science.1232994}, + Eprint = {http://science.sciencemag.org/content/340/6130/334.full.pdf}, + Issn = {0036-8075}, + Journal = {Science}, + Number = {6130}, + Pages = {334--337}, + Publisher = {American Association for the Advancement of Science}, + Title = {External Quantum Efficiency Above 100\% in a Singlet-Exciton-Fission{\textendash}Based Organic Photovoltaic Cell}, + Url = {http://science.sciencemag.org/content/340/6130/334}, + Volume = {340}, + Year = {2013}, + Bdsk-Url-1 = {http://science.sciencemag.org/content/340/6130/334}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1232994}} + +@article{Cho14, + Abstract = {Four 2-(styryl)triphenylene derivatives (TSs) were synthesized for deep-blue dopant materials. By using a pyrene-containing compound{,} DMPPP{,} as the host{,} the TS-doped devices exhibited significant delayed fluorescence via triplet-triplet annihilation{,} providing the highest quantum efficiency of 10.2% and a current efficiency of 12.3 cd A-1.}, + Author = {Chou, P.-Y. and Chou, H.-H. and Chen, Y.-H. and Su, T.-H. and Liao, C.-Y. and Lin, H.-W. and Lin, W.-C. and Yen, H.-Y. and Chen, I.-C. and Cheng, C.-H.}, + Date-Added = {2016-09-12 09:29:37 +0000}, + Date-Modified = {2017-01-18 03:04:57 +0000}, + Doi = {10.1039/C4CC01851F}, + Issue = {52}, + Journal = {Chem. Commun.}, + Pages = {6869--6871}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient Delayed Fluorescence via Triplet-Triplet Annihilation for Deep-Blue Electroluminescence}, + Url = {http://dx.doi.org/10.1039/C4CC01851F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC01851F}} + +@article{Tao14, + Author = {Tao, Ye and Yuan, Kai and Chen, Ting and Xu, Peng and Li, Huanhuan and Chen, Runfeng and Zheng, Chao and Zhang, Lei and Huang, Wei}, + Date-Added = {2016-09-12 09:28:59 +0000}, + Date-Modified = {2016-09-12 09:28:59 +0000}, + Doi = {10.1002/adma.201402532}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {organic electronics, thermally activated delayed fluorescence, organic light-emitting diodes, sensors}, + Number = {47}, + Pages = {7931--7958}, + Title = {Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics}, + Url = {http://dx.doi.org/10.1002/adma.201402532}, + Volume = {26}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.201402532}} + +@article{Zha11d, + Abstract = {Triplet-triplet annihilation (TTA) is a promising upconversion approach due to its low excitation power density (solar light is sufficient){,} high upconversion quantum yield{,} readily tunable excitation/emission wavelength and strong absorption of excitation light. This review focuses on the reported TTA based upconversion examples{,} the challenges that are facing the developments of TTA upconversion and the design rationales for the triplet sensitizers and triplet acceptors.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Guo, Huimin}, + Date-Added = {2016-09-12 09:22:35 +0000}, + Date-Modified = {2017-01-18 03:04:34 +0000}, + Doi = {10.1039/C1RA00469G}, + Issue = {6}, + Journal = {RSC Adv.}, + Pages = {937-950}, + Publisher = {The Royal Society of Chemistry}, + Title = {Triplet-Triplet Annihilation Based Upconversion: From Triplet Sensitizers and Triplet Acceptors to Upconversion Quantum Yields}, + Url = {http://dx.doi.org/10.1039/C1RA00469G}, + Volume = {1}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00469G}} + +@book{Li15, + Date-Added = {2016-09-12 09:16:27 +0000}, + Date-Modified = {2016-09-12 09:18:11 +0000}, + Editor = {Li, Yongfang}, + Pages = {1--392}, + Publisher = {Springer}, + Series = {Lecture Notes in Chemistry}, + Title = {Organic Optoelectronic Materials}, + Year = {2015}} + +@article{Hue90, + Abstract = {The geometrical parameters concerning acetylene in the {\~A} state are derived: rCC = 1.375 {\AA}, rCH = 1.097 {\AA}, and HCH = 122.48$\,^{\circ}$. New rovibrational parameters of acetylene in the {\~A} state are provided or predicted. Axis-switching intensities are discussed on the basis of an extended formulation using the tensor algebra.}, + Author = {T.R Huet and M Godefroid and M Herman}, + Date-Added = {2016-09-01 15:40:25 +0000}, + Date-Modified = {2017-04-26 13:22:13 +0000}, + Doi = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Number = {1}, + Pages = {32--44}, + Title = {The {\~A} Electronic State of Acetylene: Geometry and Axis-Switching Effects}, + Url = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Volume = {144}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/002228529090306B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0022-2852(90)90306-B}} + +@article{Ven03, + Author = {Ventura, Elizete and Dallos, Michal and Lischka, Hans}, + Date-Added = {2016-09-01 15:31:43 +0000}, + Date-Modified = {2017-08-17 06:45:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1532312}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {1702--1713}, + Title = {The Valence-Excited States $T_1$--$T_4$ and $S_1$--$S_2$ of Acetylene: A High-Level MR-CISD and MR-AQCC Investigation of Stationary Points, Potential Energy Surfaces, and Surface Crossings}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Volume = {118}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/118/4/10.1063/1.1532312}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1532312}} + +@article{Mal98, + Abstract = {Valence and low-lying Rydberg states of acetylene (C2H2) are reexamined in the singlet as well as in the triplet manifold. The major goal of this work is a better understanding of the valence states that contribute to the low-energy electron-energy-loss spectrum recorded under conditions where transitions to triplet states are enhanced. An appropriate theoretical treatment of these states has to include the low-lying Rydberg states because of their energetic proximity to some of the valence states. The CASSCF/CASPT2 method provides a suitable framework for such a task. For some important states the geometry was optimized at the CASPT2 level to allow a comparison with the results of other highly accurate methods that have been applied to acetylene in the past.}, + Author = {Malsch, Karsten and Rebentisch, Rupert and Swiderek, Petra and Hohlneicher, Georg}, + Date-Added = {2016-09-01 15:22:36 +0000}, + Date-Modified = {2017-04-26 13:22:54 +0000}, + Doi = {10.1007/s002140050377}, + Issn = {1432-2234}, + Journal = {Theor. Chem. Acc.}, + Number = {1}, + Pages = {171--182}, + Title = {Excited States of Acetylene: A CASPT2 Study}, + Url = {http://dx.doi.org/10.1007/s002140050377}, + Volume = {100}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050377}} + +@article{Sta95, + Author = {Stanton, J. F. and Gauss, J. and Ishikawa, N. and Head-Gordon, M.}, + Date-Added = {2016-09-01 15:20:50 +0000}, + Date-Modified = {2017-04-26 13:22:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4160--4174}, + Title = {A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces}, + Volume = {103}, + Year = {1995}} + +@book{Her66, + Address = {London, UK}, + Author = {Herzberg, G.}, + Date-Added = {2016-09-01 14:50:30 +0000}, + Date-Modified = {2016-09-01 14:52:20 +0000}, + Publisher = {D. Van Nostrand Company}, + Title = {Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules}, + Year = {1966}} + +@article{Hol14, + Abstract = {The recently introduced synchrotron radiation-based Fourier transform spectroscopy has been employed to study the excited electronic states of thiophene. A highly resolved photoabsorption spectrum has been measured between [similar]5 and 12.5 eV{,} providing a wealth of new data. High-level ab initio computations have been performed using the second-order algebraic-diagrammatic construction (ADC(2)) polarization propagator approach{,} and the equation-of-motion coupled-cluster (EOM-CC) method at the CCSD and CC3 levels{,} to guide the assignment of the spectrum. The adiabatic energy corrections have been evaluated{,} thereby extending the theoretical study beyond the vertical excitation picture and leading to a significantly improved understanding of the spectrum. The low-lying [small pi] [rightward arrow] [small pi]* and [small pi] [rightward arrow] [sigma]* transitions result in prominent broad absorption bands. Two strong Rydberg series converging onto the [X with combining tilde] 2A2 state limit have been assigned to the 1a2 [rightward arrow] npb11B2 and the 1a2 [rightward arrow] nda21A1 transitions. A second{,} and much weaker{,} d-type series has been assigned to the 1a2 [rightward arrow] ndb11B2 transitions. Excitation into some of the Rydberg states belonging to the two strong series gives rise to vibrational structure{,} most of which has been interpreted in terms of excitations of the totally symmetric [small nu]4 and [small nu]8 modes. One Rydberg series{,} assigned to the 3b1 [rightward arrow] nsa11B1 transitions{,} has been identified converging onto the A 2B1 state limit{,} and at higher energies Rydberg states converging onto the [B with combining tilde] 2A1 state limit could be identified. The present spectra reveal highly irregular vibrational structure in certain low energy absorption bands{,} and thus provide a new source of information for the rapidly developing studies of excited state non-adiabatic dynamics and photochemistry.}, + Author = {Holland, D. M. P. and Trofimov, A. B. and Seddon, E. A. and Gromov, E. V. and Korona, T. and de Oliveira, N. and Archer, L. E. and Joyeux, D. and Nahon, L.}, + Date-Added = {2016-09-01 01:57:12 +0000}, + Date-Modified = {2019-10-02 22:47:30 +0200}, + Doi = {10.1039/C4CP02420F}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {21629-21644}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited Electronic States of Thiophene: High Resolution Photoabsorption Fourier Transform Spectroscopy and \emph{ab initio} Calculations}, + Url = {http://dx.doi.org/10.1039/C4CP02420F}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02420F}} + +@article{Fan09, + Author = {Fang, Qiu and Zhang, Feng and Shen, Lin and Fang, Wei-Hai and Luo, Yi}, + Date-Added = {2016-08-28 21:15:39 +0000}, + Date-Modified = {2017-05-27 16:33:08 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3253048}, + Eid = 164306, + Journal = {J. Chem. Phys.}, + Number = {16}, + Title = {Photodissociation of Phosgene: Theoretical Evidence for the Ultrafast and Synchronous Concerted Three-Body Process}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/16/10.1063/1.3253048}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3253048}} + +@article{Lom70, + Author = {Lombardi, John R.}, + Date-Added = {2016-08-28 20:48:53 +0000}, + Date-Modified = {2017-05-03 05:03:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1672915}, + Journal = JCP, + Number = {12}, + Pages = {6126-6129}, + Title = {5142 \AA\ Transition in Thiophosgene ($\pi^\star \leftarrow n$); Rotational Analysis and Excited-State Structure}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Volume = {52}, + Year = {1970}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/52/12/10.1063/1.1672915}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1672915}} + +@article{Lin05, + Author = {Ling Lin and Feng Zhang and Wan-Jian Ding and Wei-Hai Fang and Ruo-Zhuang Liu}, + Date-Added = {2016-08-28 20:39:47 +0000}, + Date-Modified = {2017-01-05 09:23:21 +0000}, + Doi = {10.1021/jp046000t}, + Eprint = {http://dx.doi.org/10.1021/jp046000t}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {554--561}, + Title = {Striving To Understand the Photophysics and Photochemistry of Thiophosgene:  A Combined CASSCF and MR--CI Study}, + Url = {http://dx.doi.org/10.1021/jp046000t}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp046000t}} + +@article{Fuj05, + Abstract = {A line-by-line rotational analysis of a selected group of bands in the high-resolution A Ëœ 1 A 2 ( n Ï€ ∗ ) ↠X Ëœ 1 A 1 fluorescence excitation spectrum has been carried out to derive the structure of thiophosgene in the {\~A}1A2(nπ∗) or \{S1\} electronic state. The fit of the rotational line structure yields changes of +0.094 {\AA} for the \{CS\} bond relative to the \{S0\} value of 1.600 and --0.007 {\AA} for the \{CCl\} bond (1.727 {\AA}). The ClCCl bond angle increases by +6.4$\,^{\circ}$ (111.2$\,^{\circ}$) while the out-of-plane angle advances to 23.9$\,^{\circ}$. The in-plane a- and b-principal axes are susceptible to axis-switching mediated by chlorine 35--37 isotope substitution and also by excitation to the {\~A} state. In the X Ëœ or \{S0\} ground state, the a-axis lies along the \{CS\} bond for the 35Cl2CS isotopomer and switches under chlorine isotope substitution in 37Cl2CS to the in-plane perpendicular direction. Electronic excitation also induces a/b axis-switching giving rise to anomalous rotational line intensities in the centers of the 35Cl2CS bands. }, + Author = {Takashige Fujiwara and Edward C. Lim and John Kodet and Richard H. Judge and David C. Moule}, + Date-Added = {2016-08-28 20:26:11 +0000}, + Date-Modified = {2017-05-10 17:44:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jms.2005.05.003}, + Issn = {0022-2852}, + Journal = {J. Mol. Spectrosc.}, + Keywords = {High-resolution fluorescence excitation spectrum}, + Number = {2}, + Pages = {331--340}, + Title = {The Isotopic Dependence of Axes Switching in Thiophosgene Induced by $A^1A_2 (n\pi^*) \leftarrow X^1A_1$ Electronic Excitation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Volume = {232}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022285205000949}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jms.2005.05.003}} + +@article{Bra65, + Author = {Brand, J. C. D. and Callomon, J. H. and Moule, D. C. and Tyrrell, J. and Goodwin, T. H.}, + Date-Added = {2016-08-28 20:20:42 +0000}, + Date-Modified = {2017-05-27 17:29:37 +0000}, + Doi = {10.1039/TF9656102365}, + Issue = {0}, + Journal = {Trans. Faraday Soc.}, + Pages = {2365-2382}, + Publisher = {The Royal Society of Chemistry}, + Title = {The 5340 \AA\ Band System of Thiocarbonyl Chloride}, + Url = {http://dx.doi.org/10.1039/TF9656102365}, + Volume = {61}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/TF9656102365}} + +@article{Sta96, + Author = {Stanton, J. F. and Gauss, J.}, + Date-Added = {2016-08-28 18:15:06 +0000}, + Date-Modified = {2017-06-09 11:32:42 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9859--9869}, + Title = {The First Excited Singlet State of s-Tetrazine: A Theoretical Analysis of Some Outstanding Questions}, + Volume = {104}, + Year = {1996}} + +@article{Inn81, + Author = {Innes, K. K. and Brumbaugh, D. V.}, + Date-Added = {2016-08-28 18:01:53 +0000}, + Date-Modified = {2016-08-28 18:02:57 +0000}, + Journal = {Chem. Phys.}, + Pages = {439--442}, + Title = {Franck-Condon Analysis of Visible Absorption of s-Tetrazine Vapor}, + Volume = {59}, + Year = {1981}} + +@article{Job78, + Author = {Job, V. A. and Innes, K. K.}, + Date-Added = {2016-08-28 17:59:06 +0000}, + Date-Modified = {2016-08-28 20:26:57 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {299-311}, + Title = {The Geometric Structure of s-Tetrazine and Its Change on Electronic Excitation}, + Volume = {71}, + Year = {1978}} + +@article{Sma77, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:52:10 +0000}, + Date-Modified = {2017-08-17 06:44:04 +0000}, + Journal = {J. Mol. Spectrosc.}, + Number = {3}, + Pages = {375--388}, + Title = {The Fluorescence Excitation Spectrum of s-Tetrazine Cooled in a Supersonic Free Jet}, + Volume = {66}, + Year = {1977}} + +@article{Sma78, + Author = {Smalley, R. E. and Wharton, L. and Levy, D. H. and Chandler, D. W.}, + Date-Added = {2016-08-28 17:44:06 +0000}, + Date-Modified = {2016-08-28 17:45:06 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {2487--2491}, + Title = {Fluorescence excitation spectrum of stetrazine cooled in a supersonic free jet: Van der waals complexes and isotopic species}, + Volume = {68}, + Year = {1978}} + +@article{Mey74, + Author = {Meyling, J. H. and van der Werf, R. P. and Wiersma, D. A.}, + Date-Added = {2016-08-28 17:33:22 +0000}, + Date-Modified = {2016-08-28 17:34:57 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {364--372}, + Title = {Excited State Geometry of and Radiationless Processes in The Lowest $B_{3u}$ (n$\pi^\star$) Singlet State of s-Tetrazine}, + Volume = {28}, + Year = {1974}} + +@article{Jag12, + Author = {Jagau, Thomas-C. and Gauss, J{\"u}rgen}, + Date-Added = {2016-08-28 16:27:50 +0000}, + Date-Modified = {2017-04-26 13:08:36 +0000}, + Journal = {Chem. Phys.}, + Pages = {73--87}, + Title = {Ground and Excited State Geometries via Mukherjee's Multireference Coupled-Cluster Method}, + Volume = {401}, + Year = {2012}} + +@article{Karp86, + Abstract = {The electronic ground state and the first valence excited states of diacetylene (3Σ+u, 1,3Δu, 1,3Σ--u) are investigated with the aid of ab initio methods applying basis sets of double-zeta and triple-zeta + d quality. SCF, SCF CI, and MC SCF CI methods have been applied. We report equilibrium geometries, vertical and adiabatic excitation energies, and discuss two-dimensional bending potentials in detail. Both C2h- and C2v-type structures are considered. For the lowest singlet states harmonic vibrational analysis of totally symmetric modes has been carried out. Previous experimental assignments of singlet excited states of diacetylene are essentially confirmed in this study and new results on the energetics of triplet excited states are reported.}, + Author = {Alfred Karpfen and Hans Lischka}, + Date-Added = {2016-08-20 09:23:29 +0000}, + Date-Modified = {2017-06-27 11:32:05 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {91--102}, + Title = {Ab Initio Calculations on the Excited States of $\pi$-Systems. II. Valence Excitations in Diacetylene}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Volume = {102}, + Year = {1986}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010486851205}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(86)85120-5}} + +@article{Ban92, + Author = {Ralph E. Bandy and Chitra Lakshminarayan and Timothy S. Zwier}, + Date-Added = {2016-08-20 09:12:13 +0000}, + Date-Modified = {2017-06-04 18:15:00 +0000}, + Doi = {10.1021/j100192a030}, + Eprint = {http://dx.doi.org/10.1021/j100192a030}, + Journal = {J. Phys. Chem.}, + Number = {13}, + Pages = {5337--5343}, + Title = {Spectroscopy and Photophysics of the $^1\Delta \leftarrow ^1\Sigma_g^+$ Transition of Jet-Cooled C$_4$H$_2$, C$_4$HD, and C$_4$D$_2$}, + Url = {http://dx.doi.org/10.1021/j100192a030}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100192a030}} + +@article{Har77, + Author = {Hardwick, J. L. and Ramsay, D. A.}, + Date-Added = {2016-08-20 09:06:22 +0000}, + Date-Modified = {2016-08-20 09:07:25 +0000}, + Journal = {Chem. Phys. Lett.}, + Number = {3}, + Pages = {399--401}, + Title = {The Near Ultraviolet Band System of Diacetylene}, + Volume = {48}, + Year = {1977}} + +@article{Fis03, + Author = {G. Fischer and I. G. Ross}, + Date-Added = {2016-08-20 08:59:21 +0000}, + Date-Modified = {2017-06-27 11:32:39 +0000}, + Doi = {10.1021/jp034966j}, + Eprint = {http://dx.doi.org/10.1021/jp034966j}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10631--10636}, + Title = {Electronic Spectrum of Dicyanoacetylene. 1. Calculations of the Geometries and Vibrations of Ground and Excited States of Diacetylene, Cyanoacetylene, Cyanogen, Triacetylene, Cyanodiacetylene, and Dicyanoacetylene}, + Url = {http://dx.doi.org/10.1021/jp034966j}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp034966j}} + +@article{Koh03, + Author = {K{\"o}hn, Andreas and H{\"a}ttig, Christof}, + Date-Added = {2016-08-14 13:20:25 +0000}, + Date-Modified = {2017-04-26 13:05:54 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1597635}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5021--5036}, + Title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597635}} + +@article{Dal01, + Author = {Dallos, Michal and M\"uller, Thomas and Lischka, Hans and Shepard, Ron}, + Date-Added = {2016-08-14 10:32:27 +0000}, + Date-Modified = {2017-04-26 13:30:47 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1331107}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {746-757}, + Title = {Geometry Optimization of Excited Valence States of Formaldehyde Using Analytical Multireference Configuration Interaction Singles and Doubles and Multireference Averaged Quadratic Coupled-Cluster Gradients, and the Conical Intersection Formed by the 1 $^1B_1(\sigma-\pi^*)$ and 2$^1A_1(\pi-\pi^*)$ States}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/114/2/10.1063/1.1331107}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1331107}} + +@article{Clo83, + Author = {Clouthier, D. J. and Ramsay, D. A.}, + Date-Added = {2016-08-14 10:04:44 +0000}, + Date-Modified = {2016-08-14 10:05:31 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {31--58}, + Title = {The Spectroscopy of Formaldehyde and Thioformaldehyde}, + Volume = {34}, + Year = {1983}} + +@article{Gwa99, + Author = {Gwaltney, Steven R. and Bartlett, Rodney J.}, + Date-Added = {2016-08-13 14:17:18 +0000}, + Date-Modified = {2017-04-26 13:05:21 +0000}, + Doi = {http://dx.doi.org/10.1063/1.478085}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {62--71}, + Title = {Gradients for the Partitioned Equation-Of-Motion Coupled-Cluster Method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/110/1/10.1063/1.478085}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.478085}} + +@article{Ang05, + Author = {Celestino Angeli and Stefano Borini and Lara Ferrighi and Renzo Cimiraglia}, + Date-Added = {2016-08-13 14:06:14 +0000}, + Date-Modified = {2016-08-13 14:06:26 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: \{THEOCHEM\}}, + Keywords = {CASSCF}, + Number = {1--3}, + Pages = {55--69}, + Title = {A \{CASSCF\} theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Volume = {718}, + Year = {2005}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128004009704}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2004.12.017}} + +@article{Hub81, + Author = {Hubbard, L. M. and Bocian, D. F. and Birge, R. R.}, + Date-Added = {2016-08-13 13:46:33 +0000}, + Date-Modified = {2017-06-27 11:25:57 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {3313--3320}, + Title = {The Nature of the $^1n\pi^\star \leftarrow S_0$ Transition. 4. The First Excited Singlet State of Acetaldehyde}, + Volume = {103}, + Year = {1981}} + +@article{Yam04d, + Author = {Naoko Yamamoto and Fernando Bernardi and Andrea Bottoni and Massimo Olivucci and Michael A. Robb and Sarah Wilsey}, + Date-Added = {2016-08-13 07:32:27 +0000}, + Date-Modified = {2016-08-13 07:32:44 +0000}, + Doi = {10.1021/ja00084a052}, + Eprint = {http://dx.doi.org/10.1021/ja00084a052}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {2064-2074}, + Title = {Mechanism of Carbene Formation from the Excited States of Diazirine and Diazomethane: An MC-SCF Study}, + Url = {http://dx.doi.org/10.1021/ja00084a052}, + Volume = {116}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja00084a052}} + +@article{Ogi69, + Author = {Ogilvie, J. F.}, + Date-Added = {2016-08-13 05:51:58 +0000}, + Date-Modified = {2017-04-26 13:29:24 +0000}, + Doi = {10.1111/j.1751-1097.1969.tb05910.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {1}, + Pages = {65--89}, + Publisher = {Blackwell Publishing Ltd}, + Title = {A Spectroscopic Study of the Phorodecomposition of Diazomethane}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}, + Volume = {9}, + Year = {1969}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1969.tb05910.x}} + +@article{Bir77, + Author = {Birss, F. W. and Braund, D. B. and Cole, A. R. H. and Engleman Jr, R. and Green, A. A. and Japar, S. M. and Nanes, R. and Orr, B. J. and Ramsay, D. A. and Szyszka, J.}, + Date-Added = {2016-08-12 21:41:03 +0000}, + Date-Modified = {2017-06-27 11:43:28 +0000}, + Journal = {Can. J. Phys.}, + Number = {5}, + Pages = {390--395}, + Title = {The 4550 {\AA} Band System of Glyoxal. IV. Vibration--Rotational Analyses for 11 Bands of $^{13}$C$_2$H$_2$O$_2$ and Determination of Molecular Geometries}, + Volume = {55}, + Year = {1977}} + +@article{Pad67, + Author = {Padlus, J. and Ramsay, D. A.}, + Date-Added = {2016-08-12 21:27:35 +0000}, + Date-Modified = {2017-06-27 11:42:29 +0000}, + Journal = {Can. J. Phys.}, + Pages = {1389--1412}, + Title = {The 4550 {\AA} Band System of Glyoxal I. Rotational Analyses of the (0-0) Bands for C$_2$H$_2$O$_2$, C$_2$HDO$_2$, and C$_2$D$_2$O$_2$}, + Volume = {45}, + Year = {1967}} + +@article{Sta97, + Author = {John F. Stanton and Jurgen Gauss}, + Date-Added = {2016-08-12 21:20:41 +0000}, + Date-Modified = {2016-08-12 21:20:59 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Harmonic frequencies}, + Number = {8}, + Pages = {1153--1162}, + Title = {Ab Initio and Ab Initio Derived Force Fields: State of the Science Theoretical study of electronically excited cis- and trans-glyoxal}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Volume = {53}, + Year = {1997}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142596018665}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(96)01866-5}} + +@article{Sah06, + Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2016-08-12 21:18:15 +0000}, + Date-Modified = {2019-07-15 11:14:50 +0200}, + Doi = {http://dx.doi.org/10.1063/1.2200344}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014316}, + Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: Geometries and Electronic Spectra}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/1/10.1063/1.2200344}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2200344}} + +@article{Ern78, + Abstract = {The vapour phase absorption spectrum of nitrosomethane in the 600-720 nm region has been re-examined. The overall complexity of the spectrum is shown to be due to a conformational change from the eclipsed ground state to a staggered excited state. The prominent torsional features have been reassigned and are found to be consistent with a barrier of 500 +/- 100 cm to internal rotation in the excited state. Progressions of 390 and 1420 cm have been assigned to the CNO bending and NO stretching modes in the excited state. Only one electronic absorption system with a Franck-Condon forbidden origin at 694.1 nm corresponding to the [double prime]a[dagger]?[prime or minute]({,} *) transition has been observed.The geometry changes accompanying electronic excitation have been estimated using calculations for the [double prime] state. A substantial lengthening of the CN and NO bonds{,} a widening of their bond angle and a change in the phase of the torsional barrier are predicted.}, + Author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim}, + Date-Added = {2016-08-12 16:32:27 +0000}, + Date-Modified = {2017-05-03 05:02:05 +0000}, + Doi = {10.1039/F29787402286}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Faraday Trans. 2}, + Pages = {2286--2294}, + Publisher = {The Royal Society of Chemistry}, + Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region}, + Url = {http://dx.doi.org/10.1039/F29787402286}, + Volume = {74}, + Year = {1978}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}} + +@article{Dol04b, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:20:41 +0000}, + Date-Modified = {2017-08-31 08:37:43 +0000}, + Doi = {10.1002/qua.10683}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Number = {3}, + Pages = {193--201}, + Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, + Url = {http://dx.doi.org/10.1002/qua.10683}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}} + +@article{Dol04, + Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, + Date-Added = {2016-08-12 16:11:49 +0000}, + Date-Modified = {2017-05-03 05:00:17 +0000}, + Doi = {10.1002/qua.10745}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, + Number = {6}, + Pages = {589--597}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, + Url = {http://dx.doi.org/10.1002/qua.10745}, + Volume = {96}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}} + +@article{Hol63, + Abstract = {The extreme similarity between acrolein and glyoxal both in electronic structure and moments of inertia is reflected in their π∗ ↠n electronic transitions which have their origins at about 3860 {\AA} and 4551 {\AA} respectively. The origin band of acrolein is predissociated to the extent that the J-atructure is so much broadened as to be unobserved. From the rotational structure which is observed, it can be deduced that an increase of 3$\,^{\circ}$ in the ∠CCC and ∠CCO is most likely to occur in the excited state. In the vibrational structure, four members of a progression m a vibration with a frequency of about 1270 cm--1 are active. This vibration has long been attributed to a Cî—»O stretching mode and an increase of the Cî—»O and Cî—»=C bond lengths by 0̃·1 {\AA} coupled with a similar decrease in the C-C bond length is proposed to account for this progression, the strong activity of the Cî—»C stretching mode and the change in IA. Another weaker electronic system whose origin band is at about 4059 {\AA} has been photographed. The bands are probably hybrids with the transition moment in the plane of the molecule. This system may represent a triplet ↠singlet transition.}, + Author = {J.M. Hollas}, + Date-Added = {2016-08-12 14:10:32 +0000}, + Date-Modified = {2019-07-15 14:11:08 +0200}, + Doi = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}, + Issn = {0371-1951}, + Journal = {Spectrochim. Acta}, + Number = {9}, + Pages = {1425--1441}, + Title = {The Electronic Absorption Spectrum of Acrolein Vapour}, + Url = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Volume = {19}, + Year = {1963}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0371195163800041}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0371-1951(63)80004-1}} + +@article{Pag03, + Author = {Page, Christopher S. and Olivucci, Massimo}, + Date-Added = {2016-08-12 14:00:48 +0000}, + Date-Modified = {2017-04-26 13:27:18 +0000}, + Doi = {10.1002/jcc.10145}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {second-order perturbation-theory, electronically excited state, potential energy surface, geometry optimization, conical intersection}, + Number = {3}, + Pages = {298--309}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules}, + Url = {http://dx.doi.org/10.1002/jcc.10145}, + Volume = {24}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10145}} + +@article{Gua13, + Author = {Riccardo Guareschi and Claudia Filippi}, + Date-Added = {2016-08-12 13:32:33 +0000}, + Date-Modified = {2016-08-12 13:32:47 +0000}, + Doi = {10.1021/ct400876y}, + Eprint = {http://dx.doi.org/10.1021/ct400876y}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5513--5525}, + Title = {Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo}, + Url = {http://dx.doi.org/10.1021/ct400876y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400876y}} + +@misc{zzz-dip-1, + Date-Added = {2016-07-01 06:42:21 +0000}, + Date-Modified = {2016-07-01 06:52:38 +0000}, + Note = {MAE obtained by considering the 17 molecules for which GS dipole moments have been reported in both Refs. \citenum{Sch08} and \citenum{Sil10b}, i.e., cyclopropene, cyclopentadiene, norbornadiene, furan, pyrrole, imidazole, pyridine, pyrimidine, pyridazine, formaldehyde, acetone, formamide, acetamide, propanamide, cytosine, thymine and uracil.}} + +@misc{zzz-dip-2, + Date-Added = {2016-07-01 06:33:55 +0000}, + Date-Modified = {2016-07-01 06:51:45 +0000}, + Note = {MAE obtained by considering the dipole moments of the lowest ES of each symmetry for the same 17 molecules (40 values) and removing only one outlier (2 $A'$ of formamide). For this outlier, the CC2 and CAS-PT2 ES dipoles differ by more than 4 D. By conserving this value in the statistic, a CC2/CAS-PT2 MAE of 0.52 D is reached (41 ES dipoles).}} + +@article{Chr95b, + Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:13:45 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470315}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7429-7441}, + Title = {Response Functions in the CC3 Iterative Triple Excitation Model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}} + +@article{Koc90, + Author = {Koch, Henrik and J{\o}rgensen, Poul}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2017-04-26 13:10:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.458814}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {3333--3344}, + Title = {Coupled Cluster Response Functions}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Volume = {93}, + Year = {1990}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/93/5/10.1063/1.458814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.458814}} + +@article{Koc97, + Author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve}, + Date-Added = {2016-06-11 14:05:53 +0000}, + Date-Modified = {2018-03-02 03:55:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.473322}, + Journal = {J. Chem. Phys.}, + Number = {5}, + Pages = {1808--1818}, + Title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Volume = {106}, + Year = {1997}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.473322}} + +@article{Sau15, + Author = {Stephan P.A. Sauer and Henrik F. Pitzner-Frydendahl and Mogens Buse and Hans J{\o}rgen Aa. Jensen and Walter Thiel}, + Date-Added = {2016-06-11 13:37:29 +0000}, + Date-Modified = {2017-01-18 03:24:20 +0000}, + Doi = {10.1080/00268976.2015.1048320}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Journal = {Mol. Phys.}, + Number = {13-14}, + Pages = {2026--2045}, + Title = {Performance of SOPPA-Based Methods in the Calculation of Vertical Excitation Energies and Oscillator Strengths}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1048320}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1048320}} + +@article{Fal09, + Author = {Heidi H. Falden and Kasper R. Falster-Hansen and Keld L. Bak and Sten Rettrup and Stephan P. A. Sauer}, + Date-Added = {2016-06-11 13:35:25 +0000}, + Date-Modified = {2016-06-11 13:35:42 +0000}, + Doi = {10.1021/jp9037123}, + Eprint = {http://dx.doi.org/10.1021/jp9037123}, + Journal = {J. Phys. Chem. A}, + Number = {43}, + Pages = {11995--12012}, + Title = {Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons}, + Url = {http://dx.doi.org/10.1021/jp9037123}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9037123}} + +@article{Bak00, + Author = {Bak, Keld L. and Koch, Henrik and Oddershede, Jens and Christiansen, Ove and Sauer, Stephan P. A.}, + Date-Added = {2016-06-11 13:35:20 +0000}, + Date-Modified = {2018-07-26 08:12:38 +0000}, + Doi = {http://dx.doi.org/10.1063/1.480963}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {4173--4185}, + Title = {Atomic Integral Driven Second Order Polarization Propagator Calculations of the Excitation Spectra of Naphthalene and Anthracene}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Volume = {112}, + Year = {2000}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480963}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.480963}} + +@unpublished{zzz-tdrev-4, + Date-Added = {2016-06-06 06:09:16 +0000}, + Date-Modified = {2016-06-06 06:09:16 +0000}, + Note = {Let us also point out that studies coupling TD-DFT to molecular mechanics have still an hard time in treating the optimization of the QM part in its excited-state.}} + +@article{San16b, + Author = {Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2016-05-27 12:30:03 +0000}, + Date-Modified = {2016-10-11 07:18:29 +0000}, + Doi = {10.1002/wcms.1260}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {5}, + Pages = {460--486}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory}, + Url = {http://dx.doi.org/10.1002/wcms.1260}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}} + +@article{Maa15, + Author = {Maar, Ryan R. and Barbon, Stephanie M. and Sharma, Neha and Groom, Hilary and Luyt, Leonard G. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:33:23 +0000}, + Date-Modified = {2016-05-27 09:35:14 +0000}, + Doi = {10.1002/chem.201502821}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Pages = {15589--15599}, + Title = {Evaluation of Anisole-Substituted Boron Difluoride Formazanate Complexes for Fluorescence Cell Imaging}, + Url = {http://dx.doi.org/10.1002/chem.201502821}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201502821}} + +@article{Hes15, + Abstract = {Electrochemiluminescence (ECL) of a boron difluoride formazanate dye was investigated in the presence of tri-n-propylamine as a reductive co-reactant. The ECL mechanism was studied using ECL-voltage curves{,} spooling ECL{,} and accumulative ECL spectroscopy. The ECL occurs at 724 nm by three distinct{,} voltage-dependent mechanisms of light emission.}, + Author = {Hesari, Mahdi and Barbon, Stephanie M. and Staroverov, Viktor N. and Ding, Zhifeng and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:30:14 +0000}, + Date-Modified = {2016-05-27 09:30:18 +0000}, + Doi = {10.1039/C4CC10038G}, + Issue = {18}, + Journal = {Chem. Commun.}, + Pages = {3766-3769}, + Publisher = {The Royal Society of Chemistry}, + Title = {Efficient electrochemiluminescence of a readily accessible boron difluoride formazanate dye}, + Url = {http://dx.doi.org/10.1039/C4CC10038G}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC10038G}} + +@article{Bar15c, + Abstract = {One of the most common strategies for the production of molecular materials with optical properties in the far-red/near-IR regions of the electromagnetic spectrum is their incorporation into dimeric architectures. In this paper{,} we describe the synthesis and characterization (1H{,} 11B{,} 13C and 19F NMR spectroscopy{,} IR and UV-vis absorption and emission spectroscopy{,} mass spectrometry and X-ray crystallography) of the first examples of boron difluoride (BF2) formazanate dimers. Specifically{,} the properties of meta- and para-substituted benzene-bridged dimers p-10 and m-10 were compared to closely related boron difluoride triphenyl formazanate complex 11 in order to assess the effect of electronic conjugation and cross conjugation on their light absorption/emission and electrochemical properties. While the properties of cross-conjugated dimer m-10 did not differ significantly from those of monomer 11{,} conjugated dimer p-10 exhibited red-shifted absorption and emission maxima and was easier to reduce electrochemically to its bis radical anion and bis dianion form compared to monomer 11. Both dimers are weakly emissive in the far-red/near-IR and exhibited large Stokes shifts (>110 nm{,} 3318 cm-1). Unlike a closely related para-substituted benzene-bridged boron dipyrromethene (BODIPY) dimer{,} the emission quantum yields measured for the BF2 formazanate dimers exceeded those observed for monomeric analogues.}, + Author = {Barbon, Stephanie M. and Price, Jacquelyn T. and Yogarajah, Umesh and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:29:20 +0000}, + Date-Modified = {2016-05-27 09:29:31 +0000}, + Doi = {10.1039/C5RA09505K}, + Issue = {69}, + Journal = {RSC Adv.}, + Pages = {56316--56324}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and characterization of conjugated/cross-conjugated benzene-bridged boron difluoride formazanate dimers}, + Url = {http://dx.doi.org/10.1039/C5RA09505K}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5RA09505K}} + +@article{Bar14d, + Author = {Stephanie M. Barbon and Jacquelyn T. Price and Pauline A. Reinkeluers and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:28:21 +0000}, + Date-Modified = {2016-06-03 06:05:38 +0000}, + Doi = {10.1021/ic5016912}, + Eprint = {http://dx.doi.org/10.1021/ic5016912}, + Journal = {Inorg. Chem.}, + Pages = {10585--10593}, + Title = {Substituent-Dependent Optical and Electrochemical Properties of Triarylformazanate Boron Difluoride Complexes}, + Url = {http://dx.doi.org/10.1021/ic5016912}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic5016912}} + +@article{Bar14c, + Author = {Barbon, Stephanie M. and Reinkeluers, Pauline A. and Price, Jacquelyn T. and Staroverov, Viktor N. and Gilroy, Joe B.}, + Date-Added = {2016-05-27 09:26:26 +0000}, + Date-Modified = {2016-05-27 09:35:37 +0000}, + Doi = {10.1002/chem.201404297}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, density functional calculations, electrochemistry, emission spectroscopy, X-ray diffraction}, + Pages = {11340--11344}, + Publisher = {WILEY-VCH Verlag}, + Title = {Structurally Tunable 3-Cyanoformazanate Boron Difluoride Dyes}, + Url = {http://dx.doi.org/10.1002/chem.201404297}, + Volume = {20}, + Year = {2014}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201404297}} + +@article{Bar15b, + Author = {Stephanie M. Barbon and Viktor N. Staroverov and Joe B. Gilroy}, + Date-Added = {2016-05-27 09:23:54 +0000}, + Date-Modified = {2016-06-03 06:05:33 +0000}, + Doi = {10.1021/acs.joc.5b00620}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Journal = {J. Org. Chem.}, + Pages = {5226--5235}, + Title = {Effect of Extended Ï€ Conjugation on the Spectroscopic and Electrochemical Properties of Boron Difluoride Formazanate Complexes}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00620}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00620}} + +@article{Cha14f, + Abstract = {Mono(formazanate) boron difluoride complexes (LBF2){,} which show remarkably facile and reversible ligand-based redox-chemistry{,} were synthesized by transmetallation of bis(formazanate) zinc complexes with boron trifluoride. The one-electron reduction product [LBF2]-[Cp2Co]+ and a key intermediate for the transmetallation reaction{,} the six-coordinate zinc complex (L(BF3))2Zn were isolated and fully characterized.}, + Author = {Chang, M.-C. and Otten, E.}, + Date-Added = {2016-05-27 08:59:58 +0000}, + Date-Modified = {2016-05-27 09:00:13 +0000}, + Doi = {10.1039/C4CC03244F}, + Issue = {56}, + Journal = {Chem. Commun.}, + Pages = {7431--7433}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands}, + Url = {http://dx.doi.org/10.1039/C4CC03244F}, + Volume = {50}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CC03244F}} + +@article{Tam14, + Author = {Ingrid-Suzy Tamgho and Abed Hasheminasab and James T. Engle and Victor N. Nemykin and Christopher J. Ziegler}, + Date-Added = {2016-05-27 08:57:55 +0000}, + Date-Modified = {2016-05-27 09:35:02 +0000}, + Doi = {10.1021/ja502477a}, + Eprint = {http://dx.doi.org/10.1021/ja502477a}, + Journal = {J. Am. Chem. Soc.}, + Pages = {5623--5626}, + Title = {A New Highly Fluorescent and Symmetric Pyrrole--BF2 Chromophore: BOPHY}, + Url = {http://dx.doi.org/10.1021/ja502477a}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja502477a}} + +@article{Cha16, + Abstract = {The synthesis of a series of (formazanate)boron difluorides and their 1-electron reduction products is described. The neutral compounds are fluorescent with large Stokes shifts. DFT calculations suggest that a large structural reorganization accompanies photoexictation and accounts for the large Stokes shift. Reduction of the neutral boron difluorides occurs at the ligand and generates the corresponding radical anions. These complexes are non-fluorescent{,} allowing switching of the emission by changing the ligand oxidation state.}, + Author = {Chang, M.-C. and Chantzis, A. and Jacquemin, D. and Otten, E.}, + Date-Added = {2016-05-27 08:36:03 +0000}, + Date-Modified = {2016-06-07 18:17:30 +0000}, + Doi = {10.1039/C6DT01226D}, + Journal = {Dalton Trans.}, + Pages = {9477--9484}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts}, + Url = {http://dx.doi.org/10.1039/C6DT01226D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6DT01226D}} + +@article{Ge16, + Abstract = {Azadipyrromethenes were first described over 70 years ago as blue pigments{,} but now are rapidly emerging as a compound class with highly desirable near infrared photophysical properties. Since the turn of the century several routes to azadipyrromethenes have been developed and numerous post-synthesis derivatizations have allowed for their exploitation in both biological and material sciences. The relative ease of access to specifically designed derivatives is now allowing their use in multiple technological formats from real-time fluorescence imaging{,} to solar energy materials{,} to optoelectronic devices and many more. In this review we have highlighted the synthetic component of this story as it is the ability to generate the designer azadipyrromethene that opens the door to exciting applications.}, + Author = {Ge, Yuan and O{'}Shea, Donal F.}, + Date-Added = {2016-05-27 08:22:24 +0000}, + Date-Modified = {2016-10-06 12:40:23 +0000}, + Doi = {10.1039/C6CS00200E}, + Journal = {Chem. Soc. Rev.}, + Pages = {3846--3864}, + Publisher = {The Royal Society of Chemistry}, + Title = {Azadipyrromethenes: from traditional dye chemistry to leading edge applications}, + Url = {http://dx.doi.org/10.1039/C6CS00200E}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C6CS00200E}} + +@article{Pre16, + Author = {Presti, Davide and Labat, Fr{\'e}d{\'e}ric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Cristina Menziani, Maria and Adamo, Carlo}, + Date-Added = {2016-05-03 19:43:46 +0000}, + Date-Modified = {2016-05-03 19:43:46 +0000}, + Doi = {10.1002/jcc.24282}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {DFT, TD-DFT, molecular crystals, ONIOM QM/QM', photophysics}, + Number = {9}, + Pages = {861--870}, + Title = {Modeling Emission Features of Salicylidene Aniline Molecular Crystals: A QM/QM' Approach}, + Url = {http://dx.doi.org/10.1002/jcc.24282}, + Volume = {37}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24282}} + +@article{Reb16, + Author = {Rebolini, Elisa and Toulouse, Julien}, + Date-Added = {2016-04-22 10:51:36 +0000}, + Date-Modified = {2017-01-18 03:19:49 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4943003}, + Eid = 094107, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094107}, + Title = {Range-Separated Time-Dependent Density-Functional Theory With a Frequency-Dependent Second-Order Bethe-Salpeter Correlation Kernel}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4943003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4943003}} + +@article{Hro10, + Author = {Peter Hrob{\'a}rik and Ivica Sigmundov{\'a} and Pavol Zahradn{\'\i}k and Peter Kas{\'a}k and Vladimir Arion and Edith Franz and Koen Clays}, + Date-Added = {2016-03-24 10:23:34 +0000}, + Date-Modified = {2016-03-24 10:23:46 +0000}, + Doi = {10.1021/jp108623d}, + Eprint = {http://dx.doi.org/10.1021/jp108623d}, + Journal = {J. Phys. Chem. C}, + Number = {50}, + Pages = {22289--22302}, + Title = {Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?}, + Url = {http://dx.doi.org/10.1021/jp108623d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp108623d}} + +@article{Cap13, + Abstract = {Abstract The coupled cluster \{CC2\} method has been employed for the computation of dipole moments and static first order hyperpolarizability of a large size push--pull molecule with an extended Ï€ electron system. The results are critically compared with the outcomes of electro-optical absorption measurements. \{CC2\} ground and excited state dipole moments are slightly overestimated with respect to the experimental ones, but their differences are well reproduced; good agreement has also been found for absorption wavelengths. Sum of state computations of the static first hyperpolarizability highlight the importance of at least two excited states. }, + Author = {Amedeo Capobianco and Roberto Centore and Sandra Fusco and Andrea Peluso}, + Date-Added = {2016-03-24 09:02:51 +0000}, + Date-Modified = {2016-03-24 09:03:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {126--129}, + Title = {Electro-optical properties from \{CC2\} Calculations: A comparison between theoretical and experimental results}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Volume = {580}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413008646}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.004}} + +@article{Eri13, + Author = {Janus J. Eriksen and Stephan P.A. Sauer and Kurt V. Mikkelsen and Ove Christiansen and Hans J{\o}rgen Aa. Jensen and Jacob Kongsted}, + Date-Added = {2016-03-24 08:53:26 +0000}, + Date-Modified = {2016-03-24 08:53:36 +0000}, + Doi = {10.1080/00268976.2013.793841}, + Eprint = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Journal = {Mol. Phys.}, + Number = {9-11}, + Pages = {1235--1248}, + Title = {Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline}, + Url = {http://dx.doi.org/10.1080/00268976.2013.793841}, + Volume = {111}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2013.793841}} + +@article{Amo02, + Abstract = {A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state \{DFT\} calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used. }, + Author = {Roger D Amos}, + Date-Added = {2016-03-24 08:50:10 +0000}, + Date-Modified = {2016-03-24 08:50:24 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {5--6}, + Pages = {612--615}, + Title = {Dipole moments in excited state \{DFT\} calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Volume = {364}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261402013490}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(02)01349-0}} + +@article{Bed13, + Abstract = {Abstract In this Letter, we report on the performance of density functionals in computing ( Ï€ , Ï€ ∗ ) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The \{CC2\} coupled-cluster model and a large, property-oriented basis set are used to determine the reference values. The preliminary results of calculations of geometric derivatives of dipole moment difference, between the ( Ï€ , Ï€ ∗ ) excited state and the ground state, are also presented. }, + Author = {Joanna Bednarska and Agnieszka Roztoczy{\'n}ska and Wojciech Bartkowiak and Robert Zale{\'s}ny}, + Date-Added = {2016-03-24 08:31:58 +0000}, + Date-Modified = {2016-03-24 08:32:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {58--62}, + Title = {Comparative assessment of density functionals for excited-state dipole moments}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Volume = {584}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.079}} + +@article{Osm15, + Author = {Borys Osmialowski and Anna Zakrzewska and Beata Jedrzejewska and Anna Grabarz and Robert Zalesny and Wojciech Bartkowiak and Erkki Kolehmainen}, + Date-Added = {2016-03-16 13:10:58 +0000}, + Date-Modified = {2016-04-13 11:46:57 +0000}, + Doi = {10.1021/jo502244j}, + Eprint = {http://dx.doi.org/10.1021/jo502244j}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {2072--2080}, + Title = {Influence of Substituent and Benzoannulation on Photophysical Properties of 1-Benzoylmethyleneisoquinoline Difluoroborates}, + Url = {http://dx.doi.org/10.1021/jo502244j}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502244j}} + +@article{Pad16, + Abstract = {Solid state emitters based on excited state intramolecular proton transfer (ESIPT) have been attracting considerable interest since the past few years in the field of optoelectronic devices because of their desirable unique photophysical properties. The photophysical properties of the solid state ESIPT fluorophores determine their possible applicability in functional materials. Less fluorescence quantum efficiencies and short fluorescence lifetime in the solid state are the shortcomings of the existing ESIPT solid state emitters. Designing of ESIPT chromophores with high fluorescence quantum efficiencies and a long fluorescence lifetime in the solid state is a challenging issue because of the unclear mechanism of the solid state emitters in the excited state. Reported design strategies{,} detailed photophysical properties{,} and their applications will help in assisting researchers to overcome existing challenges in designing novel solid state ESIPT fluorophores for promising applications. This review highlights recently developed solid state ESIPT emitters with focus on molecular design strategies and their photophysical properties{,} reported in the last five years.}, + Author = {Padalkar, Vikas S. and Seki, Shu}, + Date-Added = {2016-02-19 09:34:02 +0000}, + Date-Modified = {2016-02-19 09:34:07 +0000}, + Doi = {10.1039/C5CS00543D}, + Issue = {1}, + Journal = {Chem. Soc. Rev.}, + Pages = {169-202}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters}, + Url = {http://dx.doi.org/10.1039/C5CS00543D}, + Volume = {45}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00543D}} + +@misc{zzz-esipt-3, + Date-Added = {2016-02-19 09:28:16 +0000}, + Date-Modified = {2016-02-19 09:28:16 +0000}, + Note = {Note that in the specific case selected, the relative energies of the tautomers on the excited-state surfaces are reversed by applying ADC(2) corrections.}} + +@article{Kni15, + Author = {S. Knippenberg and M. V. Bohnwagner and P. H. P. Harbach and A. Dreuw}, + Date-Added = {2016-01-22 06:53:57 +0000}, + Date-Modified = {2016-01-22 06:54:09 +0000}, + Doi = {10.1021/acs.jpca.5b00637}, + Eprint = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Journal = {J. Phys. Chem. A}, + Number = {8}, + Pages = {1323--1331}, + Title = {Strong Electronic Coupling Dominates the Absorption and Fluorescence Spectra of Covalently Bound BisBODIPYs}, + Url = {http://dx.doi.org/10.1021/acs.jpca.5b00637}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.5b00637}} + +@article{Cha13d, + Abstract = {Abstract A series of substituted 2-hydroxysalicylidine benzohydrazides were converted into their phenyl-boron complexes in good yields upon reaction with phenylboronic acid. All new compounds were characterized by NMR, UV, IR, spectroscopy and mass spectrometry. The X-ray structures of two complexes demonstrate that the boron atoms adopt a tetrahedral geometry. The 11B \{NMR\} chemical shifts of the boron atom in the complexes are also consistent with the presence of tetracoordinate boron centres. The photophysical properties of the free benzohydrazide ligands and their boron complexes have been determined and display quantum yields below 1% with lifetimes in the range 10--10--10--11 s. }, + Author = {Rodrigo Chan-Navarro and V{\'\i}ctor M. Jim{\'e}nez-P{\'e}rez and Blanca M. Mu{\~n}oz-Flores and H.V. Rasika Dias and Ivana Moggio and Eduardo Arias and Gabriel Ramos-Ort{\'\i}z and Rosa Santillan and Concepci{\'o}n Garc{\'\i}a and Maria Eugenia Ochoa and Muhammed Yousufuddin and Noemi Waksman}, + Date-Added = {2016-01-21 08:26:00 +0000}, + Date-Modified = {2016-01-21 08:51:59 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Organic materials}, + Number = {3}, + Pages = {1036--1043}, + Title = {Luminescent Organoboron Compounds Derived from Salicylidenebenzohydrazide: Synthesis, Characterization, Structure, and Photophysical Properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813002982}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.07.039}} + +@article{Sin10c, + Abstract = {Photon upconversion, the process wherein light of long wavelength is frequency converted to photons of higher energy, is readily achieved at low incident power through sensitized triplet--triplet annihilation (TTA) in various chromophore combinations spanning the \{UV\} to the near-IR. This emerging wavelength-shifting technology truly represents a viable route towards converting low energy terrestrial solar photons into light adequate to drive electron transfer in operational photovoltaics. Generalized molecular design constraints, all operational examples reported to date, and measurement techniques applied to these low power nonlinear processes are reviewed in this contribution. In many instances, direct visualization of this phenomenon is presented in solution and within various polymeric host materials. }, + Author = {Tanya N. Singh-Rachford and Felix N. Castellano}, + Date-Added = {2016-01-15 10:07:01 +0000}, + Date-Modified = {2017-01-18 03:04:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}, + Issn = {0010-8545}, + Journal = {Coord. Chem. Rev.}, + Keywords = {Solid-state upconversion}, + Number = {21--22}, + Pages = {2560--2573}, + Title = {Photon Upconversion Based on Sensitized Triplet--Triplet Annihilation}, + Url = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Volume = {254}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0010854510000093}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ccr.2010.01.003}} + +@article{Uoy12, + Author = {Uoyama, H. and Goushi, K. and Shizu, K. and Nomura, H. and Adachi, C.}, + Date-Added = {2016-01-14 18:54:39 +0000}, + Date-Modified = {2016-01-14 18:56:39 +0000}, + Journal = {Nature}, + Pages = {234--238}, + Title = {Highly Efficient Organic Light-Emitting Diodes from Delayed Fluorescence}, + Volume = {492}, + Year = {2012}} + +@article{Mon13b, + Abstract = {Herein we demonstrate for the first time that a boron promoted one-pot assembly reaction may be used to discover novel enzyme inhibitors. Inhibitors for HNE were simply assembled in excellent yields{,} high diastereoselectivities and IC50 up to 1.10 [small mu ]M{,} based on components like salicylaldehyde{,} aryl boronic acids and amino acids. The combination of synthetic{,} biochemical{,} analytical and theoretical studies allowed the identification of the 4-methoxy or the 4-diethyl amino substituent of the salicylaldehyde as the most important recognition moiety and the imine alkylation{,} lactone ring opening as key events in the mechanism of inhibition.}, + Author = {Montalbano, Francesco and Cal, Pedro M. S. D. and Carvalho, Marta A. B. R. and Goncalves, Lidia M. and Lucas, Susana D. and Guedes, Rita C. and Veiros, Luis F. and Moreira, Rui and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 13:09:01 +0000}, + Date-Modified = {2016-01-14 14:16:18 +0000}, + Doi = {10.1039/C3OB40614H}, + Issue = {27}, + Journal = {Org. Biomol. Chem.}, + Pages = {4465--4472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction}, + Url = {http://dx.doi.org/10.1039/C3OB40614H}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB40614H}} + +@article{San16, + Author = {Santos, F{\'a}bio M. F. and Rosa, Jo{\~a}o N. and Candeias, Nuno R. and Carvalho, C{\'a}tia Parente and Matos, Ana I. and Ventura, Ana E. and Florindo, Helena F. and Silva, Liana C. and Pischel, Uwe and Gois, Pedro M. P.}, + Date-Added = {2016-01-14 12:46:27 +0000}, + Date-Modified = {2016-03-16 13:08:31 +0000}, + Doi = {10.1002/chem.201503943}, + Journal = {Chem. Eur. J.}, + Pages = {1631--1637}, + Title = {A Three-Component Assembly Promoted by Boronic Acids Delivers a Modular Fluorophore Platform (BASHY Dyes)}, + Volume = {22}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201503943}} + +@article{Jia14b, + Author = {Lijuan Jiao and Yayang Wu and Sufan Wang and Xiaoke Hu and Ping Zhang and Changjiang Yu and Kebing Cong and Qianli Meng and Erhong Hao and M. Gra{\c c}a H. Vicente}, + Date-Added = {2016-01-09 18:19:45 +0000}, + Date-Modified = {2016-01-09 18:20:02 +0000}, + Doi = {10.1021/jo402160b}, + Eprint = {http://dx.doi.org/10.1021/jo402160b}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1830--1835}, + Title = {Accessing Near-Infrared-Absorbing BF2-Azadipyrromethenes via a Push--Pull Effect}, + Url = {http://dx.doi.org/10.1021/jo402160b}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo402160b}} + +@article{Ble15, + Author = {Bl\'eger, David and Hecht, Stefan}, + Date-Added = {2016-01-05 15:13:29 +0000}, + Date-Modified = {2016-01-05 15:24:19 +0000}, + Doi = {10.1002/anie.201500628}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {optical control, photochromism, photoswitches, stimuli-responsive systems, visible light}, + Number = {39}, + Pages = {11338--11349}, + Publisher = {WILEY-VCH Verlag}, + Title = {Visible-Light-Activated Molecular Switches}, + Url = {http://dx.doi.org/10.1002/anie.201500628}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201500628}} + +@article{Sin15, + Author = {Sukhdeep Singh and Karin Friedel and Marcel Himmerlich and Yong Lei and Gregor Schlingloff and Andreas Schober}, + Date-Added = {2016-01-05 15:11:55 +0000}, + Date-Modified = {2016-01-05 15:12:10 +0000}, + Doi = {10.1021/acsmacrolett.5b00653}, + Eprint = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Journal = {ACS Macro Lett.}, + Number = {11}, + Pages = {1273--1277}, + Title = {Spatiotemporal Photopatterning on Polycarbonate Surface through Visible Light Responsive Polymer Bound DASA Compounds}, + Url = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}, + Volume = {4}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acsmacrolett.5b00653}} + +@article{Hel14b, + Author = {Sameh Helmy and Saemi Oh and Frank A. Leibfarth and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:01:38 +0000}, + Date-Modified = {2016-01-05 15:24:35 +0000}, + Doi = {10.1021/jo502206g}, + Eprint = {http://dx.doi.org/10.1021/jo502206g}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11316--11329}, + Title = {Design and Synthesis of Donor--Acceptor Stenhouse Adducts: A Visible Light Photoswitch Derived from Furfural}, + Url = {http://dx.doi.org/10.1021/jo502206g}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502206g}} + +@article{Hel14, + Author = {Sameh Helmy and Frank A. Leibfarth and Saemi Oh and Justin E. Poelma and Craig J. Hawker and Javier Read de Alaniz}, + Date-Added = {2016-01-05 15:00:07 +0000}, + Date-Modified = {2016-01-05 15:24:38 +0000}, + Doi = {10.1021/ja503016b}, + Eprint = {http://dx.doi.org/10.1021/ja503016b}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {8169--8172}, + Title = {Photoswitching Using Visible Light: A New Class of Organic Photochromic Molecules}, + Url = {http://dx.doi.org/10.1021/ja503016b}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja503016b}} + +@article{Ban12, + Author = {Bandara, H. M. Dhammika and Burdette, Shawn C.}, + Date-Added = {2016-01-05 14:06:35 +0000}, + Date-Modified = {2016-01-05 14:06:43 +0000}, + Doi = {10.1039/C1CS15179G}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {1809--1825}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoisomerization in different classes of azobenzene}, + Url = {http://dx.doi.org/10.1039/C1CS15179G}, + Volume = {41}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CS15179G}} + +@incollection{Rau03, + Address = {San Diego}, + Author = {Hermann Rau}, + Booktitle = {Photoreactive Organic Thin Films}, + Date-Added = {2016-01-05 14:06:15 +0000}, + Date-Modified = {2016-01-05 15:22:56 +0000}, + Doi = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}, + Editor = {Knoll, Zouheir SekkatWolfgang}, + Isbn = {978-0-12-635490-4}, + Pages = {3 - 47}, + Publisher = {Academic Press}, + Title = {Photoisomerization of Azobenzenes}, + Url = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780126354904500020}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-012635490-4/50002-0}} + +@article{Ber62, + Author = {Berman, Elliot}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 14:00:07 +0000}, + Doi = {10.1021/j100817a512}, + Eprint = {http://dx.doi.org/10.1021/j100817a512}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2275--2275}, + Title = {Photochromic Spiropyrans}, + Url = {http://dx.doi.org/10.1021/j100817a512}, + Volume = {66}, + Year = {1962}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100817a512}} + +@article{Ber00, + Author = {Berkovic, Garry and Krongauz, Valeri and Weiss, Victor}, + Date-Added = {2016-01-05 13:59:31 +0000}, + Date-Modified = {2016-01-05 13:59:37 +0000}, + Doi = {10.1021/cr9800715}, + Eprint = {http://dx.doi.org/10.1021/cr9800715}, + Journal = {Chem. Rev.}, + Number = {5}, + Pages = {1741-1754}, + Title = {Spiropyrans and Spirooxazines for Memories and Switches}, + Url = {http://dx.doi.org/10.1021/cr9800715}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr9800715}} + +@book{Iri13, + Date-Added = {2016-01-05 12:47:30 +0000}, + Date-Modified = {2016-01-05 12:48:30 +0000}, + Editor = {Irie, Masahiro and Yokoyama, Yasushi and Seki, Takahiro}, + Publisher = {Springer Japan}, + Title = {New Frontiers in Photochromism}, + Year = {2013}} + +@article{Jia12d, + Author = {Jiao, Lijuan and Wu, Yayang and Ding, Yin and Wang, Sufan and Zhang, Ping and Yu, Changjiang and Wei, Yun and Mu, Xiaolong and Hao, Erhong}, + Date-Added = {2015-12-27 07:36:21 +0000}, + Date-Modified = {2015-12-27 07:36:38 +0000}, + Doi = {10.1002/asia.201301362}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPY, N ligands, dyes/pigments, fluorescence, heterocycles}, + Number = {3}, + Pages = {805--810}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Aza-Dipyrromethene Boron Difluorides (Aza-BODIPYs) with High Fluorescent Quantum Yields}, + Url = {http://dx.doi.org/10.1002/asia.201301362}, + Volume = {9}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201301362}} + +@article{Ada12, + Author = {Adarsh, Nagappanpillai and Shanmugasundaram, Madhesh and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2015-12-20 07:43:58 +0000}, + Date-Modified = {2015-12-20 07:44:39 +0000}, + Journal = {Chem. Eur. J.}, + Number = {40}, + Pages = {1521-3765}, + Title = {Aza-BODIPY Derivatives: Enhanced Quantum Yields of Triplet Excited States and the Generation of Singlet Oxygen and their Role as Facile Sustainable Photooxygenation Catalysts}, + Volume = {18}, + Year = {2012}} + +@article{Ott73, + Author = {Otterstedt, J. E. A.}, + Date-Added = {2015-12-07 13:28:46 +0000}, + Date-Modified = {2015-12-07 13:29:28 +0000}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {5716--5725}, + Title = {Photostability and molecular structure}, + Volume = {58}, + Year = {1973}} + +@article{Suz14, + Author = {Suzuki, Naoya and Fukazawa, Aiko and Nagura, Kazuhiko and Saito, Shohei and Kitoh-Nishioka, Hirotaka and Yokogawa, Daisuke and Irle, Stephan and Yamaguchi, Shigehiro}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2018-03-13 13:43:59 +0000}, + Doi = {10.1002/anie.201404867}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, ESIPT, fluorescence, hydrogen bonds, Ï€ conjugation}, + Number = {31}, + Pages = {8231--8235}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence}, + Url = {http://dx.doi.org/10.1002/anie.201404867}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201404867}} + +@article{Zha15, + Author = {Zhang, Wei and Yan, Yongli and Gu, Jianmin and Yao, Jiannian and Zhao, Yong Sheng}, + Date-Added = {2015-12-03 07:30:10 +0000}, + Date-Modified = {2015-12-03 07:30:21 +0000}, + Doi = {10.1002/anie.201502684}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {excited-state intramolecular proton transfer, laser switch, nanophotonics, organic nanowire, nanowire laser}, + Number = {24}, + Pages = {7125--7129}, + Publisher = {WILEY-VCH Verlag}, + Title = {Low-Threshold Wavelength-Switchable Organic Nanowire Lasers Based on Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/anie.201502684}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201502684}} + +@article{Jan14, + Author = {Jankowska, Joanna and Rode, Micha? F. and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:28:19 +0000}, + Date-Modified = {2015-12-03 07:28:24 +0000}, + Doi = {10.1002/cphc.201301205}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, conical intersection, molecular photoswitch, proton transfer, schiff bases}, + Number = {8}, + Pages = {1643--1652}, + Publisher = {WILEY-VCH Verlag}, + Title = {Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives}, + Url = {http://dx.doi.org/10.1002/cphc.201301205}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201301205}} + +@article{Jan15, + Abstract = {In this letter{,} we propose a novel{,} ultrafast{,} efficient molecular switch whose switching mechanism involves the electric field-driven intramolecular proton transfer. By means of ab initio quantum chemical calculations and on-the-fly dynamics simulations{,} we examine the switching performance of an isolated salicylidene aniline molecule and analyze the perspectives of its possible use as an electric field-controlled molecular electronics unit.}, + Author = {Jankowska, Joanna and Sadlej, Joanna and Sobolewski, Andrzej L.}, + Date-Added = {2015-12-03 07:25:54 +0000}, + Date-Modified = {2015-12-03 07:25:57 +0000}, + Doi = {10.1039/C5CP00686D}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14484-14488}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electric field control of proton-transfer molecular switching: molecular dynamics study on salicylidene aniline}, + Url = {http://dx.doi.org/10.1039/C5CP00686D}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00686D}} + +@article{Dou94, + Abstract = {The spectral parameters of the fluorescence emission, produced during the photoinduced intramolecular transfer of a proton (or hydrogen atom) in derivatives of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole, were studied in several solvents at room temperature. In dry, non-polar solvents,only a single fluorescence band is observed, in the blue---green range, and is attributed to the tautomer produced by the shift of a hydrogen atom along the intramolecular hydrogen bond joining the phenolic oxygen and the imino N atom. In weak hydrogen-bonding solvents an additional UV (approximately 350 nm) band can be detected in both families of dyes. This is due to a small fraction of ground state open-enol form, which does not yield the excited state phototautomerization because the intramolecular hydrogen bond is missing. Several chromophores described here present good properties as ``proton transfer'' lasers, when pumped with pulses from an XeCl (308 nm) laser, e.g. the compound 4,5-dimethyl-2-(2'-hydroxyphenyl)imidazole, which shows an energy efficiency of 12%. The synthetic and anlytical details of all the dyes studied are described.}, + Author = {A. Douhal and F. Amat-Guerri and M.P. Lillo and A.U. Acu{\~n}a}, + Date-Added = {2015-12-03 06:41:44 +0000}, + Date-Modified = {2015-12-03 06:42:02 +0000}, + Doi = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Number = {2}, + Pages = {127--138}, + Title = {Proton transfer spectroscopy of 2-(2'-hydroxyphenyl)imidazole and 2-(2'-hydroxyphenyl)benzimidazole dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Volume = {78}, + Year = {1994}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309303724U}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(93)03724-U}} + +@article{Vaz08, + Author = {Vazquez, Sonia Rios and Rodriguez, M. Carmen Ruos and Mosquera, Manuel and Rodriguez-Prieto, Flor}, + Date-Added = {2015-12-03 06:39:52 +0000}, + Date-Modified = {2015-12-03 06:45:17 +0000}, + Doi = {10.1021/jp076634a}, + Eprint = {http://dx.doi.org/10.1021/jp076634a}, + Journal = {J. Phys. Chem. A}, + Number = {3}, + Pages = {376--387}, + Title = {Rotamerism, Tautomerism, and Excited-State Intramolecular Proton Transfer in 2-(4`-N,N-Diethylamino-2`-hydroxyphenyl)benzimidazoles:  Novel Benzimidazoles Undergoing Excited-State Intramolecular Coupled Proton and Charge Transfer}, + Url = {http://dx.doi.org/10.1021/jp076634a}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp076634a}} + +@article{Chi13, + Author = {Francis A. S. Chipem and Govindarajan Krishnamoorthy}, + Date-Added = {2015-12-03 06:38:00 +0000}, + Date-Modified = {2015-12-03 06:38:10 +0000}, + Doi = {10.1021/jp405804c}, + Eprint = {http://dx.doi.org/10.1021/jp405804c}, + Journal = {J. Phys. Chem. B}, + Number = {45}, + Pages = {14079-14088}, + Title = {Temperature Effect on Dual Fluorescence of 2-(2′-Hydroxyphenyl)benzimidazole and Its Nitrogen Substituted Analogues}, + Url = {http://dx.doi.org/10.1021/jp405804c}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp405804c}} + +@article{Als91, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2015-12-03 06:36:22 +0000}, + Date-Modified = {2015-12-04 13:30:12 +0000}, + Doi = {10.1021/j100178a043}, + Eprint = {http://dx.doi.org/10.1021/j100178a043}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {10503--10509}, + Title = {Keto-enol tautomerization of 2-(2'-hydroxyphenyl)benzoxazole and 2-(2'-hydroxy-4'-methylphenyl)benzoxazole in the triplet state: hydrogen tunneling and isotope effects. Transient absorption kinetics}, + Url = {http://dx.doi.org/10.1021/j100178a043}, + Volume = {95}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100178a043}} + +@article{Ji15, + Author = {Shaomin Ji and Jie Ge and Daniel Escudero and Zhijia Wang and Jianzhang Zhao and Denis Jacquemin}, + Date-Added = {2015-11-17 12:47:09 +0000}, + Date-Modified = {2015-11-17 12:47:20 +0000}, + Doi = {10.1021/acs.joc.5b00691}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5958--5963}, + Title = {Molecular Structure--Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00691}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00691}} + +@article{Cys12, + Abstract = {The electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms of CIE XYZ and CIE Lab parameters was applied both to experimental and predicted spectra. It was found that the HSE03 method along with the 6-31G(d{,}p) basis set provides the most accurate color prediction{,} much better than other commonly used functionals such as B3LYP{,} CAM-B3LYP or PBE0. Besides{,} the influence of potential errors{,} introduced by theoretical predictions on color estimation{,} was examined for different wavelengths. The obtained results showed that color prediction is significantly dependent on the type of basis set and functional applied. The proposed methodology provides a simple{,} straightforward and more reliable way of theoretical protocols validation than just a comparison of experimental and estimated values of maximum absorbance wavelength.}, + Author = {Cysewski, Piotr and Jelinski, Tomasz and Przybylek, Maciej and Shyichuk, Aleksander}, + Date-Added = {2015-11-17 11:36:08 +0000}, + Date-Modified = {2015-11-17 11:36:12 +0000}, + Doi = {10.1039/C2NJ40327G}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {1836-1843}, + Publisher = {The Royal Society of Chemistry}, + Title = {Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol}, + Url = {http://dx.doi.org/10.1039/C2NJ40327G}, + Volume = {36}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2NJ40327G}} + +@book{Fer16, + Date-Added = {2015-11-10 16:22:16 +0000}, + Date-Modified = {2015-11-10 16:23:43 +0000}, + Editor = {Ferr\'e, N. and Filatov, M. and Huix-Rotllant, M.}, + Publisher = {Springer}, + Series = {Topics Curr. Chem.}, + Title = {Density-Functional Methods for Excited States}, + Volume = {368}, + Year = {2016}} + +@article{Men15b, + Author = {Mennucci, Benedetta}, + Date-Added = {2015-11-10 15:01:37 +0000}, + Date-Modified = {2015-11-10 15:01:51 +0000}, + Doi = {10.1002/qua.24889}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {quantum mechanical/molecular mechanics, polarizable continuum model, continuum solvation models, dispersion, solvation dynamics}, + Number = {18}, + Pages = {1202--1208}, + Title = {Modeling absorption and fluorescence solvatochromism with QM/Classical approaches}, + Url = {http://dx.doi.org/10.1002/qua.24889}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24889}} + +@article{Liu13b, + Abstract = {Special attention has been paid to understanding the structural effect on electronic structure and absorption spectra for an extensive series of functionalized aza-BODIPY molecules. We have employed the quadratic response theory as well as a sum-over-states approach involving few intermediate states to calculate the two-photon cross section ([small delta]max). The results suggest that chemical modifications on the aza-BODIPY core and peripheral moieties using various substituents can finely tune their linear and nonlinear optical properties. Therefore{,} some new fluorophores absorbing in the near infrared region and featuring considerably high [small delta]max at telecommunication wavelengths are proposed{,} which are excellent candidates for nonlinear transmission and fluorescent labeling materials. The investigation contributes a useful starting point for further design of more effective aza-BODIPY dyes and can be valuable as a foundation for future experimental research and development.}, + Author = {Liu, Xiaoting and Zhang, Jilong and Li, Kai and Sun, Xiaobo and Wu, Zhijian and Ren, Aimin and Feng, Jikang}, + Date-Added = {2015-11-01 15:41:22 +0000}, + Date-Modified = {2015-11-01 15:41:39 +0000}, + Doi = {10.1039/C3CP44435J}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4666-4676}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into two-photon absorption properties of functionalized aza-BODIPY dyes at telecommunication wavelengths: a theoretical study}, + Url = {http://dx.doi.org/10.1039/C3CP44435J}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP44435J}} + +@article{Sch15, + Abstract = {A new class of pH-sensitive indicator dyes for optical carbon dioxide sensors based on di-OH-aza-BODIPYs is presented. These colorimetric indicators show absorption maxima in the near infrared range ([small lambda]max 670-700 nm for the neutral form{,} [small lambda]max 725-760 nm for the mono-anionic form{,} [small lambda]max 785-830 nm for the di-anionic form){,} high molar absorption coefficients of up to 77 000 M-1 cm-1 and unmatched photostability. Depending on the electron-withdrawing or electron-donating effect of the substituents the pKa values are tunable (8.7-10.7). Therefore{,} optical carbon dioxide sensors based on the presented dyes cover diverse dynamic ranges (0.007-2 kPa; 0.18-20 kPa and 0.2-100 kPa){,} which enables different applications varying from marine science and environmental monitoring to food packaging. The sensors are outstandingly photostable in the absence and presence of carbon dioxide and can be read out via absorption or via the luminescence-based ratiometric scheme using the absorption-modulated inner-filter effect. Monitoring of the carbon dioxide production/consumption of a Hebe plant is demonstrated.}, + Author = {Schutting, Susanne and Jokic, Tijana and Strobl, Martin and Borisov, Sergey M. and Beer, Dirk de and Klimant, Ingo}, + Date-Added = {2015-11-01 15:39:12 +0000}, + Date-Modified = {2015-11-01 15:39:20 +0000}, + Doi = {10.1039/C5TC00346F}, + Issue = {21}, + Journal = {J. Mater. Chem. C}, + Pages = {5474--5483}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR optical carbon dioxide sensors based on highly photostable dihydroxy-aza-BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C5TC00346F}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5TC00346F}} + +@article{Dia14, + Author = {Alejandro D{\'\i}az-Moscoso and Edward Emond and David L. Hughes and Graham J. Tizzard and Simon J. Coles and Andrew N. Cammidge}, + Date-Added = {2015-11-01 15:19:41 +0000}, + Date-Modified = {2015-11-01 15:20:01 +0000}, + Doi = {10.1021/jo501863t}, + Eprint = {http://dx.doi.org/10.1021/jo501863t}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {8932--8936}, + Title = {Synthesis of a Class of Core-Modified Aza-BODIPY Derivatives}, + Url = {http://dx.doi.org/10.1021/jo501863t}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501863t}} + +@article{Kuc12, + Abstract = {In this work, aza-boron-dipyrromethene (aza-BODIPY) compounds containing methoxy and hydroxy groups were synthesized. The effects of substitution and intramolecular charge transfer on linear and nonlinear optical absorptions (especially two photon absorption) of these \{BODIPY\} derivatives were investigated. Drastic spectral changes of aza-BODIPY compounds containing hydroxy group were observed in linear absorption spectra depending on basicity of solution. New bands in linear absorption spectra of phenolate form of these compounds appeared bellow 500 nm and above 700 nm in \{THF\} solution. These findings were caused by occurrence of the intramolecular charge transfer state in the phenolate form. Ultrafast pump probe spectroscopy experiments revealed that phenolic form shows only bleaching signal around 600 nm. On the other hand, the phenolate form showed fast growing nonlinear absorption signals bellow 500 nm and above 700 nm regions in addition to the bleaching signal around 600 nm. Intramolecular charge transfer state occurs above 700 nm and the lifetime of this state is found on the order of ultrafast time scales. Since the excitation of the fluorescence experiments is at 600 nm there is no fluorescence signal due to the relaxation of the energy through intramolecular charge transfer state. Aza-BODIPY compounds containing methoxy group did not show any two photon absorption properties due to weak electron-donating strength of methoxy group while aza-BODIPY compounds containing hydroxyl showed two photon absorption properties in wide spectral range (1200--1450 nm). Our results also indicated that intramolecular charge transfer enhances two photon absorption properties. }, + Author = {Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Mustafa Hayvalı and Halil Yılmaz and Birhan U{\u g}uz and Ula{\c s} K{\"u}r{\"u}m and H. Gul Yaglioglu and Ayhan Elmali}, + Date-Added = {2015-11-01 15:07:39 +0000}, + Date-Modified = {2015-11-01 15:07:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Two-photon absorption technique}, + Pages = {24--29}, + Title = {Synthesis, optical properties and ultrafast dynamics of aza-boron-dipyrromethene compounds containing methoxy and hydroxy groups and two-photon absorption cross-section}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003887}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.003}} + +@article{Wu14b, + Author = {Wu, Dan and Cheung, Shane and Daly, Robin and Burke, Helen and Scanlan, Eoin M. and O'Shea, Donal F.}, + Date-Added = {2015-11-01 11:52:36 +0000}, + Date-Modified = {2015-11-01 11:52:48 +0000}, + Doi = {10.1002/ejoc.201402960}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Imaging agents, Fluorochromes, Confocal microscopy, Carbohydrates, Click chemistry}, + Number = {31}, + Pages = {6841--6845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Glycoconjugation of an Azido-BF2--Azadipyrromethene Near-Infrared Fluorochrome}, + Url = {http://dx.doi.org/10.1002/ejoc.201402960}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201402960}} + +@article{Wu13b, + Author = {Dan Wu and Donal F. O'Shea}, + Date-Added = {2015-11-01 11:34:35 +0000}, + Date-Modified = {2015-11-01 11:34:44 +0000}, + Doi = {10.1021/ol401434c}, + Eprint = {http://dx.doi.org/10.1021/ol401434c}, + Journal = {Org. Lett.}, + Number = {13}, + Pages = {3392-3395}, + Title = {Synthesis and Properties of BF2-3,3′-Dimethyldiarylazadipyrromethene Near-Infrared Fluorophores}, + Url = {http://dx.doi.org/10.1021/ol401434c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401434c}} + +@article{Kar15, + Abstract = {Abstract New aza-boron-dipyrromethene compounds containing bromine atoms at various positions were designed and synthesized to enhance the triplet state population and two photon absorption properties for applications such as two-photon photodynamic therapy, triplet--triplet annihilation up-conversion. Steady state fluorescence and ultrafast pump probe spectroscopy techniques revealed that only 2, 6 positions of aza-boron-dipyrromethene core contribute to triplet state population significantly. Density function theory calculations showed that when bromine atoms introduced to 2, 6 position of aza-boron-dipyrromethene core, singlet and triplet energy levels get closer therefore probability of intersystem crossing increases. Z-scan experiments at 800 nm wavelengths revealed considerably large (610 GM) two photon absorption cross section value with respect to literature for compounds showing intersystem crossing mechanism. The efficient intersystem crossing and enhanced two-photon absorption properties make the investigated aza-boron-dipyrromethene compounds good candidates for two-photon photodynamic therapy application. }, + Author = {Ahmet Karatay and M. Ceren Miser and Xiaoneng Cui and Bet{\"u}l K{\"u}{\c c}{\"u}k{\"o}z and Halil Yılmaz and G{\"o}khan Sevin{\c c} and Elif Akh{\"u}seyin and Xueyan Wu and Mustafa Hayvali and H. Gul Yaglioglu and Jianzhang Zhao and Ayhan Elmali}, + Date-Added = {2015-10-30 13:49:13 +0000}, + Date-Modified = {2015-10-30 13:49:20 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Z-scan technique}, + Pages = {286 - 294}, + Title = {The effect of heavy atom to two photon absorption properties and intersystem crossing mechanism in aza-boron-dipyrromethene compounds}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Volume = {122}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720815002703}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2015.07.002}} + +@article{Liu14, + Abstract = {Abstract We present the design, synthesis, photophysical properties and application for sensing mercury ion, of a series of excellent near infrared fluorescent aza-boron-dipyrromethene (aza-BODIPY) dyes. The introduction of different aromatic substituents to the aza-BODIPY core induced red-shifted absorption and emission wavelengths due to the extension of the Ï€-system. In addition, ``turn-off'' fluorescence responses and solution color changes selectively toward mercury ion have also been realized. The Hg2+-induced fluorescence quenching may be assigned to the energy or electron transfer from emissive aza-BODIPY core to Hg2+. }, + Author = {Shujuan Liu and Zhengjian Shi and Wenjuan Xu and Huiran Yang and Na Xi and Xiangmei Liu and Qiang Zhao and Wei Huang}, + Date-Added = {2015-10-30 13:44:54 +0000}, + Date-Modified = {2015-10-30 13:45:11 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Sensing}, + Pages = {145--153}, + Title = {A class of wavelength-tunable near-infrared aza-BODIPY dyes and their application for sensing mercury ion}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Volume = {103}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813004750}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.12.004}} + +@article{Jia12c, + Abstract = {\{NIR\} diaryl aza-borondipyrromethene dyes (C-aza-BODIPY) and dialkynyl aza-borondipyrromethene dyes (E-aza-BODIPY) were synthesized from difluoro aza-borondipyrromethene dyes (F-aza-BODIPY) in 45--83% yields. By X-ray analysis the N--B distances (1.603 and 1.606 {\AA}) in C-aza-BODIPY were found to be longer than the corresponding bond of C-BODIPY by 0.02--0.04 {\AA}. C-aza-BODIPYs display remarkable blue shifts and low fluorescence quantum yields, and E-aza-BODIPYs have moderate fluorescence quantum yields (0.16--0.29). C- and E-aza-BODIPYs display good stability in weak acidic and basic conditions. E-aza-BODIPY was dialytic and suitable to staining of living cells. }, + Author = {Xin-Dong Jiang and Yantao Fu and Tao Zhang and Weili Zhao}, + Date-Added = {2015-10-30 13:42:22 +0000}, + Date-Modified = {2015-10-30 13:42:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {pH}, + Number = {42}, + Pages = {5703--5706}, + Title = {Synthesis and properties of \{NIR\} aza-BODIPYs with aryl and alkynyl substituents on the boron center}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Volume = {53}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403912014153}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2012.08.056}} + +@article{Kum15, + Abstract = {Abstract Sterically crowded 1,2,3,5,6,7-hexaarylated azaBODIPYs were synthesized in 25--35% yields by coupling 1,3,5,7-tetraaryl azaBODIPYs with six different aryl boronic acids under Pd(0) coupling conditions. The moderate reaction yields were attributed to steric congestion caused by two additional aryl groups introduced at the tetraaryl azaBODIPY core. The compounds were characterized by HRMS, 1D and 2D \{NMR\} spectroscopic techniques. The 1H, 19F and 11B \{NMR\} studies of hexaarylated azaBODIPYs showed slight upfield shifts compared to tetraaryl azaBODIPY indicating the slight alteration of electronic properties of azaBODIPY core upon introduction of two additional aryl groups on tetrararyl azaBODIPY. The absorption and fluorescence bands of hexaarylated azaBODIPYs experienced 7--10 nm hypsochromic shifts compared to tetraaryl azaBODIPY. The hexaarylated azaBODIPYs are weakly fluorescent with significant reduction in quantum yields and singlet state lifetimes compared to tetraarylated azaBODIPY. }, + Author = {Sunit Kumar and Tamanna K. Khan and Mangalampalli Ravikanth}, + Date-Added = {2015-10-30 13:24:11 +0000}, + Date-Modified = {2015-10-30 13:42:07 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2015.07.074}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Redox properties and C--C coupling}, + Number = {40}, + Pages = {7608--7613}, + Title = {Synthesis and properties of hexaarylated AzaBODIPYs}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Volume = {71}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402015011515}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2015.07.074}} + +@misc{zzz-esipt-2, + Date-Added = {2015-10-30 12:55:57 +0000}, + Date-Modified = {2015-10-30 12:55:57 +0000}, + Note = {The somehow large differences between experiment and theory could certainly be partly ascribed to the lack of solvent-solute hydrogen bonds in our model.}} + +@article{Pag88, + Author = {Page, Michael and McIver, James W.}, + Date-Added = {2015-10-30 12:51:05 +0000}, + Date-Modified = {2015-10-30 12:51:05 +0000}, + Doi = {http://dx.doi.org/10.1063/1.454172}, + Journal = JCP, + Number = {2}, + Pages = {922--935}, + Title = {On evaluating the reaction path Hamiltonian}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Volume = {88}, + Year = {1988}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/88/2/10.1063/1.454172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.454172}} + +@article{Jok12, + Author = {Tijana Jokic and Sergey M. Borisov and Robert Saf and Daniel A. Nielsen and Michael K{\"u}hl and Ingo Klimant}, + Date-Added = {2015-10-30 11:48:16 +0000}, + Date-Modified = {2015-10-30 11:48:30 +0000}, + Doi = {10.1021/ac3011796}, + Eprint = {http://dx.doi.org/10.1021/ac3011796}, + Journal = {Anal. Chem.}, + Number = {15}, + Pages = {6723--6730}, + Title = {Highly Photostable Near-Infrared Fluorescent pH Indicators and Sensors Based on BF2-Chelated Tetraarylazadipyrromethene Dyes}, + Url = {http://dx.doi.org/10.1021/ac3011796}, + Volume = {84}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac3011796}} + +@article{Leb11d, + Author = {Sibel Y. Leblebici and Luis Catane and David E. Barclay and Tara Olson and Teresa L. Chen and Biwu Ma}, + Date-Added = {2015-10-30 11:41:47 +0000}, + Date-Modified = {2015-10-30 11:42:17 +0000}, + Doi = {10.1021/am201157d}, + Eprint = {http://dx.doi.org/10.1021/am201157d}, + Journal = {ACS App. Mat. Int.}, + Number = {11}, + Pages = {4469-4474}, + Title = {Near-Infrared Azadipyrromethenes as Electron Donor for Efficient Planar Heterojunction Organic Solar Cells}, + Url = {http://dx.doi.org/10.1021/am201157d}, + Volume = {3}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/am201157d}} + +@article{Nep11, + Author = {Alexander B. Nepomnyashchii and Martin Br{\"o}ring and Johannes Ahrens and Allen J. Bard}, + Date-Added = {2015-10-30 11:33:42 +0000}, + Date-Modified = {2015-10-30 11:33:57 +0000}, + Doi = {10.1021/ja2010219}, + Eprint = {http://dx.doi.org/10.1021/ja2010219}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {8633--8645}, + Title = {Synthesis, Photophysical, Electrochemical, and Electrogenerated Chemiluminescence Studies. Multiple Sequential Electron Transfers in BODIPY Monomers, Dimers, Trimers, and Polymer}, + Url = {http://dx.doi.org/10.1021/ja2010219}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja2010219}} + +@article{Yua09, + Author = {Yuan, Mingjian and Yin, Xiaodong and Zheng, Haiyan and Ouyang, Canbin and Zuo, Zicheng and Liu, Huibiao and Li, Yuliang}, + Date-Added = {2015-10-30 10:41:06 +0000}, + Date-Modified = {2015-10-30 10:41:17 +0000}, + Doi = {10.1002/asia.200800391}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {chromophores, dendrimers, FRET, near-infrared, time-resolved spectroscopy}, + Number = {5}, + Pages = {707--713}, + Publisher = {WILEY-VCH Verlag}, + Title = {Light Harvesting and Efficient Energy Transfer in Dendritic Systems: New Strategy for Functionalized Near-Infrared BF2-Azadipyrromethenes}, + Url = {http://dx.doi.org/10.1002/asia.200800391}, + Volume = {4}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.200800391}} + +@article{Kil06, + Abstract = {Conformational control of the receptor-fluorophore orientation of BF2 chelated azadipyrromethene sensors reveals two photophysically different modes of analyte triggered fluorescence switching both of which exhibit large off-on fluorescence intensity responses to the light input-output of the sensors in the visible red spectral region.}, + Author = {Killoran, John and O{'}Shea, Donal F.}, + Date-Added = {2015-10-30 10:31:59 +0000}, + Date-Modified = {2015-10-30 10:32:05 +0000}, + Doi = {10.1039/B513878G}, + Issue = {14}, + Journal = {Chem. Commun.}, + Pages = {1503-1505}, + Publisher = {The Royal Society of Chemistry}, + Title = {Impact of a conformationally restricted receptor on the BF2 chelated azadipyrromethene fluorosensing platform}, + Url = {http://dx.doi.org/10.1039/B513878G}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B513878G}} + +@article{Sat93, + Author = {Sathyamoorthi, Govindarao and Soong, Mou-Ling and Ross, Timothy W. and Boyer, Joseph H.}, + Date-Added = {2015-10-30 10:23:42 +0000}, + Date-Modified = {2015-10-30 10:23:52 +0000}, + Doi = {10.1002/hc.520040613}, + Issn = {1098-1071}, + Journal = {Heteroatom Chem.}, + Number = {6}, + Pages = {603--608}, + Publisher = {VCH Publishers, Inc.}, + Title = {Fluorescent tricyclic β-azavinamidine--BF2 complexes}, + Url = {http://dx.doi.org/10.1002/hc.520040613}, + Volume = {4}, + Year = {1993}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/hc.520040613}} + +@article{Mal15, + Author = {Eranda Maligaspe and Tom J. Pundsack and Lauren M. Albert and Yuriy V. Zatsikha and Pavlo V. Solntsev and David A. Blank and Victor N. Nemykin}, + Date-Added = {2015-10-30 08:11:20 +0000}, + Date-Modified = {2015-10-30 08:11:34 +0000}, + Doi = {10.1021/acs.inorgchem.5b00494}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {4167--4174}, + Title = {Synthesis and Charge-Transfer Dynamics in a Ferrocene-Containing Organoboryl aza-BODIPY Donor--Acceptor Triad with Boron as the Hub}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00494}} + +@article{Shi15, + Author = {Shimizu , Soji and Murayama, Ai and Haruyama, Takuya and Iino, Taku and Mori, Shigeki and Furuta , Hiroyuki and Kobayashi , Nagao}, + Date-Added = {2015-10-30 08:05:37 +0000}, + Date-Modified = {2016-10-08 17:30:48 +0000}, + Doi = {10.1002/chem.201501464}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {aggregation, dyes/pigments, fluorescence, nitrogen heterocycles, solid-state emission}, + Number = {37}, + Pages = {12996--13003}, + Publisher = {WILEY-VCH Verlag}, + Title = {Benzo[c,d]indole-Containing Aza-BODIPY Dyes: Asymmetrization-Induced Solid-State Emission and Aggregation-Induced Emission Enhancement as New Properties of a Well-Known Chromophore}, + Url = {http://dx.doi.org/10.1002/chem.201501464}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201501464}} + +@article{Liu11e, + Author = {Liu, Hanzhuang and Mack, John and Guo, Qiuli and Lu, Hua and Kobayashi, Nagao and Shen, Zhen}, + Date-Added = {2015-10-30 07:53:53 +0000}, + Date-Modified = {2015-10-30 07:54:06 +0000}, + Doi = {10.1039/C1CC15746A}, + Issue = {44}, + Journal = {Chem. Commun.}, + Pages = {12092--12094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A selective colorimetric and fluorometric ammonium ion sensor based on the H-aggregation of an aza-BODIPY with fused pyrazine rings}, + Url = {http://dx.doi.org/10.1039/C1CC15746A}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC15746A}} + +@article{Lu11, + Author = {Lu, Hua and Shimizu, Soji and Mack, John and Shen, Zhen and Kobayashi, Nagao}, + Date-Added = {2015-10-30 07:34:23 +0000}, + Date-Modified = {2015-10-30 07:34:31 +0000}, + Doi = {10.1002/asia.201000641}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {BODIPYs, density functional theory, dyes/pigments, fluorescence, IR spectroscopy}, + Number = {4}, + Pages = {1026--1037}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Spectroscopic Properties of Fused-Ring-Expanded Aza-Boradiazaindacenes}, + Url = {http://dx.doi.org/10.1002/asia.201000641}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201000641}} + +@article{Kha14, + Author = {Khan, Tamanna K. and Sheokand, Preeti and Agarwal, Neeraj}, + Date-Added = {2015-10-29 15:51:05 +0000}, + Date-Modified = {2015-10-29 15:51:18 +0000}, + Doi = {10.1002/ejoc.201301300}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Fluorescence, Dyes/pigments, C--C coupling, Organic electronics, Boron}, + Number = {7}, + Pages = {1416--1422}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Studies of Aza-BODIPY-Based Ï€-Conjugates for Organic Electronic Applications}, + Url = {http://dx.doi.org/10.1002/ejoc.201301300}, + Volume = {2014}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201301300}} + +@article{Aff14, + Abstract = {Photoactive 2-(2[prime or minute]-hydroxyphenyl)benzoxazole-1{,}4-dihydropyridine (HBO-DHP) dyads were obtained by a multicomponent one-pot Hantzsch synthesis using a fluorescent aldehyde{,} a 1{,}3-dicarbonylic compound and ammonium acetate. The key step in this synthetic methodology was the synthesis of the formyl benzoxazole derivative through a Duff-modified functionalization protocol. UV-Vis absorption and fluorescence emission spectroscopies were also applied to better understand the photophysics of these compounds. The three novel fluorescent compounds were obtained in moderate yields as stable solids with absorption in the UV region and emission in the blue-green region. Preliminary results indicate that after excitation both HBO and DHP fluorophores behave independently in the HBO-DHP structure.}, + Author = {Affeldt, Ricardo Ferreira and de Amorim Borges, Antonio Cesar and Russowsky, Dennis and Severo Rodembusch, Fabiano}, + Date-Added = {2015-10-29 09:17:42 +0000}, + Date-Modified = {2015-10-29 09:17:46 +0000}, + Doi = {10.1039/C4NJ00777H}, + Issue = {9}, + Journal = {New J. Chem.}, + Pages = {4607-4614}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis and fluorescence properties of benzoxazole-1{,}4-dihydropyridine dyads achieved by a multicomponent reaction}, + Url = {http://dx.doi.org/10.1039/C4NJ00777H}, + Volume = {38}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4NJ00777H}} + +@article{Seo13, + Author = {Seo, S. and Kim, D. and Jang, G. and Kim, D.-M. and Kim, D. W. and Seo, B.-K. and Lee, K.-W. and Lee, T. S.}, + Date-Added = {2015-10-29 09:13:16 +0000}, + Date-Modified = {2015-10-29 09:14:22 +0000}, + Journal = {React. Funct. Polym.}, + Pages = {451-456}, + Volume = {73}, + Year = {2013}} + +@article{Ala15a, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and S{\'a}nchez, F. and Moreno, M. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:12:38 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14569-14581}, + Volume = {17}, + Year = {2015}} + +@article{Ala15b, + Author = {Alarcos, N. and Guti{\'e}rrez, M. and Liras, M. and {\'a}nchez, F. and Douhal, A.}, + Date-Added = {2015-10-29 09:12:27 +0000}, + Date-Modified = {2015-10-29 09:13:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16257-16269}, + Volume = {17}, + Year = {2015}} + +@article{Gui15, + Author = {Mario Gutierrez and Noem{\'\i} Alarcos and Marta Liras and F{\'e}lix S{\'a}nchez and Abderrazzak Douhal}, + Date-Added = {2015-10-29 09:07:22 +0000}, + Date-Modified = {2015-10-29 09:07:35 +0000}, + Doi = {10.1021/jp511345z}, + Eprint = {http://dx.doi.org/10.1021/jp511345z}, + Journal = {J. Phys. Chem. B}, + Number = {2}, + Pages = {552--562}, + Title = {Switching to a Reversible Proton Motion in a Charge-Transferred Dye}, + Url = {http://dx.doi.org/10.1021/jp511345z}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511345z}} + +@article{Hol02, + Abstract = {Three new benzazole isothiocyanate (BzITC) fluorescent dyes, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzoxazole, 2-(5′-isothiocyanate-2′-hydroxyphenyl)benzimidazole and 2-(5′-isothiocyanate-2′-hydroxyphenyl)oxazole[4,5-b]pyridine, were synthesised, purified until optical purity grade and characterised by elemental analysis, 1H NMR, IR, UV--VIS and fluorescence spectroscopy. These dyes exhibit an intense fluorescence emission with a large Stokes shift due to an excited state intramolecular proton transfer (ESIPT) mechanism. The BzITCs were also studied for labelling three proteins (bovine serum albumin (BSA), concanavalin-A (con-A) and rabbit immunoglobulin G (rabbit IgG)) and the resulting conjugates presented good and stable fluorescence. A simple assay for detection of these proteins was reported here. The method is based on the direct fluorescence detection of protein-labelled with BzITC fluorophores after polyacrylamide gel electrophoresis and present potential use as fluorescent probes for proteins. }, + Author = {Marcelo G Holler and Leandra F Campo and Adriano Brandelli and Valter Stefani}, + Date-Added = {2015-10-29 09:00:55 +0000}, + Date-Modified = {2015-10-29 09:01:13 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Protein detection}, + Number = {1--3}, + Pages = {217--225}, + Title = {Synthesis and spectroscopic characterisation of 2-(2′-hydroxyphenyl)benzazole isothiocyanates as new fluorescent probes for proteins}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Volume = {149}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603002000084}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(02)00008-4}} + +@article{Abo13, + Author = {Abou-Zied, O. K.}, + Date-Added = {2015-10-29 08:57:22 +0000}, + Date-Modified = {2017-02-17 12:32:00 +0000}, + Journal = {RSC Adv.}, + Pages = {8747-8755}, + Title = {Spectroscopy of hydroxyphenyl benzazoles in solution and human serum albumin: detecting flexibility, specificity and high affinity of the warfarin drug binding site}, + Volume = {3}, + Year = {2013}} + +@article{Hof14, + Author = {Hofener, S.}, + Date-Added = {2015-10-27 09:16:48 +0000}, + Date-Modified = {2015-10-27 09:17:28 +0000}, + Journal = {J. Comput. Chem.}, + Number = {23}, + Pages = {1716--1724}, + Title = {Coupled-cluster frozen-density embedding using resolution of the identity methods.}, + Volume = {35}, + Year = {2014}} + +@article{Sch12, + Author = {Tobias Schwabe and Kristian Sneskov and J{\'o}gvan Magnus Haugaard Olsen and Jacob Kongsted and Ove Christiansen and Christof H{\"a}ttig}, + Date-Added = {2015-10-27 09:16:10 +0000}, + Date-Modified = {2015-10-27 09:16:17 +0000}, + Doi = {10.1021/ct3003749}, + Eprint = {http://dx.doi.org/10.1021/ct3003749}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3274-3283}, + Title = {PERI--CC2: A Polarizable Embedded RI-CC2 Method}, + Url = {http://dx.doi.org/10.1021/ct3003749}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3003749}} + +@article{Liu12, + Author = {Xiaogang Liu and Jacqueline M. Cole and Paul G. Waddell and Tze-Chia Lin and Jignesh Radia and Anita Zeidler}, + Date-Added = {2015-10-27 07:21:33 +0000}, + Date-Modified = {2015-10-27 07:23:06 +0000}, + Doi = {10.1021/jp209925y}, + Eprint = {http://dx.doi.org/10.1021/jp209925y}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {727-737}, + Title = {Molecular Origins of Optoelectronic Properties in Coumarin Dyes: Toward Designer Solar Cell and Laser Applications}, + Url = {http://dx.doi.org/10.1021/jp209925y}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp209925y}} + +@article{Tas15, + Abstract = {Coumarins fused with other aromatic units have recently emerged as a hot topic of research. Their synthesis is partly based on classical methodologies such as Pechmann reaction or Knoevenagel condensation{,} but it also sparked the discovery of completely new pathways. In very recent years so-called vertically expanded coumarins were synthesized{,} effectively expanding the portfolio of existing architectures. A subtle relationship exists between the structure of fused coumarins and their optical properties. Although absorption of UV-radiation and light is a unifying theme among these [small pi]-expanded coumarins{,} the fluorescence properties strongly depend on the structure. The mode of fusion{,} the type of additional ring and the presence of electron-donating and electron-withdrawing substituents all influence the photophysical parameters. Recent advances made it possible to modulate their absorption from 300 nm to 550 nm{,} resulting in new coumarins emitting orange light. This review serves as a guide through both synthesis strategies and structure-property relationship nuances. Strong intramolecular charge-transfer character made it possible to reach suitable values of two-photon absorption cross-section. Photophysical advantages of [small pi]-expanded coumarins have been already utilized in fluorescent probes and two-photon excited fluorescence microscopy.}, + Author = {Tasior, Mariusz and Kim, Dokyoung and Singha, Subhankar and Krzeszewski, Maciej and Ahn, Kyo Han and Gryko, Daniel T.}, + Date-Added = {2015-10-27 07:21:08 +0000}, + Date-Modified = {2015-10-27 07:21:26 +0000}, + Doi = {10.1039/C4TC02665A}, + Issue = {7}, + Journal = {J. Mater. Chem. C}, + Pages = {1421-1446}, + Publisher = {The Royal Society of Chemistry}, + Title = {$\Pi$-Expanded coumarins: synthesis{,} optical properties and applications}, + Url = {http://dx.doi.org/10.1039/C4TC02665A}, + Volume = {3}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TC02665A}} + +@article{Hog84, + Author = {Hogberg, T. and Vora, M. and Drake, S. D. and MLitscher, L. A. and Chu, D. T. W.}, + Date-Added = {2015-10-27 07:12:52 +0000}, + Date-Modified = {2015-10-27 07:14:17 +0000}, + Journal = {Acta Chem. Scand. B}, + Pages = {359--366}, + Title = {Structure--Activity Relationships among DNA-Gyrase Inhibitors. Synthesis and Antimicrobial Evaluation of Chromones and Coumarins Related to Oxolinic Acid}, + Volume = {38}, + Year = {1984}} + +@article{Por06, + Author = {Poronik, E.M. and Shandura, M.P. and Kovtun, Yu.P.}, + Date-Added = {2015-10-27 07:10:40 +0000}, + Date-Modified = {2015-10-27 07:10:47 +0000}, + Doi = {10.1007/s10593-006-0102-6}, + Issn = {0009-3122}, + Journal = {Chem. Heterocyc. Compd.}, + Keywords = {6H,7H-[1]benzopyrano[3,4-c][1]benzopyran-6,7-dione; coumarinocoumarin; fluorescence}, + Language = {English}, + Number = {3}, + Pages = {410-411}, + Publisher = {Kluwer Academic Publishers-Consultants Bureau}, + Title = {Synthesis of 6H,7H-[1]benzopyrano-[3,4-c][1]benzopyran-6,7-diones}, + Url = {http://dx.doi.org/10.1007/s10593-006-0102-6}, + Volume = {42}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10593-006-0102-6}} + +@article{Du15, + Author = {Likai Du and Zhenggang Lan}, + Date-Added = {2015-10-21 13:22:51 +0000}, + Date-Modified = {2015-10-21 13:23:00 +0000}, + Doi = {10.1021/ct501106d}, + Eprint = {http://dx.doi.org/10.1021/ct501106d}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1360-1374}, + Title = {An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications}, + Url = {http://dx.doi.org/10.1021/ct501106d}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct501106d}} + +@article{Lau14c, + Author = {Laurent, Ad{\`e}leD. and Jacquemin, Denis}, + Date-Added = {2015-10-21 13:08:50 +0000}, + Date-Modified = {2015-10-21 13:08:50 +0000}, + Doi = {10.1007/s11426-014-5156-1}, + Issn = {1674-7291}, + Journal = {Sc. China Chem.}, + Keywords = {excited-state intramolecular proton transfer (ESIPT); time-dependent density functional theory (TD-DFT); benzoselenadiazole}, + Language = {English}, + Number = {10}, + Pages = {1363-1368}, + Publisher = {Science China Press}, + Title = {Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look}, + Url = {http://dx.doi.org/10.1007/s11426-014-5156-1}, + Volume = {57}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11426-014-5156-1}} + +@misc{zzz-bse-1, + Date-Added = {2015-09-24 06:35:53 +0000}, + Date-Modified = {2015-09-24 06:35:53 +0000}, + Note = {The $t_1^+$ notation means a time infinitesimally larger than $t_1$ for causality}} + +@article{Bae13, + Abstract = {A number of consequences of the presence of the exchange-correlation hole potential in the Kohn-Sham potential are elucidated. One consequence is that the HOMO-LUMO orbital energy difference in the KS-DFT model (the KS gap) is not }, + Author = {Baerends, E. J. and Gritsenko, O. V. and van Meer, R.}, + Date-Added = {2015-09-11 11:29:17 +0000}, + Date-Modified = {2015-09-11 11:29:20 +0000}, + Doi = {10.1039/C3CP52547C}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16408-16425}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Kohn-Sham gap{,} the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies}, + Url = {http://dx.doi.org/10.1039/C3CP52547C}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52547C}} + +@article{Jac16c, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Modified = {2016-10-01 10:17:19 +0000}, + Journal = {Mol. Phys.}, + Pages = {957--967}, + Title = {Assessment of the Convergence of Partially Self-Consistent BSE/$GW$ Calculations}, + Volume = {114}, + Year = {2015}} + +@article{Lju15, + Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and Sanchez-Portal, D.}, + Date-Modified = {2017-01-18 03:18:25 +0000}, + Journal = {Phys. Rev. B}, + Pages = {075422}, + Title = {Cubic-Scaling Iterative Solution of the Bethe-Salpeter Equation for Finite Systems}, + Volume = {92}, + Year = {2015}} + +@article{Eps41, + Author = {L. F. Epstein and F. Karush and E. Rabinowitch}, + Date-Added = {2015-08-27 13:22:18 +0000}, + Date-Modified = {2015-08-27 13:22:51 +0000}, + Doi = {10.1364/JOSA.31.000077}, + Journal = {J. Opt. Soc. Am.}, + Month = {Jan}, + Number = {1}, + Pages = {77--84}, + Publisher = {OSA}, + Title = {A Spectrophotometric Study of Thionine}, + Url = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Volume = {31}, + Year = {1941}, + Bdsk-Url-1 = {http://www.osapublishing.org/abstract.cfm?URI=josa-31-1-77}, + Bdsk-Url-2 = {http://dx.doi.org/10.1364/JOSA.31.000077}} + +@article{Lai84, + Author = {W. C. Lai and N. S. Dixit and R. A. Mackay}, + Date-Added = {2015-08-27 13:18:42 +0000}, + Date-Modified = {2015-08-27 13:18:54 +0000}, + Doi = {10.1021/j150666a051}, + Eprint = {http://dx.doi.org/10.1021/j150666a051}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5364--5368}, + Title = {Formation of H aggregates of thionine dye in water}, + Url = {http://dx.doi.org/10.1021/j150666a051}, + Volume = {88}, + Year = {1984}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j150666a051}} + +@article{Neu00, + Author = {Neumann, Miguel G. AND Gessner, Fergus AND Cione, Ana P. P. AND Sartori, Rog\~A\copyrightrio A. AND Cavalheiro, Carla C. Schmitt}, + Crossref = {10.1590/S0100-40422000000600016}, + Date-Added = {2015-08-27 13:07:11 +0000}, + Date-Modified = {2015-08-27 13:07:34 +0000}, + Issn = {0100-4042}, + Journal = {{Qu\~A\-mica Nova}}, + Language = {pt}, + Month = {12}, + Pages = {818--824}, + Publisher = {scielo}, + Title = {{Intera\~A\S\~A\mues entre corantes e argilas em suspens\~A\poundso aquosa}}, + Url = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}, + Volume = {23}, + Year = {2000}, + Bdsk-Url-1 = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422000000600016&nrm=iso}} + +@article{Bas01, + Author = {Basu, S. and Ray, D. and Bhowmik, B. B.}, + Date-Added = {2015-08-27 13:02:53 +0000}, + Date-Modified = {2015-08-27 13:04:21 +0000}, + Journal = {Indian J. Chem.}, + Pages = {460--465}, + Title = {Photophysical studies of thionine dye in different solvents and in PC liposome}, + Volume = {40A}, + Year = {2001}} + +@article{Gha08, + Author = {A. Ghanadzadeh and A. Zeini and A. Kashef and M. Moghadam}, + Date-Added = {2015-08-27 12:52:31 +0000}, + Date-Modified = {2015-08-27 12:52:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}, + Issn = {0167-7322}, + Journal = {J. Mol. Liquids}, + Keywords = {Exciton theory}, + Number = {1--3}, + Pages = {100--106}, + Title = {Concentration effect on the absorption spectra of oxazine1 and methylene blue in aqueous and alcoholic solutions}, + Url = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Volume = {138}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0167732207001626}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molliq.2007.09.005}} + +@article{Sin67, + Author = {G. S. Singhal and Eugene Rabinowitch}, + Date-Added = {2015-08-27 12:47:05 +0000}, + Date-Modified = {2015-08-27 12:47:19 +0000}, + Doi = {10.1021/j100869a039}, + Eprint = {http://dx.doi.org/10.1021/j100869a039}, + Journal = {J. Phys. Chem.}, + Number = {10}, + Pages = {3347--3349}, + Title = {Changes in the absorption spectrum of methylene blue with pH}, + Url = {http://dx.doi.org/10.1021/j100869a039}, + Volume = {71}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100869a039}} + +@article{Heg05, + Author = {Dominik Heger,† and Jaromr Jirkovsk,‡ and and Petr Kln*,†}, + Date-Added = {2015-08-27 12:43:25 +0000}, + Date-Modified = {2015-08-27 12:43:41 +0000}, + Doi = {10.1021/jp050439j}, + Eprint = {http://dx.doi.org/10.1021/jp050439j}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {6702--6709}, + Title = {Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy}, + Url = {http://dx.doi.org/10.1021/jp050439j}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp050439j}} + +@article{Ber73b, + Author = {K. Bergmann and C. T. O'Konski}, + Date-Added = {2015-08-27 12:32:45 +0000}, + Date-Modified = {2015-08-27 12:33:00 +0000}, + Doi = {10.1021/j100804a048}, + Eprint = {http://dx.doi.org/10.1021/j100804a048}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {2169-2177}, + Title = {A SPECTROSCOPIC STUDY OF METHYLENE BLUE MONOMER, DIMER, AND COMPLEXES WITH MONTMORILLONITE}, + Url = {http://dx.doi.org/10.1021/j100804a048}, + Volume = {67}, + Year = {1963}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100804a048}} + +@article{Bal70, + Abstract = {The optical absorption bandshapes of the monomeric and dimeric states in aqueous solution of Acridine Orange{,} Thionine{,} and Methylene Blue are presented. They differ significantly from those previously reported. By making use of local field theory the positions and bandshapes of the dimer spectra can be well reproduced but the presence of an isosbestic point at low frequency is anomalous.}, + Author = {Ballard, R. E. and Park, C. H.}, + Date-Added = {2015-08-27 12:28:32 +0000}, + Date-Modified = {2015-08-27 12:28:40 +0000}, + Doi = {10.1039/J19700001340}, + Issue = {0}, + Journal = {J. Chem. Soc. A}, + Pages = {1340--1343}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical absorption bandshapes of Acridine Orange{,} Thionine{,} and Methylene Blue in monomeric and dimeric states}, + Url = {http://dx.doi.org/10.1039/J19700001340}, + Year = {1970}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J19700001340}} + +@article{Ant99, + Abstract = {The monomer--dimer equilibrium in several ionic dyes (Methylene Blue, Acridine Orange, Nile Blue A, Neutral Red, Rhodamine 6G and Safranine O) has been investigated by means of UV--Vis spectroscopy. The data have been processed by a recently developed method for quantitative analysis of undefined mixtures, based on simultaneous resolution of the overlapping bands in the whole set of absorption spectra. In the cases of Acridine Orange a second chemometric approach has been used as a reference. It is based on a decomposition of the recorded spectra into a product of target and projection matrices using non iterative partial least squares (NIPALS). The matrices are then rotated to give the correct concentrations, spectral profiles of the components and the equilibrium constant. The dimeric constants determined by the two methods were in excellent agreement, evidencing the accuracy of the analysis. From the calculated dimeric constant and monomer and dimer spectra, the structures of the dimeric forms of the studied dyes are estimated. }, + Author = {L. Antonov and G. Gergov and V. Petrov and M. Kubista and J. Nygren}, + Date-Added = {2015-08-26 14:50:46 +0000}, + Date-Modified = {2015-08-26 14:50:54 +0000}, + Doi = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}, + Issn = {0039-9140}, + Journal = {Talanta}, + Keywords = {Ionic dyes}, + Number = {1}, + Pages = {99--106}, + Title = {UV/Vis spectroscopic and chemometric study on the aggregation of ionic dyes in water}, + Url = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Volume = {49}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0039914098003488}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0039-9140(98)00348-8}} + +@article{Sha08, + Abstract = {The host-guest interactions of the neutral (AO) and cationic (AOH+) forms of the dye acridine orange with the macrocyclic hosts cucurbit[7]uril (CB7) and [small beta]-cyclodextrin ([small beta]-CD) were investigated by using ground-state absorption and steady-state as well as time-resolved fluorescence measurements. The cationic form undergoes no significant complexation with [small beta]-CD{,} but binds strongly with CB7 (Keq = 2.0 [times] 105 M-1){,} causing a large enhancement in fluorescence intensity and lifetime of the dye in the latter host. The strong and selective binding of AOH+ with CB7 is attributed to ion-dipole interactions involving the ureido carbonyl rims of CB7 and the charged AOH+. In contrast{,} the neutral AO form of the dye shows quite similar binding with both CB7 and [small beta]-CD{,} but the binding constants are lower by more than two orders of magnitude compared to that of the AOH+-CB7 system. CB7 and [small beta]-CD show a contrasting behavior in modifying the acid-base character of the dye{,} shifting its pKa by about 2.6 units upward and about 0.7 units downward{,} in the two respective cases. These divergent pKa shifts of the dye arise from the differential affinity of the two host molecules to encapsulate the protonated and neutral form of the dye.}, + Author = {Shaikh, Mhejabeen and Mohanty, Jyotirmayee and Singh, Prabhat K. and Nau, Werner M. and Pal, Haridas}, + Date-Added = {2015-08-26 14:39:47 +0000}, + Date-Modified = {2015-08-26 14:39:51 +0000}, + Doi = {10.1039/B715815G}, + Issue = {4}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {408-414}, + Publisher = {The Royal Society of Chemistry}, + Title = {Complexation of acridine orange by cucurbit[7]uril and [small beta]-cyclodextrin: photophysical effects and pKa shifts}, + Url = {http://dx.doi.org/10.1039/B715815G}, + Volume = {7}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B715815G}} + +@article{Alb65, + Author = {Albert, Adrien}, + Date-Added = {2015-08-26 13:46:05 +0000}, + Date-Modified = {2015-08-26 13:46:09 +0000}, + Doi = {10.1039/JR9650004653}, + Issue = {0}, + Journal = {J. Chem. Soc.}, + Pages = {4653-4657}, + Publisher = {The Royal Society of Chemistry}, + Title = {864. Acridine syntheses and reactions. Part VI. A new dehalogenation of 9-chloroacridine and its derivatives. Further acridine ionisation constants and ultraviolet spectra}, + Url = {http://dx.doi.org/10.1039/JR9650004653}, + Year = {1965}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/JR9650004653}} + +@article{Bar14, + Abstract = {The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems.}, + Author = {Barone, Vincenzo and Biczysko, Malgorzata and Borkowska-Panek, Monika and Bloino, Julien}, + Date-Added = {2015-08-19 09:06:58 +0000}, + Date-Modified = {2015-08-19 09:07:01 +0000}, + Doi = {10.1002/cphc.201402300}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {chlorophyll, environmental effects, line shapes, UV/Vis spectra, vibronic effects}, + Number = {15}, + Pages = {3355--3364}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a}, + Url = {http://dx.doi.org/10.1002/cphc.201402300}, + Volume = {15}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201402300}} + +@article{Bai13, + Author = {Baiardi, Alberto and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-19 08:51:20 +0000}, + Date-Modified = {2015-08-19 08:51:31 +0000}, + Doi = {10.1021/ct400450k}, + Eprint = {http://dx.doi.org/10.1021/ct400450k}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4097--4115}, + Title = {General Time Dependent Approach to Vibronic Spectroscopy Including Franck--Condon, Herzberg--Teller, and Duschinsky Effects}, + Url = {http://dx.doi.org/10.1021/ct400450k}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400450k}} + +@article{Bre10, + Abstract = {A nonlinear-least-squares algorithm was implemented in the context of iterative fitting of UV--visible spectra. This model mixes energetic transition data computed by a TD-DFT approach, using exchange and correlation hybrid functionals, with parameters determined by curve fitting. UV--visible spectra are modeled as a sum of gaussian function with a full width at half maximum (FWHM) fitted for each electronic transition. This model mixing theoretical and experimental data, is able to reproduce experiments with a faithful similarity. }, + Author = {Eric A.G. Br\'emond and Jerome Kieffer and Carlo Adamo}, + Date-Added = {2015-08-18 06:46:48 +0000}, + Date-Modified = {2015-08-18 06:50:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}, + Issn = {0166-1280}, + Journal = {Journal of Molecular Structure: THEOCHEM}, + Keywords = {Curve fitting}, + Number = {1--3}, + Pages = {52--56}, + Title = {A reliable method for fitting TD-DFT transitions to experimental UV--visible spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Volume = {954}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128010003180}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2010.04.038}} + +@incollection{Hui15, + Author = {Huix-Rotllant, Miquel and Nikiforov, Alexander and Thiel, Walter and Filatov, Michael}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-08-17 07:51:30 +0000}, + Date-Modified = {2015-08-17 07:54:01 +0000}, + Keywords = {conical intersections; ensemble DFT; excited states; spin-flip TD-DFT; TD-DFT}, + Language = {English}, + Pages = {1-32}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Description of Conical Intersections with Density Functional Methods}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2015_631}} + +@article{Lat15b, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:44:16 +0000}, + Date-Modified = {2015-08-08 10:44:35 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {7253--7257}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Vaz15, + Author = {Vazart, Fanny and Latouche, Camille and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:41:25 +0000}, + Date-Modified = {2015-08-08 10:41:37 +0000}, + Doi = {10.1021/acs.inorgchem.5b00734}, + Eprint = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5588--5595}, + Title = {Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}, + Volume = {54}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.inorgchem.5b00734}} + +@article{Lat15, + Author = {Latouche, Camille and Skouteris, Dimitrios and Palazzetti, Federico and Barone, Vincenzo}, + Date-Added = {2015-08-08 10:38:30 +0000}, + Date-Modified = {2015-08-08 10:38:42 +0000}, + Doi = {10.1021/acs.jctc.5b00257}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3281--3289}, + Title = {TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00257}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00257}} + +@article{Cha13c, + Author = {Chantzis, Agisilaos and Laurent, Ad{\`e}le D. and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2015-08-08 10:36:47 +0000}, + Date-Modified = {2015-08-08 10:37:01 +0000}, + Doi = {10.1021/ct400597f}, + Eprint = {http://dx.doi.org/10.1021/ct400597f}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4517--4525}, + Title = {Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?}, + Url = {http://dx.doi.org/10.1021/ct400597f}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400597f}} + +@article{Car13c, + Author = {Caricato, Marco}, + Date-Added = {2015-08-08 09:42:03 +0000}, + Date-Modified = {2018-05-08 13:13:20 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4816482}, + Eid = 044116, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044116}, + Title = {A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/4/10.1063/1.4816482}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4816482}} + +@article{Dre15, + Author = {Dreuw, Andreas and Wormit, Michael}, + Date-Added = {2015-07-22 09:41:07 +0000}, + Date-Modified = {2016-10-08 17:52:43 +0000}, + Doi = {10.1002/wcms.1206}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {1}, + Pages = {82--95}, + Publisher = {Wiley Periodicals, Inc.}, + Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, + Url = {http://dx.doi.org/10.1002/wcms.1206}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1206}} + +@article{Hir15, + Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + Date-Added = {2015-06-30 07:48:41 +0000}, + Date-Modified = {2017-01-18 03:18:04 +0000}, + Doi = {10.1103/PhysRevB.91.205111}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {8}, + Pages = {205111}, + Publisher = {American Physical Society}, + Title = {All-Electron $GW$+Bethe-Salpeter Calculations on Small Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.205111}} + +@misc{zzz-bse2-6, + Date-Added = {2015-06-26 12:19:01 +0000}, + Date-Modified = {2015-06-26 12:19:01 +0000}, + Note = {Thiophene containing: {\bfseries XIV}, {\bfseries XV}, {\bfseries XVIII}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries LII}, {\bfseries LIII}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXII}, {\bfseries XLIII}, {\bfseries LXVII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-5, + Date-Added = {2015-06-26 12:17:25 +0000}, + Date-Modified = {2015-06-26 12:17:25 +0000}, + Note = {Hydrocarbons: {\bfseries I}, {\bfseries X}, {\bfseries XX} and {\bfseries XLI}--{\bfseries XLVII}.}} + +@misc{zzz-bse2-4, + Date-Added = {2015-06-26 12:14:15 +0000}, + Date-Modified = {2015-06-26 12:14:15 +0000}, + Note = {Dipolar CT subgroup: {\bfseries III}, {\bfseries XIII}, {\bfseries XXIV}, {\bfseries XXXV}, {\bfseries LIX}, {\bfseries LXXII}, {\bfseries LXXIII}, {\bfseries LXXIV} and {\bfseries LXXV}.}} + +@misc{zzz-bse2-1, + Date-Added = {2015-06-26 12:11:27 +0000}, + Date-Modified = {2015-06-26 12:11:27 +0000}, + Note = {This subsect includes 33 dyes: {\bfseries I}, {\bfseries II}, {\bfseries III}, {\bfseries IV}, {\bfseries V}, {\bfseries VI}, {\bfseries VII}, {\bfseries VIII}, {\bfseries IX}, {\bfseries X}, {\bfseries XI}, {\bfseries XII}, {\bfseries XIV}, {\bfseries XV}, {\bfseries XVI}, {\bfseries XVII}, {\bfseries XIX}, {\bfseries XXI}, {\bfseries XXII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXXIV}, {\bfseries XLI}, {\bfseries XLII}, {\bfseries XLIII}, {\bfseries XLV}, {\bfseries XLVI}, {\bfseries XLIX}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LXI}, {\bfseries LXII} and {\bfseries LXIII}.}} + +@article{Fab15, + Author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2015-06-26 11:12:22 +0000}, + Date-Modified = {2017-01-18 03:13:43 +0000}, + Doi = {10.1103/PhysRevB.91.155109}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {9}, + Pages = {155109}, + Publisher = {American Physical Society}, + Title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.91.155109}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.91.155109}} + +@article{Pri15b, + Abstract = {The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units{,} such as thiophene and its oligomers{,} is as challenging as it is contentious. A comprehensive excited state dynamics analysis of these systems utilizing reliable electronic structure approaches is currently lacking{,} with earlier pictures of the photochemistry of these systems being conceived based upon high-level static computations or lower level dynamic trajectories. Here a detailed surface hopping molecular dynamics of thiophene and bithiophene using the algebraic diagrammatic construction to second order (ADC(2)) method is presented. Our findings illustrate that ring puckering plays an important role in thiophene photochemistry and that the photostability increases when going upon dimerization into bithiophene.}, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Corminboeuf, Clemence}, + Date-Added = {2015-06-25 12:43:42 +0000}, + Date-Modified = {2015-06-25 12:43:52 +0000}, + Doi = {10.1039/C5CP01429H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14719--14730}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems}, + Url = {http://dx.doi.org/10.1039/C5CP01429H}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP01429H}} + +@article{Pla15, + Author = {Plasser, Felix and Dreuw, Andreas}, + Date-Added = {2015-06-25 12:39:31 +0000}, + Date-Modified = {2015-06-25 12:46:18 +0000}, + Doi = {10.1021/jp5122917}, + Eprint = {http://dx.doi.org/10.1021/jp5122917}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1023--1036}, + Title = {High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes}, + Url = {http://dx.doi.org/10.1021/jp5122917}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5122917}} + +@article{Aqu14, + Abstract = {A comprehensive theoretical study of the electronically excited states in complexes between tetracyanoethylene (TCNE) and three aromatic electron donors{,} benzene{,} naphthalene and anthracene{,} was performed with a focus on charge transfer (CT) transitions. The results show that the algebraic diagrammatic construction method to second order (ADC(2)) provides excellent possibilities for reliable calculations of CT states. Significant improvements in the accuracy of the computed transition energies are obtained by using the scaled opposite-spin (SOS) variant of ADC(2). Solvent effects were examined on the basis of the conductor-like screening model (COSMO) which has been implemented recently in the ADC(2) method. The dielectric constant and the refractive index of dichloromethane have been chosen in the COSMO calculations to compare with experimental solvatochromic effects. The computation of optimized ground state geometries and enthalpies of formation has been performed at the second-order Moller-Plesset perturbation theory (MP2) level. By comparison with experimental data and with high-level coupled-cluster methods including explicitly correlated (F12) wave functions{,} the importance of the SOS approach is demonstrated for the ground state as well. In the benzene-TCNE complex{,} the two lowest electronic excitations are of CT character whereas in the naphthalene and anthracene TCNE complexes three low-lying CT states are observed. As expected{,} they are strongly stabilized by the solvent. Geometry optimization in the lowest excited state allowed the calculation of fluorescence transitions. Solvent effects lead to a zero gap between S1 and S0 for the anthracene-TCNE complex. Therefore{,} in the series of benzene-TCNE to anthracene a change from a radiative to a nonradiative decay mechanism to the ground state is to be expected.}, + Author = {Aquino, Adelia A. J. and Borges, Itamar and Nieman, Reed and Kohn, Andreas and Lischka, Hans}, + Date-Added = {2015-06-25 12:37:20 +0000}, + Date-Modified = {2015-06-25 12:37:29 +0000}, + Doi = {10.1039/C4CP02900C}, + Issue = {38}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20586--20597}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes}, + Url = {http://dx.doi.org/10.1039/C4CP02900C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02900C}} + +@article{Sta06, + Abstract = {Doubly excited states play important roles in the low-energy region of the optical spectra of polyenes and their investigation has been subject of theoretical and experimental studies for more than 30 years now and still is in the focus of ongoing research. In this work, we address the question why doubly excited states play a role in the low-energy region of the optical spectrum of molecular systems at all, since from a naive point of view one would expect their excitation energy approximately twice as large as the one of the corresponding single excitation. Furthermore, we show that extended-ADC(2) is well suited for the balanced calculation of the low-lying excited 2 1 A g - , 1 1 B u - and 1 1 B u + states of long all-trans polyenes, which are known to possess substantial double excitation character. A careful re-investigation of the performance of \{TDDFT\} calculations for these states reveals that the previously reported good performance for the 2 1 A g - state relies heavily on fortuitous cancellation of errors. Finally, the title question is answered such that for short polyenes the lowest excited 2 1 A g - and 1 1 B u - states can clearly be classified as doubly excited, whereas the 1 1 A g - ground state is essentially represented by the (ground-state) \{HF\} determinant. For longer polyenes, in addition to increasing double excitation contributions in the 2 1 A g - and 1 1 B u - states, the ground state itself aquires substantial double excitation character (45% in C22H24), so that the transition from the ground state to these excited states should not be addressed as the excitation of two electrons relative to the 1 1 A g - ground state. }, + Author = {Jan Hendrik Starcke and Michael Wormit and Jochen Schirmer and Andreas Dreuw}, + Date-Added = {2015-06-25 12:20:40 +0000}, + Date-Modified = {2015-06-25 12:20:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Time-dependent density functional theory}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {39--49}, + Title = {How much double excitation character do the lowest excited states of linear polyenes have?}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406004022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.07.020}} + +@misc{zzz-bse2-3, + Date-Added = {2015-06-25 11:03:17 +0000}, + Date-Modified = {2015-06-25 11:03:17 +0000}, + Note = {Cyanine-like subgroup: {\bfseries II}, {\bfseries XI}, {\bfseries XIX}, {\bfseries XXV}, {\bfseries LI}, {\bfseries LII}, {\bfseries LIII} and {\bfseries LXXIX}.}} + +@misc{zzz-bse2-gw, + Date-Added = {2015-06-25 10:48:05 +0000}, + Date-Modified = {2015-06-26 12:13:25 +0000}, + Note = {The ionization potentail and the HOMO-LUMO gap computed with ev$GW$@M06-2X are 6.93 eV and 5.95 eV, in perfect match with experimental values: 6.97 eV (vertical) and 5.9 eV (experimental data). These latter data come from the NIST database http://webbook.nist.gov/chemistry/ (last accessed: 25 June 2015).}} + +@article{Moo15, + Author = {Moore, Barry and Sun, Haitao and Govind, Niranjan and Kowalski, Karol and Autschbach, Jochen}, + Date-Added = {2015-06-25 09:36:17 +0000}, + Date-Modified = {2015-06-25 09:36:32 +0000}, + Doi = {10.1021/acs.jctc.5b00335}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Journal = {J. Chem. Theory Comput.}, + Pages = {xxx-xxx}, + Title = {Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00335}, + Volume = {xxxx}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00335}} + +@article{Cer14, + Author = {Cer{\'o}n-Carrasco, Jos{\'e} P. and Jacquemin, Denis and Laurence, Christian and Planchat, Aur{\'e}lien and Reichardt, Christian and Sra{\"\i}di, Khadija}, + Date-Added = {2015-06-24 11:29:29 +0000}, + Date-Modified = {2015-06-24 14:48:35 +0000}, + Doi = {10.1021/jp501534n}, + Eprint = {http://dx.doi.org/10.1021/jp501534n}, + Journal = {J. Phys. Chem. B}, + Number = {17}, + Pages = {4605--4614}, + Title = {Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations}, + Url = {http://dx.doi.org/10.1021/jp501534n}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501534n}} + +@article{Mac14, + Author = {Machado, Vanderlei G. and Stock, Rafaela I. and Reichardt, Christian}, + Date-Added = {2015-06-24 11:27:07 +0000}, + Date-Modified = {2015-06-24 14:48:44 +0000}, + Doi = {10.1021/cr5001157}, + Eprint = {http://dx.doi.org/10.1021/cr5001157}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10429-10475}, + Title = {Pyridinium N-Phenolate Betaine Dyes}, + Url = {http://dx.doi.org/10.1021/cr5001157}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr5001157}} + +@misc{zzz-bse2-7, + Date-Added = {2015-06-23 10:46:39 +0000}, + Date-Modified = {2015-06-26 12:21:22 +0000}, + Note = {Keto group: {\bfseries III}, {\bfseries V}, {\bfseries VI}, {\bfseries VIII}, {\bfseries XI}, {\bfseries XII}, {\bfseries XVIII}, {\bfseries XXIII}, {\bfseries XXIV}, {\bfseries XXVIII}, {\bfseries XXIX}, {\bfseries XXX}, {\bfseries XXXI}, {\bfseries XXXII}, {\bfseries XXXV}, {\bfseries LIV}, {\bfseries LV}, {\bfseries LVI}, {\bfseries LX}, {\bfseries LXI}, {\bfseries LXV}, {\bfseries LXXVI}, {\bfseries LXXVII} and {\bfseries LXXVIII}.}} + +@article{Bru15, + Author = {Bruneval, Fabien and Hamed, Samia M. and Neaton, Jeffrey B.}, + Date-Added = {2015-06-23 10:18:43 +0000}, + Date-Modified = {2017-01-18 03:19:11 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4922489}, + Eid = 244101, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244101}, + Title = {A Systematic Benchmark of the Ab Initio Bethe-Salpeter Equation Approach for Low-Lying Optical Excitations of Small Organic Molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4922489}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4922489}} + +@book{Fer01, + Address = {Weinheim}, + Author = {Feringa, Ben L.}, + Date-Added = {2015-06-22 14:01:35 +0000}, + Date-Modified = {2015-06-22 14:01:35 +0000}, + Isbn = {3-527-29965-3}, + Publisher = {Wiley-VCH}, + Title = {Molecular Switches}, + Year = 2001} + +@misc{zzz-bse, + Date-Added = {2015-06-15 12:09:37 +0000}, + Date-Modified = {2015-06-15 12:09:37 +0000}, + Note = {The Migdal-Galitskii total energy formalism allows calculating total energies within the many-body Green's function GW approach. Work is needed along that line to better assess the gain in accuracy as compared to DFT for standard covalent systems. For a latest study, see: Caruso, F.; Rinke, P.; Ren, X.; Scheffler, M.; Rubio, A., \emph{Phys. Rev. B} \textbf{2012}, \emph{86}, 081102.}} + +@article{Niu12, + Author = {Niu, Song-lin and Massif, C{\'e}drik and Ulrich, Gilles and Renard, Pierre-Yves and Romieu, Anthony and Ziessel, Raymond}, + Date-Added = {2015-06-04 13:14:41 +0000}, + Date-Modified = {2015-06-04 13:14:51 +0000}, + Doi = {10.1002/chem.201103613}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {biolabeling, BODIPYs, fluorescence, sulfonated linker, water soluble}, + Number = {23}, + Pages = {7229--7242}, + Publisher = {WILEY-VCH Verlag}, + Title = {Water-Soluble Red-Emitting Distyryl-Borondipyrromethene (BODIPY) Dyes for Biolabeling}, + Url = {http://dx.doi.org/10.1002/chem.201103613}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201103613}} + +@article{Niu11c, + Abstract = {The synthesis and preliminary bio-conjugation studies of a novel water-soluble red-emitting di-styryl BODIPY dye are disclosed. Aggregation behaviour of this compound under physiological conditions was suppressed by specific introduction of a di-sulfonated peptide-based linker at the mesophenyl substituent{,} sultonated styryl arms and short polyethyleneglycol chains at the boron center. Thus{,} a good quantum yield of 22% in PBS for this red-emitting BODIPY was obtained. Introduction of an activated ester function enabled successful bio-conjugation to monoclonal antibodies and proteins.}, + Author = {Niu, Song Lin and Massif, Cedrik and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves and Romieu, Anthony}, + Date-Added = {2015-06-04 13:13:17 +0000}, + Date-Modified = {2015-06-04 13:13:26 +0000}, + Doi = {10.1039/C0OB00693A}, + Issue = {1}, + Journal = {Org. Biomol. Chem.}, + Pages = {66-69}, + Publisher = {The Royal Society of Chemistry}, + Title = {Water-solubilisation and bio-conjugation of a red-emitting BODIPY marker}, + Url = {http://dx.doi.org/10.1039/C0OB00693A}, + Volume = {9}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0OB00693A}} + +@article{Zhu13, + Abstract = {A zinc(ii) chelator bis(pyridin-2-ylmethyl)amine moiety has been incorporated into three different highly water-soluble dyes{,} 2-formyl-BODIPY{,} 2{,}6-diformyl BODIPY{,} and 2{,}6-diformyl-1{,}7-distyryl-BODIPY{,} at 2-position and 2{,}6-positions{,} resulting in three highly water-soluble BODIPY-based fluorescent probes A{,} B and C for zinc(ii) ions. Fluorescent probes A and B display sensitive fluorescent responses with significant fluorescence enhancement to zinc(ii) ions at pH 7.0 while fluorescent probe C shows two distinct measurable fluorescent signals at 521 nm and 661 nm{,} and displays ratiometric responses to zinc(ii) ions with fluorescence quenching at 661 nm and fluorescence enhancement at 521 nm. These three fluorescent probes exhibit excellent sensitive and selective responses to zinc(ii) ions. Intracellular zinc(ii) concentration could be monitored in cancer cells with fluorescent probe C.}, + Author = {Zhu, Shilei and Zhang, Jingtuo and Janjanam, Jagadeesh and Vegesna, Giri and Luo, Fen-Tair and Tiwari, Ashutosh and Liu, Haiying}, + Date-Added = {2015-06-04 13:12:49 +0000}, + Date-Modified = {2015-06-04 13:12:52 +0000}, + Doi = {10.1039/C3TB00249G}, + Issue = {12}, + Journal = {J. Mater. Chem. B}, + Pages = {1722-1728}, + Publisher = {The Royal Society of Chemistry}, + Title = {Highly water-soluble BODIPY-based fluorescent probes for sensitive fluorescent sensing of zinc(ii)}, + Url = {http://dx.doi.org/10.1039/C3TB00249G}, + Volume = {1}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3TB00249G}} + +@article{Rom13, + Abstract = {A green-emitting BODIPY dye carrying a carboxylic acid at the meso-phenyl ring was derivatised with a set of eight different hydrophilic groups neutral{,} negatively- or positively-charged at physiological pH. The determination of both partition coefficient (log P) and fluorescence quantum yield ([capital Phi]F) for each polar BODIPY dye allows building the first water-solubility scale for such fluorescent organic materials. This valuable tool can be used to select the most suitable molecular candidate for converting a hydrophobic BODIPY scaffold into a water-soluble and brightly fluorescent dye{,} and for tuning its net electric charge/polarity according to the biolabelling application targeted for this specific fluorescent marker.}, + Author = {Romieu, Anthony and Massif, Cedrik and Rihn, Sandra and Ulrich, Gilles and Ziessel, Raymond and Renard, Pierre-Yves}, + Date-Added = {2015-06-04 13:12:10 +0000}, + Date-Modified = {2015-06-04 13:12:13 +0000}, + Doi = {10.1039/C3NJ41093E}, + Issue = {4}, + Journal = {New J. Chem.}, + Pages = {1016-1027}, + Publisher = {The Royal Society of Chemistry}, + Title = {The first comparative study of the ability of different hydrophilic groups to water-solubilise fluorescent BODIPY dyes}, + Url = {http://dx.doi.org/10.1039/C3NJ41093E}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ41093E}} + +@article{Fan14c, + Author = {Fan, Gang and Yang, Le and Chen, Zhijian}, + Date-Added = {2015-06-04 13:11:16 +0000}, + Date-Modified = {2015-06-04 13:11:33 +0000}, + Doi = {10.1007/s11705-014-1445-7}, + Issn = {2095-0179}, + Journal = {Front. Chem. Sc. Eng.}, + Keywords = {boron-dipyrromethene; boron-azadipyrromethene; synthetic progress; applications}, + Language = {English}, + Number = {4}, + Pages = {405-417}, + Publisher = {Higher Education Press}, + Title = {Water-soluble BODIPY and aza-BODIPY dyes: synthetic progress and applications}, + Url = {http://dx.doi.org/10.1007/s11705-014-1445-7}, + Volume = {8}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s11705-014-1445-7}} + +@article{Jia15, + Author = {Jiang, Xin-Dong and Zhao, Jiuli and Xi, Dongmei and Yu, Haifeng and Guan, Jian and Li, Shuang and Sun, Chang-Liang and Xiao, Lin-Jiu}, + Date-Added = {2015-06-04 11:53:45 +0000}, + Date-Modified = {2016-10-08 17:30:51 +0000}, + Doi = {10.1002/chem.201406535}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, phosphorus, photophysical properties, PODIPY, water soluble}, + Number = {16}, + Pages = {6079--6082}, + Publisher = {WILEY-VCH Verlag}, + Title = {A New Water-Soluble Phosphorus-Dipyrromethene and Phosphorus-Azadipyrromethene Dye: PODIPY/aza-PODIPY}, + Url = {http://dx.doi.org/10.1002/chem.201406535}, + Volume = {21}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201406535}} + +@article{Mom15, + Author = {Momeni, Mohammad R. and Brown, Alex}, + Date-Added = {2015-06-04 11:22:07 +0000}, + Date-Modified = {2016-03-17 10:00:05 +0000}, + Doi = {10.1021/ct500775r}, + Eprint = {http://dx.doi.org/10.1021/ct500775r}, + Journal = {J. Chem. Theory Comput.}, + Number = {6}, + Pages = {2619--2632}, + Title = {Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods}, + Url = {http://dx.doi.org/10.1021/ct500775r}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500775r}} + +@article{Lau15, + Author = {Laurent, Ad{\`e}leD. and Blondel, Aymeric and Jacquemin, Denis}, + Date-Added = {2015-06-02 13:32:17 +0000}, + Date-Modified = {2018-03-02 03:57:11 +0000}, + Doi = {10.1007/s00214-015-1676-9}, + Eid = {76}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {TD-DFT; ADC; EOM-CC; CIS(D ); Basis set}, + Language = {English}, + Number = {6}, + Pages = {76}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Choosing an Atomic Basis Set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD Calculations of Low-Lying Excited States of Organic Dyes}, + Url = {http://dx.doi.org/10.1007/s00214-015-1676-9}, + Volume = {134}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1676-9}} + +@article{Jac15a, + Author = {Jacquemin, D. and Duchemin, I. and Blase, X.}, + Date-Added = {2015-06-02 12:15:00 +0000}, + Date-Modified = {2017-02-02 15:00:51 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3290--3304}, + Title = {Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set}, + Volume = {11}, + Year = {2015}} + +@article{Wol13, + Author = {Wolf, Jannic and Ebersp{\"a}cher, Iris and Groth, Ulrich and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:44 +0000}, + Date-Modified = {2015-05-28 12:36:48 +0000}, + Doi = {10.1021/jo401065b}, + Eprint = {http://dx.doi.org/10.1021/jo401065b}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8366-8375}, + Title = {Synthesis and Photoswitching Studies of OPE-Embedded Difurylperfluorocyclopentenes}, + Url = {http://dx.doi.org/10.1021/jo401065b}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401065b}} + +@article{Sys11, + Author = {Sysoiev, Dmytro and Fedoseev, Artem and Kim, Youngsang and Exner, Thomas E. and Boneberg, Johannes and Huhn, Thomas and Leiderer, Paul and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E.}, + Date-Added = {2015-05-28 12:36:24 +0000}, + Date-Modified = {2015-05-28 12:36:29 +0000}, + Doi = {10.1002/chem.201003716}, + Issn = {1521-3765}, + Journal = {Chem. - Eur. J.}, + Keywords = {electrocyclic reactions, molecular electronics, photochromism, photoswitches, surface plasmon resonance}, + Number = {24}, + Pages = {6663--6672}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis and Photoswitching Studies of Difurylperfluorocyclopentenes with Extended Ï€-Systems}, + Url = {http://dx.doi.org/10.1002/chem.201003716}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003716}} + +@article{Sys12, + Abstract = {Several difurylperfluorocyclobutenes showing reversible photochromism were synthesized. In comparison to their cyclopentene homologues they show enhanced quantum yields for ring opening but reduced quantum yields for ring closure. X-ray structure analysis and quantum chemical calculations provide a conclusive explanation for such a behaviour.}, + Author = {Sysoiev, Dmytro and Yushchenko, Tetyana and Scheer, Elke and Groth, Ulrich and Steiner, Ulrich E. and Exner, Thomas E. and Huhn, Thomas}, + Date-Added = {2015-05-28 12:36:06 +0000}, + Date-Modified = {2015-05-28 12:36:11 +0000}, + Doi = {10.1039/C2CC35726G}, + Issue = {92}, + Journal = {Chem. Commun.}, + Pages = {11355-11357}, + Publisher = {The Royal Society of Chemistry}, + Title = {Pronounced effects on switching efficiency of diarylcycloalkenes upon cycloalkene ring contraction}, + Url = {http://dx.doi.org/10.1039/C2CC35726G}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35726G}} + +@article{Str05, + Author = {Strokach, Yu.P. and Valova, T.M. and Golotyuk, Z.O. and Barachevsky, V.A. and Kuznetsova, O.Yu. and Yarovenko, V.N. and Semenov, S.L. and Zavarzin, I.V. and Shirinian, V.Z. and Krayushkin, M.M.}, + Date-Added = {2015-05-28 09:15:23 +0000}, + Date-Modified = {2015-05-28 09:15:29 +0000}, + Doi = {10.1134/1.2113372}, + Issn = {0030-400X}, + Journal = {Opt. Spectrosc.}, + Number = {4}, + Pages = {573-578}, + Publisher = {Nauka/Interperiodica}, + Title = {A comparative study of the spectral and kinetic properties of photochromic dihetarylethenes based on maleic anhydride and maleimide}, + Url = {http://dx.doi.org/10.1134/1.2113372}, + Volume = {99}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/1.2113372}} + +@article{Osh08, + Author = {Ohsumi, Masato and Hazama, Masaki and Fukaminato, Tuyoshi and Irie, Masahiro}, + Date-Added = {2015-05-28 09:14:45 +0000}, + Date-Modified = {2015-05-28 09:14:49 +0000}, + Doi = {10.1039/B802780C}, + Issue = {28}, + Journal = {Chem. Commun.}, + Pages = {3281-3283}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photocyclization reaction of a diarylmaleimide derivative in polar solvents}, + Url = {http://dx.doi.org/10.1039/B802780C}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B802780C}} + +@article{Yua13, + Abstract = {The palladium-catalysed direct di-heteroarylation of 1{,}2-dichloroperfluorocyclohexene with a variety of heteroarenes gives rise in to a new family of 1{,}2-di(heteroaryl)perfluorocyclohexenes. These derivatives do not exhibit photoreactivity and this unexpected outcome is explained by calculations demonstrating the lack of reactive isomers.}, + Author = {Yuan, Kedong and Boixel, Julien and Le Bozec, Hubert and Boucekkine, Abdou and Doucet, Henri and Guerchais, Veronique and Jacquemin, Denis}, + Date-Added = {2015-05-22 13:49:53 +0000}, + Date-Modified = {2015-05-22 13:49:57 +0000}, + Doi = {10.1039/C3CC43754J}, + Issue = {72}, + Journal = {Chem. Commun.}, + Pages = {7896-7898}, + Publisher = {The Royal Society of Chemistry}, + Title = {Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation{,} experimental and theoretical studies on their photoreactivity}, + Url = {http://dx.doi.org/10.1039/C3CC43754J}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC43754J}} + +@misc{zzz-benja-2, + Date-Added = {2015-05-22 06:47:49 +0000}, + Date-Modified = {2015-05-22 06:47:49 +0000}, + Note = {By ``valence-bond-like'' states, we mean diabatic states that cross each other, like in the Woodward-Hoffmann view.}} + +@misc{zzz-benja-1, + Date-Added = {2015-05-22 06:35:19 +0000}, + Date-Modified = {2015-05-22 08:34:01 +0000}, + Note = {More mathematically: the $x$ coordinate is such that $0 \leq x \leq 1 \leftrightarrow \{ 1 \geq x_A \geq 0, x_B=1 \}$; $1 \leq x \leq 2 \leftrightarrow \{ x_A=0, 1 \geq x_B \geq 0 \};$ $2 \leq x \leq 3 \leftrightarrow \{ 0 \leq x_A \leq 1, x_B=0 \};$ and $3 \leq x \leq 4 \leftrightarrow \{ x_A=1, 0 \leq x_B \leq1 \};$.}} + +@article{Per11e, + Abstract = {Using a combination of Time-Dependent Density Functional Theory calculations and molecular orbital analysis, the electronic properties of two diarylethene dimers have been investigated in all their possible forms (doubly closed, closed-open and doubly open). The selected ab initio method allows to systematically reproduce the measured spectral features with a remarkable accuracy, and to gain insights into the observed full or partial photochromism. Indeed, in the first dimer, the two \{DA\} are mostly independent, whereas in the second, the photochromism is lost due to the Ï€-conjugation. In this second case, the fluorescence spectrum has been simulated with TD-DFT as well. }, + Author = {Aur{\'e}lie Perrier and Fran{\c c}ois Maurel and Denis Jacquemin}, + Date-Added = {2015-05-21 11:45:03 +0000}, + Date-Modified = {2015-05-21 11:45:17 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {129 - 133}, + Title = {Nature of the excited states in large photochromic dimers: A TD-DFT examination}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Volume = {509}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411005033}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.04.074}} + +@misc{zzz-benja-3, + Date-Added = {2015-05-21 09:11:12 +0000}, + Date-Modified = {2015-05-22 06:48:10 +0000}, + Note = {For instance, for the dyad of Ref. \citenum{Kai02} presenting two DTEs linked through an ethynyl moiety, at a closed-open geometry, CO corresponds to $S_0$, OO to $S_1$, but CC mostly corresponds to $S_5$ (see Ref. \citenum{Fih15b} for more details).}} + +@article{Fih14b, + Author = {Fihey, Arnaud and Kloss, Benedikt and Perrier, Aur\'{e}lie and Maurel, Fran{\c c}ois}, + Date-Added = {2015-05-20 14:50:54 +0000}, + Date-Modified = {2015-05-20 14:50:59 +0000}, + Doi = {10.1021/jp501542m}, + Eprint = {http://dx.doi.org/10.1021/jp501542m}, + Journal = {J. Phys. Chem. A}, + Number = {26}, + Pages = {4695--4706}, + Title = {Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Aun--Dithienylethene Systems (n = 3, 19, 25)}, + Url = {http://dx.doi.org/10.1021/jp501542m}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp501542m}} + +@article{Fih14, + Author = {Fihey, Arnaud and Maurel, Francois and Perrier, Aur\'{e}lie}, + Date-Added = {2015-05-20 14:50:44 +0000}, + Date-Modified = {2015-05-20 14:50:47 +0000}, + Doi = {10.1039/C4CP03287J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26240--26251}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT Study of a New Class of Gold Nanocluster-Photochrome Multi-Functional Switches}, + Url = {http://dx.doi.org/10.1039/C4CP03287J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03287J}} + +@article{Pay14, + Author = {Payton, John L. and Morton, Seth M. and Moore, Justin E. and Jensen, Lasse}, + Date-Added = {2015-05-20 14:46:06 +0000}, + Date-Modified = {2015-05-20 14:46:10 +0000}, + Doi = {10.1021/ar400075r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar400075r}, + Journal = {Acc. Chem. Res.}, + Number = {1}, + Pages = {88-99}, + Title = {A Hybrid Atomistic Electrodynamics--Quantum Mechanical Approach for Simulating Surface-Enhanced Raman Scattering}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Volume = {47}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar400075r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar400075r}} + +@article{Myr08, + Author = {Myroshnychenko, Viktor and Rodriguez-Fernandez, Jessica and Pastoriza-Santos, Isabel and Funston, Alison M. and Novo, Carolina and Mulvaney, Paul and Liz-Marzan, Luis M. and Garcia de Abajo, F. Javier}, + Date-Added = {2015-05-20 14:45:23 +0000}, + Date-Modified = {2015-05-20 14:45:29 +0000}, + Doi = {10.1039/B711486A}, + Issue = {9}, + Journal = {Chem. Soc. Rev.}, + Pages = {1792-1805}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modelling the Optical Response of Gold Nanoparticles}, + Url = {http://dx.doi.org/10.1039/B711486A}, + Volume = {37}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B711486A}} + +@article{Lin03, + Author = {Link, Stephan and El-Sayed, Mostafa A.}, + Date-Added = {2015-05-20 14:44:42 +0000}, + Date-Modified = {2015-05-20 14:44:47 +0000}, + Doi = {10.1146/annurev.physchem.54.011002.103759}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.54.011002.103759}, + Journal = {Annu. Rev. Phys. Chem.}, + Number = {1}, + Pages = {331-366}, + Title = {Optical Properties and Ultrafast Dynamics of Metallic Nanocrystals}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Volume = {54}, + Year = {2003}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.54.011002.103759}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.54.011002.103759}} + +@article{Nis11, + Author = {Nishi, Hiroyasu and Asahi, Tsuyoshi and Kobatake, Seiya}, + Date-Added = {2015-05-20 14:44:07 +0000}, + Date-Modified = {2015-05-20 14:44:11 +0000}, + Doi = {10.1021/jp111807k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp111807k}, + Journal = {J. Phys. Chem. C}, + Number = {11}, + Pages = {4564-4570}, + Title = {Enhanced One-Photon Cycloreversion Reaction of Diarylethenes near Individual Gold Nanoparticles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp111807k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp111807k}} + +@article{Kim06, + Author = {Eunkyoung Kim and Miyoung Kim and Kyongtae Kim}, + Date-Added = {2015-05-20 14:35:59 +0000}, + Date-Modified = {2015-05-20 14:36:13 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2006.04.089}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Number = {29}, + Pages = {6814 - 6821}, + Title = {Diarylethenes with intramolecular donor--acceptor structures for photo-induced electrochemical change}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Volume = {62}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402006007198}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2006.04.089}} + +@article{Iri00, + Author = {Irie, Masahiro and Lifka, Thorsten and Kobatake, Seiya and Kato, Nobuo}, + Date-Added = {2015-05-20 14:35:28 +0000}, + Date-Modified = {2015-05-20 14:35:34 +0000}, + Doi = {10.1021/ja993181h}, + Eprint = {http://dx.doi.org/10.1021/ja993181h}, + Journal = {J. Am. Chem. Soc.}, + Number = {20}, + Pages = {4871-4876}, + Title = {Photochromism of 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase}, + Url = {http://dx.doi.org/10.1021/ja993181h}, + Volume = {122}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja993181h}} + +@article{Wan12b, + Abstract = {Novel photochromic diarylethene dimers containing dithieno[3,2-b:2′3′-d]thiophene were synthesized and their photochromic properties were studied in solution as well as in the crystalline phase. Only the isomer with the diarylethene units one in open-form and one in closed-form was produced upon irradiation with ultraviolet light because of the intramolecular excitation energy transfer in this isomer. Their electrochemical properties were also investigated associating with computational studies. }, + Author = {Hongke Wang and Wei Xu and Daoben Zhu}, + Date-Added = {2015-05-20 13:47:33 +0000}, + Date-Modified = {2015-05-20 13:47:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.08.026}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Intramolecular excitation energy transfer}, + Number = {42}, + Pages = {8719--8723}, + Title = {Synthesis and photochromic reactivity of a new class of photochromic diarylethene dimer-containing dithieno[3,2-b:2′3′-d]thiophene}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Volume = {68}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012012550}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.08.026}} + +@misc{zzz-bse-2, + Date-Added = {2015-05-20 06:39:54 +0000}, + Date-Modified = {2015-05-21 07:12:01 +0000}, + Note = {Note that here the wording multiple-excitations character refers to excitations that cannot be obtained accurately by a linear combination of determinants obtained by promoting a single-electron from the ground-state Hartree-Fock Slater determinant. This follows the coupled-cluster ``single excitation'' $T_1$ percentage that gives the weight of such determinants in the excited-state many-body wave functions. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Eli11, + Abstract = {The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for \{TDDFT\} today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. }, + Author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra}, + Date-Added = {2015-05-19 20:50:36 +0000}, + Date-Modified = {2015-05-20 06:19:34 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Keywords = {Adiabatic approximation}, + Number = {1}, + Pages = {110--119}, + Title = {Perspectives on double-excitations in \{TDDFT\}}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Volume = {391}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010411000966}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2011.03.020}} + +@article{Kov14, + Author = {Koval, P. and Foerster, D. and S\'anchez-Portal, D.}, + Date-Added = {2015-05-19 20:49:32 +0000}, + Date-Modified = {2017-01-18 03:17:31 +0000}, + Doi = {10.1103/PhysRevB.89.155417}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {19}, + Pages = {155417}, + Publisher = {American Physical Society}, + Title = {Fully Self-Consistent $GW$ and Quasiparticle Self-Consistent $GW$ for Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Volume = {89}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.89.155417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.89.155417}} + +@article{Kra15, + Author = {Katharina Krause and Michael E. Harding and Wim Klopper}, + Date-Added = {2015-05-19 20:47:48 +0000}, + Date-Modified = {2017-01-18 03:17:49 +0000}, + Doi = {10.1080/00268976.2015.1025113}, + Eprint = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Journal = {Mol. Phys.}, + Pages = {1952--1960}, + Title = {Coupled-Cluster Reference Values for the GW27 and GW100 Test Sets for the Assessment of GW Methods}, + Url = {http://dx.doi.org/10.1080/00268976.2015.1025113}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1025113}} + +@article{Nak08, + Abstract = {This paper presents a review of our reported theoretical studies that we performed to identify experimental spectroscopic data (NMR, Raman, IR, and ESR), find applications that utilize transport property (hole and electron), design the environmental field effect around a molecule (polymer and crystal), and to elucidate nonlinear response properties. Moreover, new results on thermal stability and reaction in crystalline state are also included. We put emphasis on how theoretical studies on photochromic systems contributed to an understanding of the experimental data on a molecular level. }, + Author = {Shinichiro Nakamura and Satoshi Yokojima and Kingo Uchida and Tsuyoshi Tsujioka and Alexander Goldberg and Akinori Murakami and Keiko Shinoda and Masayoshi Mikami and Takao Kobayashi and Seiya Kobatake and Kenji Matsuda and Masahiro Irie}, + Date-Added = {2015-05-19 17:55:25 +0000}, + Date-Modified = {2015-05-19 17:55:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Molecular orbital}, + Note = {Special Issue Perspectives on Photochromism from ISOP'07, Vancouver, Canada, 7-10 October 2007}, + Number = {1}, + Pages = {10--18}, + Title = {Theoretical investigation on photochromic diarylethene: A short review}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Volume = {200}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603008002281}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2008.05.005}} + +@article{Son12, + Author = {Song, Ping and Gao, Ai-Hua and Zhou, Pan-Wang and Chu, Tian-Shu}, + Date-Added = {2015-05-19 17:49:08 +0000}, + Date-Modified = {2015-05-19 17:49:15 +0000}, + Doi = {10.1021/jp302535m}, + Eprint = {http://dx.doi.org/10.1021/jp302535m}, + Journal = {J. Phys. Chem. A}, + Number = {22}, + Pages = {5392-5397}, + Title = {Theoretical Study on Photoisomerization Effect with a Reversible Nonlinear Optical Switch for Dithiazolylarylene}, + Url = {http://dx.doi.org/10.1021/jp302535m}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp302535m}} + +@article{Ma13, + Author = {Teng-Ying Ma and Na-Na Ma and Li-Kai Yan and Wei Guan and Zhong-Min Su}, + Date-Added = {2015-05-19 17:48:05 +0000}, + Date-Modified = {2015-05-19 17:48:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Density functional theory}, + Number = {0}, + Pages = {110--115}, + Title = {Theoretical studies on the photoisomerization-switchable second-order nonlinear optical responses of DTE-linked polyoxometalate derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Volume = {40}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326313000156}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2013.01.002}} + +@article{Tia14, + Author = {Dong-Mei Tian and Na-Na Ma and Wen-Yong Wang and Jiao Wang and Chang-Li Zhu and Yong-Qing Qiu}, + Date-Added = {2015-05-19 17:39:33 +0000}, + Date-Modified = {2015-05-19 17:39:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}, + Issn = {0022-328X}, + Journal = {J. Organomet. Chem.}, + Keywords = {\{DFT\}}, + Number = {0}, + Pages = {100 - 106}, + Title = {Mechanistic insight into the second-order nonlinear optical properties of Ru-coordinated \{DTE\} complexes: Photoisomerization, redox, and protonation switches}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Volume = {772--773}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022328X14004264}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jorganchem.2014.09.010}} + +@article{Boi15, + Abstract = {An unprecedented DTE-based Pt(ii) complex{,} 2(o){,} which stands as the first example of a sequential double nonlinear optical switch{,} induced first by protonation and next upon irradiation with UV light is presented.}, + Author = {Boixel, Julien and Guerchais, Veronique and Le Bozec, Hubert and Chantzis, Agisilaos and Jacquemin, Denis and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique}, + Date-Added = {2015-05-19 17:32:16 +0000}, + Date-Modified = {2015-05-19 17:32:20 +0000}, + Doi = {10.1039/C5CC01893E}, + Issue = {37}, + Journal = {Chem. Commun.}, + Pages = {7805-7808}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(ii) complex}, + Url = {http://dx.doi.org/10.1039/C5CC01893E}, + Volume = {51}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CC01893E}} + +@article{Her15, + Author = {Herder, Martin and Schmidt, Bernd M. and Grubert, Lutz and P{\"a}tzel, Michael and Schwarz, Jutta and Hecht, Stefan}, + Date-Added = {2015-05-19 13:02:49 +0000}, + Date-Modified = {2015-05-19 13:03:00 +0000}, + Doi = {10.1021/ja513027s}, + Eprint = {http://dx.doi.org/10.1021/ja513027s}, + Journal = {J. Am. Chem. Soc.}, + Number = {7}, + Pages = {2738--2747}, + Title = {Improving the Fatigue Resistance of Diarylethene Switches}, + Url = {http://dx.doi.org/10.1021/ja513027s}, + Volume = {137}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja513027s}} + +@article{Cha14e, + Author = {Chantzis, Agisilaos and Cerezo, Javier and Perrier, Aur{\'e}lie and Santoro, Fabrizio and Jacquemin, Denis}, + Date-Added = {2015-05-19 12:08:20 +0000}, + Date-Modified = {2015-05-19 12:08:32 +0000}, + Doi = {10.1021/ct500371u}, + Eprint = {http://dx.doi.org/10.1021/ct500371u}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3944-3957}, + Title = {Optical Properties of Diarylethenes with TD-DFT: 0--0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes}, + Url = {http://dx.doi.org/10.1021/ct500371u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500371u}} + +@article{Zha13f, + Author = {Zhang, Meng-Ying and Wang, Cun-Huan and Wang, Wen-Yong and Ma, Na-Na and Sun, Shi-Ling and Qiu, Yong-Qing}, + Date-Added = {2015-05-19 12:06:01 +0000}, + Date-Modified = {2015-05-19 12:06:23 +0000}, + Doi = {10.1021/jp4041265}, + Eprint = {http://dx.doi.org/10.1021/jp4041265}, + Journal = {J. Phys. Chem. A}, + Number = {47}, + Pages = {12497-12510}, + Title = {Strategy for Enhancing Second-Order Nonlinear Optical Properties of the Pt(II) Dithienylethene Complexes: Substituent Effect, Ï€-Conjugated Influence, and Photoisomerization Switch}, + Url = {http://dx.doi.org/10.1021/jp4041265}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4041265}} + +@article{Ord12, + Abstract = {The photoinduced ring-closure/ring-opening reactions of a series of bis-dithienylethene derivatives{,} as free ligands and Zn(ii)-complexes{,} are investigated by resorting to theoretical (time-dependent density functional theory) and kinetic analyses in solution. The originality of the system stems from the tunability of the photoreaction quantum yields and conversion yields as a function of the electronic structure. The latter could be varied by modifying the electron-donating character of the DTE-end substituents La-da-d (o{,}o) (a{,} D = H; b{,} D = OMe; c{,} D = NMe2; d{,} D = NBu2) and/or the Lewis character of the metal ion center Laa--ddZnX2 (o{,}o) (La-ca-c{,} X = OAc; Lddd{,} X = Cl). The orbital description of the doubly-open form (o{,}o) and half-closed form (o{,}c) predicts that double closure to the form (c{,}c) would occur using UV irradiation. Photokinetic studies on the complete series demonstrate that photocyclization proceeds following a sequential ring closure mechanism. They clearly point out distinct quantum yields for the first and second ring closures{,} the latter being characterized by a significantly lower value. Dramatic decrease in both the quantum yields of the ring-closure and ring-opening processes is demonstrated for the complex LddZnCl22 exhibiting the strongest charge-transfer character in the series investigated. These studies show that this series of DTE derivatives provides an efficient strategy to tune the photochromic properties through the combination of the electron-donor and electron-acceptor (D-A) groups.}, + Author = {Ordronneau, Lucie and Aubert, Vincent and Metivier, Remi and Ishow, Elena and Boixel, Julien and Nakatani, Keitaro and Ibersiene, Fatima and Hammoutene, Dalila and Boucekkine, Abdou and Le Bozec, Hubert and Guerchais, Veronique}, + Date-Added = {2015-05-19 12:04:29 +0000}, + Date-Modified = {2015-05-19 12:04:32 +0000}, + Doi = {10.1039/C2CP23333A}, + Issue = {8}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2599-2605}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tunable double photochromism of a family of bis-DTE bipyridine ligands and their dipolar Zn complexes}, + Url = {http://dx.doi.org/10.1039/C2CP23333A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23333A}} + +@article{Boi14, + Author = {Boixel, Julien and Guerchais, V{\'e}ronique and Le Bozec, Hubert and Jacquemin, Denis and Amar, Anissa and Boucekkine, Abdou and Colombo, Alessia and Dragonetti, Claudia and Marinotto, Daniele and Roberto, Dominique and Righetto, Stefania and De Angelis, Roberta}, + Date-Added = {2015-05-19 12:03:05 +0000}, + Date-Modified = {2015-05-19 12:03:12 +0000}, + Doi = {10.1021/ja4131615}, + Eprint = {http://dx.doi.org/10.1021/ja4131615}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {5367-5375}, + Title = {Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes}, + Url = {http://dx.doi.org/10.1021/ja4131615}, + Volume = {136}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja4131615}} + +@article{Alo10, + Author = {Alo{\"\i}se, St{\'e}phane and Sliwa, Michel and Pawlowska, Zuzanna and R{\'e}hault, Julien and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aur{\'e}lie and Maurel, Fran{\c c}ois and Yamaguchi, Shouhei and Takeshita, Michinori}, + Date-Added = {2015-05-19 12:01:15 +0000}, + Date-Modified = {2015-05-19 12:01:20 +0000}, + Doi = {10.1021/ja910813x}, + Eprint = {http://dx.doi.org/10.1021/ja910813x}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {7379-7390}, + Title = {Bridged Photochromic Diarylethenes Investigated by Ultrafast Absorption Spectroscopy: Evidence for Two Distinct Photocyclization Pathways}, + Url = {http://dx.doi.org/10.1021/ja910813x}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja910813x}} + +@article{Aub11, + Author = {Aubert, Vincent and Ordronneau, Lucie and Escadeillas, Muriel and Williams, J. A. Gareth and Boucekkine, Abdou and Coulaud, Esther and Dragonetti, Claudia and Righetto, Stefania and Roberto, Dominique and Ugo, Renato and Valore, Adriana and Singh, Anu and Zyss, Joseph and Ledoux-Rak, Isabelle and Le Bozec, Hubert and Guerchais, V{\'e}ronique}, + Date-Added = {2015-05-19 12:00:41 +0000}, + Date-Modified = {2015-05-19 12:00:53 +0000}, + Doi = {10.1021/ic2002892}, + Eprint = {http://dx.doi.org/10.1021/ic2002892}, + Journal = {Inorg. Chem.}, + Number = {11}, + Pages = {5027--5038}, + Title = {Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable?}, + Url = {http://dx.doi.org/10.1021/ic2002892}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic2002892}} + +@article{Han02, + Author = {Hania, P. R. and Telesca, R. and Lucas, L. N. and Pugzlys, A. and van Esch, J. and Feringa, B. L. and Snijders, J. G. and Duppen, K.}, + Date-Added = {2015-05-19 11:57:35 +0000}, + Date-Modified = {2015-05-19 11:57:51 +0000}, + Doi = {10.1021/jp020903+}, + Eprint = {http://dx.doi.org/10.1021/jp020903+}, + Journal = {J. Phys. Chem. A}, + Number = {37}, + Pages = {8498-8507}, + Title = {An Optical and Theoretical Investigation of the Ultrafast Dynamics of a Bisthienylethene-Based Photochromic Switch}, + Url = {http://dx.doi.org/10.1021/jp020903+}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp020903+}} + +@article{Mat15, + Abstract = {Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles{,} leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1{,}2-bis-(3-thienyl)-ethene. Specifically{,} using single- and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S0 when starting from the S1-S0 conical intersection (CoIn){,} is considered in detail. We find an unusual low-energy pathway{,} which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.}, + Author = {Matis, Jochen Rene and Schonborn, Jan Boyke and Saalfrank, Peter}, + Date-Added = {2015-05-19 11:53:51 +0000}, + Date-Modified = {2015-05-19 11:53:54 +0000}, + Doi = {10.1039/C5CP00987A}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch}, + Url = {http://dx.doi.org/10.1039/C5CP00987A}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00987A}} + +@article{Wie14b, + Abstract = {Photochromism allows for reversible light-induced conversion of a molecular species into a different form with significantly altered optical properties. One promising compound that excels with high fatigue resistance and shows its photochromic functionality both in solution and in molecular solid films is the diarylethene derivative CMTE. Here we present a comprehensive study of its photophysical properties with density-functional theory based methods and benchmark the results against higher-level quantum-chemical approaches and experiments. In addition to static properties such as optical absorption{,} perceived color{,} and refractive index{,} we also investigate reaction dynamics based on non-adiabatic ab initio molecular dynamics. This gives detailed insight into the molecules{'} ultrafast reaction dynamics and enables us to extract reaction time scales and quantum yields for the observed electrocyclic reaction following photoexcitation.}, + Author = {Wiebeler, Christian and Bader, Christina A. and Meier, Cedrik and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:47:40 +0000}, + Date-Modified = {2015-05-19 11:47:46 +0000}, + Doi = {10.1039/C3CP55490B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14531-14538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optical spectrum{,} perceived color{,} refractive index{,} and non-adiabatic dynamics of the photochromic diarylethene CMTE}, + Url = {http://dx.doi.org/10.1039/C3CP55490B}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP55490B}} + +@article{Ise15, + Author = {Isegawa, Miho and Morokuma, Keiji}, + Date-Added = {2015-05-19 11:47:03 +0000}, + Date-Modified = {2015-05-19 11:47:10 +0000}, + Doi = {10.1021/jp511474f}, + Eprint = {http://dx.doi.org/10.1021/jp511474f}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25706681}, + Number = {18}, + Pages = {4191-4199}, + Title = {Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin--Flip Time-Dependent Density Functional Study}, + Url = {http://dx.doi.org/10.1021/jp511474f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511474f}} + +@article{Wie14, + Author = {Wiebeler, Christian and Schumacher, Stefan}, + Date-Added = {2015-05-19 11:45:44 +0000}, + Date-Modified = {2015-05-19 11:45:55 +0000}, + Doi = {10.1021/jp506316w}, + Eprint = {http://dx.doi.org/10.1021/jp506316w}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25140609}, + Number = {36}, + Pages = {7816--7823}, + Title = {Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}, + Url = {http://dx.doi.org/10.1021/jp506316w}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp506316w}} + +@article{Nak07, + Author = {Nakamura, Shinichiro and Kobayashi, Takao and Takata, Atsushi and Uchida, Kingo and Asano, Yukako and Murakami, Akinori and Goldberg, Alexander and Guillaumont, Dominique and Yokojima, Satoshi and Kobatake, Seiya and Irie, Masahiro}, + Date-Added = {2015-05-19 11:05:00 +0000}, + Date-Modified = {2015-05-19 11:05:09 +0000}, + Doi = {10.1002/poc.1245}, + Issn = {1099-1395}, + Journal = {J. Phys. Org. Chem.}, + Keywords = {photochromism, quantum yield, theoretical study, potential energy surface}, + Number = {11}, + Pages = {821--829}, + Publisher = {John Wiley & Sons, Ltd.}, + Title = {Quantum yields and potential energy surfaces: a theoretical study}, + Url = {http://dx.doi.org/10.1002/poc.1245}, + Volume = {20}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/poc.1245}} + +@article{Per13b, + Author = {Perrier, Aur{\'e}lie and Aloise, St{\'e}phane and Olivucci, Massimo and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:31 +0000}, + Date-Modified = {2015-05-19 10:56:43 +0000}, + Doi = {10.1021/jz401009b}, + Eprint = {http://dx.doi.org/10.1021/jz401009b}, + Journal = {J. Phys. Chem. Lett.}, + Number = {13}, + Pages = {2190-2196}, + Title = {Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction}, + Url = {http://dx.doi.org/10.1021/jz401009b}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz401009b}} + +@article{Men14, + Abstract = {The photochromic properties of diarylethenes{,} some of the most studied class of molecular switches{,} are known to be controlled by non-adiabatic decay at a conical intersection seam. Nevertheless{,} as their fatigue-reaction mechanism - leading to non-photochromic products - is yet to be understood{,} we investigate the photo-chemical formation of the so-called by-product isomer using three complementary computational methods (MMVB{,} CASSCF and CASPT2) on three model systems of increasing complexity. We show that for the ring-opening reaction a transition state on S1(2A) involving bond breaking of the penta-ring leads to a low energy S1(2A)/S0(1A) conical intersection seam{,} which lies above one of the transition states leading to the by-product isomer on the ground state. Therefore{,} radiationless decay and subsequent side-product formation can take place explaining the photo-degradation responsible for the by-product generation in diarylethene-type molecules. The effect of dynamic electron correlation and the possible role of inter-system crossing along the penta-ring opening coordinate are discussed as well.}, + Author = {Mendive-Tapia, David and Perrier, Aurelie and Bearpark, Michael J. and Robb, Michael A. and Lasorne, Benjamin and Jacquemin, Denis}, + Date-Added = {2015-05-19 10:56:04 +0000}, + Date-Modified = {2015-05-19 10:56:07 +0000}, + Doi = {10.1039/C4CP03001J}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18463-18471}, + Publisher = {The Royal Society of Chemistry}, + Title = {New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes}, + Url = {http://dx.doi.org/10.1039/C4CP03001J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03001J}} + +@article{Iri14, + Author = {Irie, Masahiro and Fukaminato, Tuyoshi and Matsuda, Kenji and Kobatake, Seiya}, + Date-Added = {2015-05-19 09:10:47 +0000}, + Date-Modified = {2016-01-13 09:24:28 +0000}, + Doi = {10.1021/cr500249p}, + Eprint = {http://dx.doi.org/10.1021/cr500249p}, + Journal = {Chem. Rev.}, + Number = {24}, + Pages = {12174-12277}, + Title = {Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators}, + Url = {http://dx.doi.org/10.1021/cr500249p}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500249p}} + +@article{You13, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2015-05-11 07:02:33 +0000}, + Date-Modified = {2015-05-11 07:02:48 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2013}} + +@article{Hsu08, + Author = {Hsu, Chao-Ping and You, Zhi-Qiang and Chen, Hung-C Heng}, + Date-Added = {2015-05-11 07:02:02 +0000}, + Date-Modified = {2015-05-11 07:02:17 +0000}, + Journal = {J. Phys. Chem. C}, + Number = {4}, + Pages = {1204--1212}, + Title = {Characterization of the short-range couplings in excitation energy transfer}, + Volume = {112}, + Year = {2008}} + +@article{Cap12, + Author = {Caprasecca, Stefano and Curutchet, Carles and Mennucci, Benedetta}, + Date-Added = {2015-05-11 07:00:28 +0000}, + Date-Modified = {2015-05-11 07:03:23 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4462--4473}, + Title = {Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach}, + Volume = {8}, + Year = {2012}} + +@article{Cur09, + Author = {Curutchet, Caries and Munoz-Losa, Aurora and Monti, Susanna and Kongsted, Jacob and Scholes, Gregory D and Mennucci, Benedetta}, + Date-Added = {2015-05-11 06:59:41 +0000}, + Date-Modified = {2015-05-11 07:03:05 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {1838--1848}, + Title = {Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model}, + Volume = {5}, + Year = {2009}} + +@article{Pun10, + Author = {Puntoriero, Fausto and Nastasi, Francesco and Campagna, Sebastiano and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:30:29 +0000}, + Date-Modified = {2015-05-10 08:35:15 +0000}, + Doi = {10.1002/chem.201000466}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, energy transfer, fluorene, luminescence, multicomponent reactions}, + Number = {29}, + Pages = {8832--8845}, + Publisher = {WILEY-VCH Verlag}, + Title = {Vectorial Photoinduced Energy Transfer Between Boron--Dipyrromethene (Bodipy) Chromophores Across a Fluorene Bridge}, + Url = {http://dx.doi.org/10.1002/chem.201000466}, + Volume = {16}, + Year = {x}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201000466}} + +@article{Bur13, + Author = {Bura, Thomas and Nastasi, Francesco and Puntoriero, Fausto and Campagna, Sebastiano and Ziessel, Raymond}, + Date-Added = {2015-05-10 08:29:21 +0000}, + Date-Modified = {2015-05-10 08:29:29 +0000}, + Doi = {10.1002/chem.201300413}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridines, Bodipy, dyes/pigments, energy transfer, fluorescence, triptycene}, + Number = {27}, + Pages = {8900--8912}, + Publisher = {WILEY-VCH Verlag}, + Title = {Ultrafast Energy Transfer in Triptycene-Grafted Bodipy Scaffoldings}, + Url = {http://dx.doi.org/10.1002/chem.201300413}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300413}} + +@article{Bon12, + Abstract = {An enantiopure [small alpha]-d-glucopyranoside derivative has been used as a platform to prepare artificial antenna systems based on bodipy subunits. Efficient and ultrafast energy transfer (in the fs and ps time regimes) takes place in the multibodipy systems.}, + Author = {Bonaccorsi, Paola and Aversa, Maria Chiara and Barattucci, Anna and Papalia, Teresa and Puntoriero, Fausto and Campagna, Sebastiano}, + Date-Added = {2015-05-10 08:28:51 +0000}, + Date-Modified = {2015-05-10 08:28:54 +0000}, + Doi = {10.1039/C2CC35555H}, + Issue = {85}, + Journal = {Chem. Commun.}, + Pages = {10550-10552}, + Publisher = {The Royal Society of Chemistry}, + Title = {Artificial light-harvesting antenna systems grafted on a carbohydrate platform}, + Url = {http://dx.doi.org/10.1039/C2CC35555H}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC35555H}} + +@article{Pij15, + Author = {Pijper, Thomas C. and Ivashenko, Oleksii and Walko, Martin and Rudolf, Petra and Browne, Wesley R. and Feringa, Ben L.}, + Date-Added = {2015-05-09 13:31:17 +0000}, + Date-Modified = {2015-05-09 13:31:24 +0000}, + Doi = {10.1021/jp512424d}, + Eprint = {http://dx.doi.org/10.1021/jp512424d}, + Journal = {J. Phys. Chem. C}, + Number = {7}, + Pages = {3648-3657}, + Title = {Position and Orientation Control of a Photo- and Electrochromic Dithienylethene Using a Tripodal Anchor on Gold Surfaces}, + Url = {http://dx.doi.org/10.1021/jp512424d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp512424d}} + +@article{Fih15c, + Author = {Fihey, Arnaud and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie}, + Date-Added = {2015-05-09 13:28:23 +0000}, + Date-Modified = {2015-05-09 13:28:31 +0000}, + Doi = {10.1021/acs.jpcc.5b01118}, + Eprint = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Journal = {J. Phys. Chem. C}, + Number = {18}, + Pages = {9995-10006}, + Title = {Plasmon--Excitation Coupling for Dithienylethene/Gold Nanoparticle Hybrid Systems: A Theoretical Study}, + Url = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpcc.5b01118}} + +@article{Fih15b, + Abstract = {Aiming at designing more efficient multiphotochromes{,} we investigate with the help of ab initio tools the impact of the substitution on a series of dimers constituted of two dithienylethene (DTE) moieties{,} strongly coupled to each other through an ethynyl linker. The electronic structure and the optical properties of a large panel of compounds{,} substituted on different positions by various types of electroactive groups{,} have been compared with the aim of designing a dyad in which the three possible isomers (open-open{,} closed-open{,} closed-closed) can be reached. We show that appending the reactive carbons atoms of the DTE core with electroactive groups on one of the two photochromes allows cyclisation to be induced on a specific moiety{,} which leads to the formation of the desired closed-open isomer. Substituting the lateral positions of the thiophene rings provides further control of the topology of the frontier molecular orbitals{,} so that the electronic transition inducing the second ring closure stands out in the spectrum of the intermediate isomer.}, + Author = {Fihey, Arnaud and Jacquemin, Denis}, + Date-Added = {2015-05-09 12:08:17 +0000}, + Date-Modified = {2015-05-22 06:49:35 +0000}, + Doi = {10.1039/C5SC00856E}, + Journal = {Chem. Sci.}, + Pages = {3495--3504}, + Publisher = {The Royal Society of Chemistry}, + Title = {Designing efficient photochromic dithienylethene dyads}, + Url = {http://dx.doi.org/10.1039/C5SC00856E}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5SC00856E}} + +@article{Fih15a, + Abstract = {Molecular systems encompassing more than one photochromic entity can be used to build highly functional materials{,} thanks to their potential multi-addressability and/or multi-response properties. Over the last decade{,} the synthesis and spectroscopic and kinetic characterisation as well as the modeling of a wide range of multiphotochromes have been achieved in a field that is emerging as a distinct branch of photochemistry. In this review{,} we provide an overview of the available multiphotochromic compounds which use a variety of photoactive building blocks{,} e.g.{,} diarylethene{,} azobenzene{,} spiropyran{,} naphthopyran or fulgimide derivatives. Their efficiency in terms of multi-responsiveness is discussed and several strategies to circumvent the most common limitation (i.e.{,} the loss of photochromism of one part) are described.}, + Author = {Fihey, Arnaud and Perrier, Aurelie and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2015-05-09 10:45:08 +0000}, + Date-Modified = {2016-01-13 18:07:38 +0000}, + Doi = {10.1039/C5CS00137D}, + Journal = {Chem. Soc. Rev.}, + Pages = {3719--3759}, + Publisher = {The Royal Society of Chemistry}, + Title = {Multiphotochromic molecular systems}, + Url = {http://dx.doi.org/10.1039/C5CS00137D}, + Volume = {44}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CS00137D}} + +@article{Men15, + Author = {Mennucci, Benedetta and Scalmani, Giovanni and Jacquemin, Denis}, + Date-Added = {2015-05-09 09:42:30 +0000}, + Date-Modified = {2015-05-09 09:42:50 +0000}, + Doi = {10.1021/acs.jctc.5b00108}, + Eprint = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {847--850}, + Title = {Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Url = {http://dx.doi.org/10.1021/acs.jctc.5b00108}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b00108}} + +@article{Ser13, + Author = {T. Serevi{\v c}ius and P. Adom{\.e}nas and O. Adom{\.e}nien{\.e} and R. Rimkus and V. Jankauskas and A. Gruodis and K. Kazlauskas and S. Jur{\v s}{\.e}nas}, + Date-Added = {2015-04-27 07:20:13 +0000}, + Date-Modified = {2015-06-23 11:20:23 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {2}, + Pages = {304--315}, + Title = {Photophysical properties of 2-phenylanthracene and its conformationally-stabilized derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813000685}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.02.018}} + +@article{Xia15, + Abstract = {Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms{,} for example{,} oxygen and nitrogen{,} has been intensely studied experimentally and computationally{,} whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF{,} MS-CASPT2{,} RI-ADC(2){,} OM2/MRCI{,} DFT{,} and TDDFT methods to study the mechanistic photochemistry of 2-phenylphenol{,} for which such an ESIPT has been observed experimentally. According to static electronic structure calculations{,} irradiation of 2-phenylphenol populates the bright S1 state{,} which has a rather flat potential in the Franck-Condon region (with a shallow enol minimum at the CASSCF level) and may undergo an essentially barrierless ESIPT to the more stable S1 keto species. There are two S1/S0 conical intersections that mediate relaxation to the ground state{,} one in the enol region and one in the keto region{,} with the latter one substantially lower in energy. After S1 [rightward arrow] S0 internal conversion{,} the transient keto species can return back to the S0 enol structure via reverse ground-state hydrogen transfer in a facile tautomerization. This mechanistic scenario is verified by OM2/MRCI-based fewest-switches surface-hopping simulations that provide detailed dynamic information. In these trajectories{,} ESIPT is complete within 118 fs; the corresponding S1 excited-state lifetime is computed to be 373 fs in vacuum. Most of the trajectories decay to the ground state via the S1/S0 conical intersection in the keto region (67%){,} and the remaining ones via the enol region (33%). The combination of static electronic structure computations and nonadiabatic dynamics simulations is expected to be generally useful for understanding the mechanistic photophysics and photochemistry of molecules with intramolecular hydrogen bonds.}, + Author = {Xia, Shu-Hua and Xie, Bin-Bin and Fang, Qiu and Cui, Ganglong and Thiel, Walter}, + Date-Added = {2015-04-20 14:12:36 +0000}, + Date-Modified = {2015-04-20 14:12:41 +0000}, + Doi = {10.1039/C5CP00101C}, + Issue = {15}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9687-9697}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations}, + Url = {http://dx.doi.org/10.1039/C5CP00101C}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C5CP00101C}} + +@article{Zuc10, + Author = {Zucchero, Anthony J. and McGrier, Psaras L. and Bunz, Uwe H. F.}, + Date-Added = {2015-04-02 13:49:03 +0000}, + Date-Modified = {2015-06-23 11:20:03 +0000}, + Doi = {10.1021/ar900218d}, + Eprint = {http://dx.doi.org/10.1021/ar900218d}, + Journal = {Acc. Chem. Res.}, + Number = {3}, + Pages = {397--408}, + Title = {Cross-Conjugated Cruciform Fluorophores}, + Url = {http://dx.doi.org/10.1021/ar900218d}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar900218d}} + +@article{Mas13e, + Author = {Masuda, M. and Maeda, C. and Yoshioka, N.}, + Date-Added = {2015-04-02 13:32:52 +0000}, + Date-Modified = {2015-04-02 13:33:49 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {578--581}, + Title = {Synthesis of Carbazole-Based Selenaporphyrin via Annulation}, + Volume = {15}, + Year = {2013}} + +@article{Epi13, + Author = {Epifanovsky, Evgeny and Zuev, Dmitry and Feng, Xintian and Khistyaev, Kirill and Shao, Yihan and Krylov, Anna I.}, + Date-Added = {2015-04-01 13:36:09 +0000}, + Date-Modified = {2015-04-01 13:36:53 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {134105}, + Title = {General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks}, + Volume = {139}, + Year = {2013}} + +@article{Sun14b, + Author = {Sun, Feiye and Lv, Lily and Huang, Min and Zhou, Zhaohui and Fang, Xiangdong}, + Date-Added = {2015-04-01 13:22:33 +0000}, + Date-Modified = {2015-04-01 13:22:51 +0000}, + Doi = {10.1021/ol502339h}, + Eprint = {http://dx.doi.org/10.1021/ol502339h}, + Journal = {Org. Lett.}, + Note = {PMID: 25226093}, + Number = {19}, + Pages = {5024--5027}, + Title = {Palladium-Catalyzed Cross-Coupling Reactions of 4a,8a-Azaboranaphthalene}, + Url = {http://dx.doi.org/10.1021/ol502339h}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502339h}} + +@misc{zzz-bsef-1, + Date-Added = {2015-03-28 17:15:58 +0000}, + Date-Modified = {2015-09-28 06:24:32 +0000}, + Note = {These six states are: 3 $B_{3u}$ in naphthalene, 4 $A''$ and 5 $A'$ of imidazole, 2 $E'$ of $s$-triazine as well as 7 $A'$ and 8 $A'$ of formamide (using the numbering conventions of Ref. \citenum{Kan14}).}} + +@incollection{Fil15, + Author = {Filatov, M.}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:14:55 +0000}, + Date-Modified = {2015-03-29 09:40:07 +0000}, + Doi = {10.1007/128\_2014\_630}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Ensemble DFT approach to excited states of strongly correlated molecular systems}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Bar15, + Author = {Barbatti, Mario and Crespo-Otero, Rachel}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:13:01 +0000}, + Date-Modified = {2015-08-17 07:53:53 +0000}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Density functional theory; Excited states; Nonadiabatic dynamics; Photochemistry; Surface hopping}, + Language = {English}, + Pages = {1-30}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Surface Hopping Dynamics with DFT Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_605}} + +@incollection{Zie15, + Author = {Ziegler, Tom and Krykunov, Mykhaylo and Seidu, Issaka and Park, YoungChoon}, + Booktitle = {Density-functional methods for excited states}, + Date-Added = {2015-03-28 11:12:21 +0000}, + Date-Modified = {2015-03-29 09:39:57 +0000}, + Doi = {10.1007/128\_2014\_611}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Keywords = {Constricted variational density functional theory; Density functional theory; Time-dependent density functional theory}, + Language = {English}, + Pages = {1-35}, + Publisher = {Springer Berlin Heidelberg}, + Series = {Topics in Current Chemistry}, + Title = {Constricted Variational Density Functional Theory Approach to the Description of Excited States}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/128_2014_611}} + +@article{Pic13, + Abstract = {We present mixed quantum-classical simulation of the internal conversion between the lowest energy [small pi][small pi]* (SLa) and n[small pi]* (Sn) excited electronic states in adenine in the gas phase{,} adopting a quadratic vibronic model (QVC){,} parametrized with the help of PBE0 density functional calculations. Our approach is based on a hierarchical representation of the QVC Hamiltonian and a subsequent treatment of the most relevant coordinates at accurate time-dependent quantum level and of the other {'}bath{'} modes at classical level. We predict an ultrafast transfer ([similar]30 fs) of [approximate]75% of the initial population excited on SLa to Sn. Within an adiabatic picture{,} on the same timescale the wave packet concentrates almost completely on the lowest S1 state{,} where however it shows a very broad distribution with different characteristics (due to the different {'}diabatic{'} character). It is shown that the proposed methodology offers a practicable route to describe the quantum dynamics of internal conversion processes in large semi-rigid systems.}, + Author = {Picconi, David and Avila Ferrer, Francisco Jose and Improta, Roberto and Lami, Alessandro and Santoro, Fabrizio}, + Date-Added = {2015-03-28 11:01:50 +0000}, + Date-Modified = {2015-03-28 11:01:59 +0000}, + Doi = {10.1039/C3FD20147C}, + Journal = {Faraday Discuss.}, + Pages = {223--242}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-classical effective-modes dynamics of the [small pi][small pi]* [rightward arrow] n[small pi]* decay in 9H-adenine. A quadratic vibronic coupling model}, + Url = {http://dx.doi.org/10.1039/C3FD20147C}, + Volume = {163}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3FD20147C}} + +@article{Bos10, + Author = {Bostr{\"o}m, Jonas and Delcey, Micka{\"e}l G. and Aquilante, Francesco and Serrano-Andr{\'e}s, Luis and Pedersen, Thomas Bondo and Lindh, Roland}, + Date-Added = {2015-03-27 11:54:38 +0000}, + Date-Modified = {2015-03-27 11:54:50 +0000}, + Doi = {10.1021/ct900612k}, + Eprint = {http://dx.doi.org/10.1021/ct900612k}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {747--754}, + Title = {Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies}, + Url = {http://dx.doi.org/10.1021/ct900612k}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct900612k}} + +@article{Aqu08, + Author = {Aquilante, Francesco and Malmqvist, Per-{\AA}ke and Pedersen, Thomas Bondo and Ghosh, Abhik and Roos, Bj{\"o}rn Olof}, + Date-Added = {2015-03-27 11:48:58 +0000}, + Date-Modified = {2015-03-27 11:49:07 +0000}, + Doi = {10.1021/ct700263h}, + Eprint = {http://dx.doi.org/10.1021/ct700263h}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {694-702}, + Title = {Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)}, + Url = {http://dx.doi.org/10.1021/ct700263h}, + Volume = {4}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct700263h}} + +@article{Rau15, + Author = {Raucci, Umberto and Savarese, Marika and Adamo, Carlo and Ciofini, Ilaria and Rega, Nadia}, + Date-Added = {2015-03-24 14:48:14 +0000}, + Date-Modified = {2015-03-24 14:48:28 +0000}, + Doi = {10.1021/jp508947f}, + Eprint = {http://dx.doi.org/10.1021/jp508947f}, + Journal = {J. Phys. Chem. B}, + Pages = {2650--2657}, + Title = {Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1021/jp508947f}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp508947f}} + +@article{Pre14, + Author = {Presti, Davide and Labat, Fr{\'e}deric and Pedone, Alfonso and Frisch, Michael J. and Hratchian, Hrant P. and Ciofini, Ilaria and Menziani, Maria Cristina and Adamo, Carlo}, + Date-Added = {2015-03-24 14:41:57 +0000}, + Date-Modified = {2015-03-24 14:42:07 +0000}, + Doi = {10.1021/ct500868s}, + Eprint = {http://dx.doi.org/10.1021/ct500868s}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5577--5585}, + Title = {Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study}, + Url = {http://dx.doi.org/10.1021/ct500868s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500868s}} + +@article{Hou15, + Author = {Houari, Ym{\`e}ne and Chibani, Siwar and Jacquemin, Denis and Laurent, Ad{\`e}le D.}, + Date-Added = {2015-03-24 14:40:39 +0000}, + Date-Modified = {2015-03-24 14:40:53 +0000}, + Doi = {10.1021/jp505036d}, + Eprint = {http://dx.doi.org/10.1021/jp505036d}, + Journal = {J. Phys. Chem. B}, + Pages = {2180--2192}, + Title = {TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes}, + Url = {http://dx.doi.org/10.1021/jp505036d}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp505036d}} + +@article{Wil15, + Author = {Wilbraham, Liam and Savarese, Marika and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-03-24 14:38:26 +0000}, + Date-Modified = {2019-08-20 20:51:12 +0200}, + Doi = {10.1021/jp507425x}, + Eprint = {http://dx.doi.org/10.1021/jp507425x}, + Journal = {J. Phys. Chem. B}, + Pages = {2459--2466}, + Title = {Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis}, + Url = {http://dx.doi.org/10.1021/jp507425x}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp507425x}} + +@article{Bous12, + Abstract = {The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative description of their magnetic coupling. Based on the analysis of computed spin density patterns, the same computational approach is then applied to the design of new photoswitchable molecules in order to selectively modulate both the strength and the nature of the magnetic coupling. }, + Author = {Diane Bousquet and Cyril Peltier and Charles Masselin and Denis Jacquemin and Carlo Adamo and Ilaria Ciofini}, + Date-Added = {2015-03-24 14:34:13 +0000}, + Date-Modified = {2015-03-24 14:34:29 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {13--18}, + Title = {A \{DFT\} study of magnetic interactions in photoswitchable systems}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Volume = {542}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141200632X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.05.040}} + +@article{Hah15, + Author = {Hahn, Tobias and Geiger, Johannes and Blase, Xavier and Duchemin, Ivan and Niedzialek, Dorota and Tscheuschner, Steffen and Beljonne, David and B{\"a}ssler, Heinz and K{\"o}hler, Anna}, + Date-Added = {2015-03-23 16:08:55 +0000}, + Date-Modified = {2015-03-23 16:09:03 +0000}, + Doi = {10.1002/adfm.201403784}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {charge--transfer states, donor--acceptor, field-dependent photogeneration, organic photovoltaics}, + Number = {8}, + Pages = {1287--1295}, + Title = {Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?}, + Url = {http://dx.doi.org/10.1002/adfm.201403784}, + Volume = {25}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.201403784}} + +@article{Moh14, + Author = {Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan}, + Date-Added = {2015-03-23 10:08:04 +0000}, + Date-Modified = {2015-03-23 10:08:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4871876}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {204110}, + Title = {Daubechies wavelets for linear scaling density functional theory}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4871876}} + +@article{Gen08, + Author = {Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold}, + Date-Added = {2015-03-23 10:07:12 +0000}, + Date-Modified = {2015-03-23 10:07:33 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2949547}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014109}, + Title = {Daubechies wavelets as a basis set for density functional pseudopotential calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/1/10.1063/1.2949547}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2949547}} + +@misc{zzz-acetamide, + Date-Added = {2015-03-22 16:16:34 +0000}, + Date-Modified = {2015-03-23 10:08:23 +0000}, + Note = {Comparison with a wavelet-based code (BigDFT \cite{Gen08,Moh14}) indicates that at the DFT level such a state wants to delocalize much more than allowed by the \emph{aug}-cc-pVTZ basis.}} + +@article{Eti14, + Author = {Etienne, Thibaud and Assfeld, Xavier and Monari, Antonio}, + Date-Added = {2015-03-22 14:42:23 +0000}, + Date-Modified = {2015-03-22 14:42:31 +0000}, + Doi = {10.1021/ct500400s}, + Eprint = {http://dx.doi.org/10.1021/ct500400s}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3906-3914}, + Title = {New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge}, + Url = {http://dx.doi.org/10.1021/ct500400s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500400s}} + +@article{Lat14, + Author = {Latouche, Camille and Baiardi, Alberto and Barone, Vincenzo}, + Date-Added = {2015-03-22 11:17:32 +0000}, + Date-Modified = {2015-03-28 11:02:53 +0000}, + Doi = {10.1021/jp510589u}, + Eprint = {http://dx.doi.org/10.1021/jp510589u}, + Journal = {J. Phys. Chem. B}, + Note = {in press.}, + Title = {Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives}, + Url = {http://dx.doi.org/10.1021/jp510589u}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp510589u}} + +@article{Ste14, + Author = {Steffen, Andreas and Costuas, Karine and Boucekkine, Abdou and Thibault, Marie-H{\'e}l{\`e}ne and Beeby, Andrew and Batsanov, Andrei S. and Charaf-Eddin, Azzam and Jacquemin, Denis and Halet, Jean-Fran{\c c}ois and Marder, Todd B.}, + Date-Added = {2015-03-22 11:14:26 +0000}, + Date-Modified = {2015-03-22 11:14:39 +0000}, + Doi = {10.1021/ic501115k}, + Eprint = {http://dx.doi.org/10.1021/ic501115k}, + Journal = {Inorg. Chem.}, + Number = {13}, + Pages = {7055--7069}, + Title = {Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin--Orbit Coupling of the Heavy Atom: The Ligand Dominates}, + Url = {http://dx.doi.org/10.1021/ic501115k}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ic501115k}} + +@article{Lan06, + Abstract = {The linear vibronic coupling model has been applied to analyze the spectra of six transition metal complexes: [Pd(SCN)4]2--, [Pt(SCN)4]2--, [PdCl4]2--, [PtCl4]2--, [PdBr4]2--, and [PtBr4]2--. Time-dependent density functional theory (TD-DFT) is used to compute the vibronic parameters. We find that TD-DFT and the linear approximation enable one to understand the shape and structure of the electronic spectra of these molecules. }, + Author = {Etienne Lanthier and Christian Reber and Tucker Carrington Jr.}, + Date-Added = {2015-03-22 11:12:36 +0000}, + Date-Modified = {2015-03-22 11:12:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Note = {Electron Correlation and Multimode Dynamics in Molecules (in honour of Lorenz S. Cederbaum)}, + Number = {1--3}, + Pages = {90--98}, + Title = {Vibronic coupling in square planar complexes of palladium(II) and platinum(II)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Volume = {329}, + Year = {2006}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010406003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.chemphys.2006.06.036}} + +@article{Hat05b, + Abstract = {An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core-valence basis sets cc-pwCVZ (B-Ne{,} Al-Ar) with = D{,} T{,} Q{,} 5{,} the quintuple- basis sets cc-pV5Z (H-Ar) and cc-pV(5 + d)Z (Al-Ar) and the doubly-polarized valence quadruple- basis sets QZVPP for Li-Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.}, + Author = {Hattig, Christof}, + Date-Added = {2015-03-21 06:34:42 +0000}, + Date-Modified = {2015-03-21 06:34:51 +0000}, + Doi = {10.1039/B415208E}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {59-66}, + Publisher = {The Royal Society of Chemistry}, + Title = {Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr}, + Url = {http://dx.doi.org/10.1039/B415208E}, + Volume = {7}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B415208E}} + +@article{Las11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-19 14:42:09 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Rom09b, + Author = {Romaniello, P. and Guyot, S. and Reining, L.}, + Date-Added = {2015-03-19 14:42:09 +0000}, + Date-Modified = {2015-03-22 16:18:58 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3249965}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154111}, + Title = {The self-energy beyond GW: Local and nonlocal vertex corrections}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/15/10.1063/1.3249965}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3249965}} + +@article{Sha15b, + Abstract = {Abstract A convenient potassium tert-butoxide catalyzed addition--elimination reaction has been achieved using exo-cyclic enol ethers and aryl aldehydes as the starting materials. The transition-metal free reaction proceeded smoothly to afford 1,3-dihydroisobenzofuran derivatives with good to excellent yields. More importantly, the resulting products were discovered as novel fluorophores with good fluorescence properties and remarkable Stokes shifts. Changing the nature of the substituents in 1,3-dihydroisobenzofurans derivatives allowed the maximum emission wavelengths to be tuned between 438 and 597 nm and the Stokes shifts varied between 63 and 166 nm. In particular, derivative \{C27\} containing a piperidyl and a cyano group showed the maximum emission wavelength of 597 nm and a Stokes shift of 166 nm. }, + Author = {Xue Song Shang and Deng Yuan Li and Nian Tai Li and Pei Nian Liu}, + Date-Added = {2015-03-19 08:21:37 +0000}, + Date-Modified = {2015-03-19 08:21:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Potassium tert-butoxide}, + Pages = {8--17}, + Title = {A concise synthesis of tunable fluorescent 1,3-dihydroisobenzofuran derivatives as new fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Volume = {114}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004100}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.10.013}} + +@article{Sef15, + Abstract = {Abstract A series of novel fluorescent arylstyrylimidazo[1,2-a]pyridines was synthesized and fully characterized. All styryl derivatives have an E-configuration of the vinyl double bond as unequivocally shown by 1H \{NMR\} spectroscopy. It was observed that the E isomers are stable in the solid state; however, the derivatives with strong electron donating dialkylamino substituents underwent partial E-Z isomerization in solution at room temperature. The styryl derivatives absorb in the \{UV\} or visible region and emit light with moderate Stokes shifts. These compounds exhibit fluorosolvatochromism, namely the emission band is red shifted with increasing solvent polarity. Moreover, the absorption and emission properties of the styryl derivatives change drastically upon acidification, as the protonation of the nitrogen atoms of the imidazo[1,2-a]pyridine ring increases the donor-acceptor interplay of the Ï€ system. }, + Author = {Zeynel Sefero{\u g}lu and Heiko Ihmels and Ertan {\c S}ahin}, + Date-Added = {2015-03-19 08:03:13 +0000}, + Date-Modified = {2015-06-23 11:20:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Fluorosolvatochromic dyes}, + Pages = {465--473}, + Title = {Synthesis and photophysical properties of fluorescent arylstyrylimidazo[1,2-a]pyridine-based donor-acceptor chromophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003751}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.016}} + +@inbook{Reb13, + Author = {Rebolini, E. and Toulouse, J. and Savin, A.}, + Date-Added = {2015-03-18 15:33:28 +0000}, + Date-Modified = {2015-03-18 15:36:06 +0000}, + Editor = {Swapan Kumar Ghosh and Pratim Kumar Chattaraj}, + Pages = {367--390}, + Publisher = {CRC Press}, + Title = {Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity}, + Year = {2013}} + +@article{Von96, + Author = {von Barth, Ulf and Holm, Bengt}, + Date-Added = {2015-03-16 19:30:49 +0000}, + Date-Modified = {2015-03-16 19:31:02 +0000}, + Doi = {10.1103/PhysRevB.54.8411}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {0}, + Pages = {8411--8419}, + Publisher = {American Physical Society}, + Title = {Self-consistent GW0 results for the electron gas: Fixed screened potential 0 within the random-phase approximation}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Volume = {54}, + Year = {1996}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.54.8411}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.54.8411}} + +@misc{zzz-bse2-2, + Date-Added = {2015-03-16 19:15:20 +0000}, + Date-Modified = {2015-06-23 10:48:07 +0000}, + Note = {Namely: acetonitrile, dimethylformamide, dimethylsulfoxide, ethanol, methanol and water}} + +@article{Qia11, + Author = {Qian, Xiaofeng and Umari, Paolo and Marzari, Nicola}, + Date-Added = {2015-03-16 18:50:58 +0000}, + Date-Modified = {2015-03-16 18:51:01 +0000}, + Doi = {10.1103/PhysRevB.84.075103}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {8}, + Pages = {075103}, + Publisher = {American Physical Society}, + Title = {Photoelectron properties of DNA and RNA bases from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.075103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.075103}} + +@article{Roc06, + Author = {Roca-Sanju\'{a}n, Daniel and Rubio, Mercedes and Merch\'{a}n, Manuela and Serrano-Andr\'{e}s, Luis}, + Date-Added = {2015-03-16 18:14:10 +0000}, + Date-Modified = {2015-03-16 18:14:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2336217}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084302}, + Title = {Ab initio determination of the ionization potentials of DNA and RNA nucleobases}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Volume = {125}, + Year = {2006}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/125/8/10.1063/1.2336217}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2336217}} + +@article{Abr12, + Author = {Refaely-Abramson, Sivan and Sharifzadeh, Sahar and Govind, Niranjan and Autschbach, Jochen and Neaton, Jeffrey B. and Baer, Roi and Kronik, Leeor}, + Date-Added = {2015-03-15 17:46:52 +0000}, + Date-Modified = {2015-03-15 17:46:55 +0000}, + Doi = {10.1103/PhysRevLett.109.226405}, + Issue = {22}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {6}, + Pages = {226405}, + Publisher = {American Physical Society}, + Title = {Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.226405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Wei02, + Author = {Weigend, Florian and K\"{o}hn, Andreas and H\"{a}ttig, Christof}, + Date-Added = {2015-03-15 17:32:12 +0000}, + Date-Modified = {2017-01-18 03:25:06 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1445115}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3175-3183}, + Title = {Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Volume = {116}, + Year = {2002}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1445115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1445115}} + +@article{Coc14, + Author = {Coccia, Emanuele and Varsano, Daniele and Guidoni, Leonardo}, + Date-Added = {2015-03-15 17:29:11 +0000}, + Date-Modified = {2015-03-15 17:29:18 +0000}, + Doi = {10.1021/ct400943a}, + Eprint = {http://dx.doi.org/10.1021/ct400943a}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {501-506}, + Title = {Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Greens Function Theory Calculations on Peridinin}, + Url = {http://dx.doi.org/10.1021/ct400943a}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct400943a}} + +@article{Var14, + Author = {Varsano, D. and Coccia, E. and Pulci, O. and Mosca Conte, A. and Guidoni, L.}, + Date-Added = {2015-03-15 17:27:53 +0000}, + Date-Modified = {2017-01-18 03:15:50 +0000}, + Journal = {Comput. Theor. Chem.}, + Pages = {338-346}, + Title = {Ground State Structures and Electronic Excitations of Biological Chromophores at Quantum Monte Carlo/Many Body Green's Function Theory Level}, + Volume = {1040-1041}, + Year = {2014}} + +@article{Kac10, + Author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2015-03-15 17:27:36 +0000}, + Date-Modified = {2017-01-18 03:11:51 +0000}, + Doi = {10.1103/PhysRevB.81.115433}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115433}, + Publisher = {American Physical Society}, + Title = {Diabatic States of a Photoexcited Retinal Chromophore From \textit{Ab Initio} Many-Body Perturbation Theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.115433}} + +@article{Tia08, + Author = {Tiago, Murilo L. and Kent, P. R. C. and Hood, Randolph Q. and Reboredo, Fernando A.}, + Date-Added = {2015-03-15 17:26:27 +0000}, + Date-Modified = {2017-01-18 03:10:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.2973627}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084311}, + Title = {Neutral and Charged Excitations in Carbon Fullerenes From First-Principles Many-Body Theories}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/129/8/10.1063/1.2973627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2973627}} + +@article{Rom09, + Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.}, + Date-Added = {2015-03-15 17:14:29 +0000}, + Date-Modified = {2015-03-15 17:14:42 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3065669}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044108}, + Title = {Double excitations in finite systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/130/4/10.1063/1.3065669}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3065669}} + +@article{Ma09b, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2015-03-15 17:13:33 +0000}, + Date-Modified = {2017-01-18 03:11:02 +0000}, + Doi = {10.1103/PhysRevB.80.241405}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {4}, + Pages = {241405}, + Publisher = {American Physical Society}, + Title = {Excited States of Biological Chromophores Studied Using Many-Body Perturbation Theory: Effects of Resonant-Antiresonant Coupling and Dynamical Screening}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.80.241405}} + +@article{Kor14, + Author = {K\"{o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana}, + Date-Added = {2015-03-15 16:53:07 +0000}, + Date-Modified = {2017-02-02 15:01:40 +0000}, + Doi = {10.1021/ct5003658}, + Eprint = {http://dx.doi.org/10.1021/ct5003658}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3934-3943}, + Title = {Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal Molecules}, + Url = {http://dx.doi.org/10.1021/ct5003658}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5003658}} + +@article{Tra10, + Author = {Trani, Fabio and Vidal, Julien and Botti, Silvana and Marques, Miguel A. L.}, + Date-Added = {2015-03-15 16:52:21 +0000}, + Date-Modified = {2015-03-15 16:52:24 +0000}, + Doi = {10.1103/PhysRevB.82.085115}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {11}, + Pages = {085115}, + Publisher = {American Physical Society}, + Title = {Band structures of delafossite transparent conductive oxides from a self-consistent $GW$ approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Volume = {82}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.82.085115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.82.085115}} + +@article{Ran12b, + Author = {Rangel, T. and Kecik, D. and Trevisanutto, P. E. and Rignanese, G.-M. and Van Swygenhoven, H. and Olevano, V.}, + Date-Added = {2015-03-15 16:51:43 +0000}, + Date-Modified = {2015-03-15 16:51:47 +0000}, + Doi = {10.1103/PhysRevB.86.125125}, + Issue = {12}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {9}, + Pages = {125125}, + Publisher = {American Physical Society}, + Title = {Band structure of gold from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.125125}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.125125}} + +@article{Gat07, + Author = {Gatti, Matteo and Bruneval, Fabien and Olevano, Valerio and Reining, Lucia}, + Date-Added = {2015-03-15 16:51:21 +0000}, + Date-Modified = {2015-03-15 16:51:24 +0000}, + Doi = {10.1103/PhysRevLett.99.266402}, + Issue = {26}, + Journal = {Phys. Rev. Lett.}, + Month = {Dec}, + Numpages = {4}, + Pages = {266402}, + Publisher = {American Physical Society}, + Title = {Understanding Correlations in Vanadium Dioxide from First Principles}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Volume = {99}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.99.266402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.99.266402}} + +@article{Shi07, + Author = {Shishkin, M. and Kresse, G.}, + Date-Added = {2015-03-15 16:51:02 +0000}, + Date-Modified = {2015-03-15 16:51:06 +0000}, + Doi = {10.1103/PhysRevB.75.235102}, + Issue = {23}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Numpages = {9}, + Pages = {235102}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$ calculations for semiconductors and insulators}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Volume = {75}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.75.235102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.75.235102}} + +@article{Lis14, + Author = {Lischner, Johannes and Sharifzadeh, Sahar and Deslippe, Jack and Neaton, Jeffrey B. and Louie, Steven G.}, + Date-Added = {2015-03-15 16:47:26 +0000}, + Date-Modified = {2015-03-15 16:47:30 +0000}, + Doi = {10.1103/PhysRevB.90.115130}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Sep}, + Numpages = {6}, + Pages = {115130}, + Publisher = {American Physical Society}, + Title = {Effects of self-consistency and plasmon-pole models on $GW$ calculations for closed-shell molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.115130}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.115130}} + +@article{Car13b, + Author = {Caruso, Fabio and Rinke, Patrick and Ren, Xinguo and Rubio, Angel and Scheffler, Matthias}, + Date-Added = {2015-03-15 16:47:04 +0000}, + Date-Modified = {2015-03-15 16:47:15 +0000}, + Doi = {10.1103/PhysRevB.88.075105}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {15}, + Pages = {075105}, + Publisher = {American Physical Society}, + Title = {Self-consistent $GW$: All-electron implementation with localized basis functions}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.88.075105}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.88.075105}} + +@article{Pha13b, + Author = {Pham, T. Anh and Nguyen, Huy-Viet and Rocca, Dario and Galli, Giulia}, + Date-Added = {2015-03-15 16:46:37 +0000}, + Date-Modified = {2015-03-15 16:46:52 +0000}, + Doi = {10.1103/PhysRevB.87.155148}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {12}, + Pages = {155148}, + Publisher = {American Physical Society}, + Title = {$GW$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Volume = {87}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.87.155148}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.87.155148}} + +@article{Bor14, + Author = {Borghi, Giovanni and Ferretti, Andrea and Nguyen, Ngoc Linh and Dabo, Ismaila and Marzari, Nicola}, + Date-Added = {2015-03-15 16:45:58 +0000}, + Date-Modified = {2015-03-15 16:46:01 +0000}, + Doi = {10.1103/PhysRevB.90.075135}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {16}, + Pages = {075135}, + Publisher = {American Physical Society}, + Title = {Koopmans-compliant functionals and their performance against reference molecular data}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.90.075135}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.90.075135}} + +@article{Kum08, + Author = {K\"ummel, Stephan and Kronik, Leeor}, + Date-Added = {2015-03-15 16:45:28 +0000}, + Date-Modified = {2015-03-15 16:45:32 +0000}, + Doi = {10.1103/RevModPhys.80.3}, + Issue = {1}, + Journal = {Rev. Mod. Phys.}, + Month = {Jan}, + Numpages = {0}, + Pages = {3--60}, + Publisher = {American Physical Society}, + Title = {Orbital-dependent density functionals: Theory and applications}, + Url = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Volume = {80}, + Year = {2008}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/RevModPhys.80.3}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/RevModPhys.80.3}} + +@article{Hog13, + Author = {Hogan, Conor and Palummo, Maurizia and Gierschner, Johannes and Rubio, Angel}, + Date-Added = {2015-03-15 16:44:49 +0000}, + Date-Modified = {2017-01-18 03:14:17 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4773582}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024312}, + Title = {Correlation Effects in the Optical Spectra of Porphyrin Oligomer Chains: Exciton Confinement and Length Dependence}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4773582}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4773582}} + +@article{Kor12, + Author = {K\"orzd\"orfer, Thomas and Marom, Noa}, + Date-Added = {2015-03-15 16:44:05 +0000}, + Date-Modified = {2015-03-15 16:44:08 +0000}, + Doi = {10.1103/PhysRevB.86.041110}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {5}, + Pages = {041110}, + Publisher = {American Physical Society}, + Title = {Strategy for finding a reliable starting point for ${G}_{0}{W}_{0}$ demonstrated for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.041110}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.041110}} + +@article{Fab11b, + Author = {Faber, Carina and Attaccalite, Claudio and Olevano, V. and Runge, E. and Blase, X.}, + Date-Added = {2015-03-15 16:43:14 +0000}, + Date-Modified = {2017-01-18 03:16:37 +0000}, + Doi = {10.1103/PhysRevB.83.115123}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {5}, + Pages = {115123}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for DNA and RNA Nucleobases}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115123}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115123}} + +@article{Hah05, + Author = {Hahn, P. H. and Schmidt, W. G. and Bechstedt, F.}, + Date-Added = {2015-03-15 16:42:23 +0000}, + Date-Modified = {2015-03-15 16:42:27 +0000}, + Doi = {10.1103/PhysRevB.72.245425}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {17}, + Pages = {245425}, + Publisher = {American Physical Society}, + Title = {Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.72.245425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.72.245425}} + +@article{Mar11c, + Author = {Marom, Noa and Moussa, Jonathan E. and Ren, Xinguo and Tkatchenko, Alexandre and Chelikowsky, James R.}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:41:46 +0000}, + Doi = {10.1103/PhysRevB.84.245115}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {15}, + Pages = {245115}, + Publisher = {American Physical Society}, + Title = {Electronic structure of dye-sensitized TiO${}_{2}$ clusters from many-body perturbation theory}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Volume = {84}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.245115}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.245115}} + +@article{Mar12b, + Author = {Marom, Noa and Caruso, Fabio and Ren, Xinguo and Hofmann, Oliver T. and K\"orzd\"orfer, Thomas and Chelikowsky, James R. and Rubio, Angel and Scheffler, Matthias and Rinke, Patrick}, + Date-Added = {2015-03-15 16:41:30 +0000}, + Date-Modified = {2015-03-15 16:42:00 +0000}, + Doi = {10.1103/PhysRevB.86.245127}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {16}, + Pages = {245127}, + Publisher = {American Physical Society}, + Title = {Benchmark of $GW$ methods for azabenzenes}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Volume = {86}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.86.245127}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.86.245127}} + +@article{Ros10b, + Author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.}, + Date-Added = {2015-03-15 16:41:05 +0000}, + Date-Modified = {2015-03-15 16:41:17 +0000}, + Doi = {10.1103/PhysRevB.81.085103}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {10}, + Pages = {085103}, + Publisher = {American Physical Society}, + Title = {Fully self-consistent GW calculations for molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.81.085103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.81.085103}} + +@article{Leg15, + Author = {Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-03-15 16:10:14 +0000}, + Date-Modified = {2015-03-17 07:58:39 +0000}, + Doi = {10.1021/ar500447q}, + Eprint = {http://dx.doi.org/10.1021/ar500447q}, + Journal = {Acc. Chem. Res.}, + Pages = {530--537}, + Title = {Taking Up the Cyanine Challenge with Quantum Tools}, + Url = {http://dx.doi.org/10.1021/ar500447q}, + Volume = {48}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}} + +@article{Bau14, + Author = {Baumeier, Bj\"{o}rn and Rohlfing, Michael and Andrienko, Denis}, + Date-Added = {2015-03-15 16:07:27 +0000}, + Date-Modified = {2015-03-15 16:07:37 +0000}, + Doi = {10.1021/ct500479f}, + Eprint = {http://dx.doi.org/10.1021/ct500479f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3104-3110}, + Title = {Electronic Excitations in Push-Pull Oligomers and Their Complexes with Fullerene from Many-Body Green's Functions Theory with Polarizable Embedding}, + Url = {http://dx.doi.org/10.1021/ct500479f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500479f}} + +@article{Fab13, + Author = {Faber, C. and Boulanger, P. and Duchemin, I. and Attaccalite, C. and Blase, X.}, + Date-Added = {2015-03-15 16:05:02 +0000}, + Date-Modified = {2017-01-18 03:13:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4830236}, + Eid = 194308, + Journal = {J. Chem. Phys.}, + Number = {19}, + Title = {Many-Body Greens Function GW and Bethe-Salpeter Study of the Optical Excitations in a Paradigmatic Model Dipeptide}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4830236}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4830236}} + +@article{Bet51, + Author = {Salpeter, E. E. and Bethe, H. A.}, + Date-Added = {2015-03-15 15:59:18 +0000}, + Date-Modified = {2015-03-15 15:59:18 +0000}, + Doi = {10.1103/PhysRev.84.1232}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Dec}, + Numpages = {0}, + Pages = {1232--1242}, + Publisher = {American Physical Society}, + Title = {A Relativistic Equation for Bound-State Problems}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Volume = {84}, + Year = {1951}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.84.1232}} + +@article{Lag96, + Author = {Lagalante, Anthony F. and Jacobson, Ryan J. and Bruno, Thomas J.}, + Date-Added = {2015-03-11 08:39:23 +0000}, + Date-Modified = {2015-03-15 17:22:14 +0000}, + Doi = {10.1021/jo9603688}, + Eprint = {http://dx.doi.org/10.1021/jo9603688}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {6404--6406}, + Title = {UV/Vis Spectroscopic Evaluation of 4-Nitropyridine N-Oxide as a Solvatochromic Indicator for the Hydrogen-Bond Donor Ability of Solvents}, + Url = {http://dx.doi.org/10.1021/jo9603688}, + Volume = {61}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo9603688}} + +@article{Col68, + Author = {Collier, S. S. and Slater, D. H. and Calvert, J. G.}, + Date-Added = {2015-03-11 08:36:47 +0000}, + Date-Modified = {2017-05-02 16:09:39 +0000}, + Doi = {10.1111/j.1751-1097.1968.tb08059.x}, + Issn = {1751-1097}, + Journal = {Photochem. Photobiol.}, + Number = {6}, + Pages = {737--753}, + Publisher = {Blackwell Publishing Ltd}, + Title = {The Photochemistry of the Azoalkanes}, + Url = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}, + Volume = {7}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1751-1097.1968.tb08059.x}} + +@article{Niu15, + Author = {Niu, Guangle and Liu, Weimin and Wu, Jiasheng and Zhou, Bingjiang and Chen, Jianhong and Zhang, Hongyan and Ge, Jiechao and Wang, Ying and Xu, Haitao and Wang, Pengfei}, + Date-Added = {2015-03-10 18:09:58 +0000}, + Date-Modified = {2015-06-23 06:44:55 +0000}, + Doi = {10.1021/acs.joc.5b00077}, + Eprint = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {3170--3175}, + Title = {Aminobenzofuran-Fused Rhodamine Dyes with Deep-Red to Near-Infrared Emission for Biological Applications}, + Url = {http://dx.doi.org/10.1021/acs.joc.5b00077}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.joc.5b00077}} + +@article{Cha14d, + Author = {Chalmers, Benjamin A. and Saha, Subham and Nguyen, Tri and McMurtrie, John and Sigurdsson, Snorri Th. and Bottle, Steven E. and Masters, Kye-Simeon}, + Date-Added = {2015-03-10 16:31:41 +0000}, + Date-Modified = {2015-06-23 06:44:29 +0000}, + Doi = {10.1021/ol502003a}, + Eprint = {http://dx.doi.org/10.1021/ol502003a}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {5528--5531}, + Title = {TMIO-PyrImid Hybrids are Profluorescent, Site-Directed Spin Labels for Nucleic Acids}, + Url = {http://dx.doi.org/10.1021/ol502003a}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol502003a}} + +@article{Tao13, + Author = {Tao, Tao and Ma, Bin-Bin and Peng, Yu-Xin and Wang, Xiao-Xu and Huang, Wei and You, Xiao-Zeng}, + Date-Added = {2015-03-10 07:41:37 +0000}, + Date-Modified = {2015-03-10 16:29:34 +0000}, + Doi = {10.1021/jo401384g}, + Eprint = {http://dx.doi.org/10.1021/jo401384g}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {8669-8679}, + Title = {Asymmetrical/Symmetrical D--Ï€--A/D--Ï€--D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores}, + Url = {http://dx.doi.org/10.1021/jo401384g}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo401384g}} + +@article{Hen15, + Abstract = {Abstract Furan has often been considered as a more sustainable alternative to thiophene in organic electronics. Herein we demonstrate that replacing thiophene with furan in a phthalimide based molecular semiconductor results in a complete loss of electron mobility when evaluated using organic thin film transistors (OTFTs). Although optical, electronic, thermal, and structural characterization show subtle effects substituting furan for thiophene, theoretical dimer modeling employing the respective single crystal structures of the two molecules reveals a loss of degeneracy between the lowest unoccupied molecular orbital (LUMO) and LUMO+1 molecular orbitals in the bifuran-containing molecule. These results demonstrate that minor changes to molecular structure can result in large differences in device performance. }, + Author = {Arthur D. Hendsbee and Jon-Paul Sun and Theresa M. McCormick and Ian G. Hill and Gregory C. Welch}, + Date-Added = {2015-03-10 07:32:36 +0000}, + Date-Modified = {2015-06-23 11:20:43 +0000}, + Doi = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}, + Issn = {1566-1199}, + Journal = {Org. Elec.}, + Keywords = {Electron and hole charge transport}, + Pages = {118--125}, + Title = {Unusual loss of electron mobility upon furan for thiophene substitution in a molecular semiconductor}, + Url = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Volume = {18}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1566119914005813}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.orgel.2014.12.033}} + +@article{Fal95, + Author = {Falk, H. and Mayr, E.}, + Date-Added = {2015-03-10 07:22:56 +0000}, + Date-Modified = {2015-03-10 07:23:02 +0000}, + Doi = {10.1007/BF00807161}, + Issn = {0026-9247}, + Journal = {Monatsh. Chem.}, + Keywords = {Fringelite D; Synthesis; Dissociation; Protonation; Deprotonation; Spectroscopic properties; Association}, + Number = {6-7}, + Pages = {699-710}, + Publisher = {Springer-Verlag}, + Title = {Synthesis and properties of fringelite D (1,3,4,6,8,10,11,13-octahydroxy-phenanthro[1,10,9,8,o,p,q,r,a]perylene-7,14-dione)}, + Url = {http://dx.doi.org/10.1007/BF00807161}, + Volume = {126}, + Year = {1995}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00807161}} + +@article{Li14c, + Abstract = {A simple Y-shaped dimb with AIE properties was designed and synthesized. It showed selective fluorescence turn-on toward Cd2+ ion in MeCN-water (2 : 8{,} v/v) through aggregation{,} and also selective fluorescence turn-off toward Fe3+ ion in MeCN-water (1 : 99{,} v/v) through disaggregation.}, + Author = {Li, Chengming and Gao, Chao and Lan, Jingbo and You, Jingsong and Gao, Ge}, + Date-Added = {2015-03-10 07:11:24 +0000}, + Date-Modified = {2015-03-10 07:11:40 +0000}, + Doi = {10.1039/C4OB01635A}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {9524-9527}, + Publisher = {The Royal Society of Chemistry}, + Title = {An AIE active Y-shaped diimidazolylbenzene: aggregation and disaggregation for Cd2+ and Fe3+ sensing in aqueous solution}, + Url = {http://dx.doi.org/10.1039/C4OB01635A}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4OB01635A}} + +@article{Har14, + Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-03-09 10:14:01 +0000}, + Date-Modified = {2017-05-22 06:17:24 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4892418}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {064113}, + Title = {The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/6/10.1063/1.4892418}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4892418}} + +@article{Kan14, + Author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.}, + Date-Added = {2015-03-09 10:12:05 +0000}, + Date-Modified = {2015-03-09 10:12:11 +0000}, + Doi = {10.1021/ct500495n}, + Eprint = {http://dx.doi.org/10.1021/ct500495n}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {3757-3765}, + Title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States}, + Url = {http://dx.doi.org/10.1021/ct500495n}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}} + +@article{Voi14, + Author = {Voityuk, Alexander A.}, + Date-Added = {2015-03-09 10:10:25 +0000}, + Date-Modified = {2015-03-09 10:10:36 +0000}, + Doi = {10.1021/ct500717u}, + Eprint = {http://dx.doi.org/10.1021/ct500717u}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4950-4958}, + Title = {INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules}, + Url = {http://dx.doi.org/10.1021/ct500717u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500717u}} + +@article{Seo14, + Author = {Chan Seok Oh and Jun Yeob Lee}, + Date-Added = {2015-03-01 11:07:49 +0000}, + Date-Modified = {2015-03-01 11:07:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Pyridinepyrazole}, + Number = {0}, + Pages = {25 - 29}, + Title = {High efficiency blue phosphorescent organic light-emitting diodes using 2-(1H-pyrazol-1-yl)pyridin-3-ol ligand based Be compound}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Volume = {101}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003537}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.09.028}} + +@article{Bey11, + Author = {Beyhan, S. Maya and G{\"o}tz, Andreas W. and Ariese, Freek and Visscher, Lucas and Gooijer, Cees}, + Date-Added = {2015-02-24 13:56:21 +0000}, + Date-Modified = {2015-03-18 13:53:51 +0000}, + Doi = {10.1021/jp109059e}, + Eprint = {http://dx.doi.org/10.1021/jp109059e}, + Journal = {J. Phys. Chem. A}, + Pages = {1493-1499}, + Title = {Computational Study on the Anomalous Fluorescence Behavior of Isoflavones}, + Url = {http://dx.doi.org/10.1021/jp109059e}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp109059e}} + +@article{Nar75, + Author = {N.S. Narasimhan and R.S. Mali}, + Date-Added = {2015-02-24 13:33:13 +0000}, + Date-Modified = {2015-03-18 13:50:53 +0000}, + Doi = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Pages = {1005--1009}, + Title = {Synthetic application of lithiation reactions---VII: New syntheses of linear and angular naphthofurans and benzocoumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Volume = {31}, + Year = {1975}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0040402075801189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0040-4020(75)80118-9}} + +@article{Mad06b, + Author = {Madan, Sachin and Cheng, Chien-Hong}, + Date-Added = {2015-02-24 13:32:27 +0000}, + Date-Modified = {2015-03-18 13:51:21 +0000}, + Doi = {10.1021/jo061477h}, + Eprint = {http://dx.doi.org/10.1021/jo061477h}, + Journal = {J. Org. Chem.}, + Pages = {8312-8315}, + Title = {Nickel-Catalyzed Synthesis of Benzocoumarins:  Application to the Total Synthesis of Arnottin I}, + Url = {http://dx.doi.org/10.1021/jo061477h}, + Volume = {71}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo061477h}} + +@article{Zho04, + Author = {Zhou, Q. Jean and Worm, Karin and Dolle, Roland E.}, + Date-Added = {2015-02-24 13:31:41 +0000}, + Date-Modified = {2015-03-18 13:51:08 +0000}, + Doi = {10.1021/jo049343w}, + Eprint = {http://dx.doi.org/10.1021/jo049343w}, + Journal = {J. Org. Chem.}, + Pages = {5147-5149}, + Title = {10-Hydroxy-10,9-boroxarophenanthrenes:  Versatile Synthetic Intermediates to 3,4-Benzocoumarins and Triaryls}, + Url = {http://dx.doi.org/10.1021/jo049343w}, + Volume = {69}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo049343w}} + +@article{Tas14b, + Abstract = {A short and efficient access to a unique type of [small pi]-expanded coumarin is achieved. The strategic placement of naphthalene at the 4-position of coumarin allowed us to fuse these two moieties via aromatic dehydrogenation under Scholl conditions. The intriguing optical properties of this [small pi]-expanded coumarin are discussed on the basis of quantum chemical calculations. The fluorescence quantum yield ([similar]20%) is significantly higher than that obtained for the classical 7-hydroxycoumarin. The ratio of emission versus radiationless deactivation is governed by the following factors: decrease in the oscillator strength of the SS transition (vs. perylene){,} low yield of intersystem crossing and strong internal conversion originating from the activity of the number of vibronic states.}, + Author = {Tasior, Mariusz and Deperasinska, Irena and Morawska, Karolina and Banasiewicz, Marzena and Vakuliuk, Olena and Kozankiewicz, Boleslaw and Gryko, Daniel T.}, + Date-Added = {2015-02-24 13:26:54 +0000}, + Date-Modified = {2015-02-24 13:27:05 +0000}, + Doi = {10.1039/C4CP02003K}, + Issue = {34}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18268-18275}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vertically [small pi]-expanded coumarin - synthesis via the Scholl reaction and photophysical properties}, + Url = {http://dx.doi.org/10.1039/C4CP02003K}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02003K}} + +@article{Sch01b, + Author = {Schiedel, Marc-Steffen and Briehn, Christoph A. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:42 +0000}, + Date-Modified = {2015-03-18 13:50:13 +0000}, + Doi = {10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Issn = {1521-3773}, + Journal = {Angew. Makromol. Chem.}, + Keywords = {coumarins, combinatorial chemistry, cross-coupling, fluorescence, high-throughput screening}, + Pages = {4677--4680}, + Publisher = {WILEY-VCH Verlag GmbH}, + Title = {Single-Compound Libraries of Organic Materials: Parallel Synthesis and Screening of Fluorescent Dyes}, + Url = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24<4677::AID-ANIE4677>3.0.CO;2-U}, + Volume = {40}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/1521-3773(20011217)40:24%3C4677::AID-ANIE4677%3E3.0.CO;2-U}} + +@article{Mis09, + Author = {Mishra, Amaresh and Fischer, Markus K. R. and B{\"a}uerle, Peter}, + Date-Added = {2015-02-24 13:20:13 +0000}, + Date-Modified = {2015-03-18 13:50:20 +0000}, + Doi = {10.1002/anie.200804709}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {dyes, dye-sensitized solar cells (DSSCs), electrolytes, semiconductors, solar energy}, + Pages = {2474--2499}, + Publisher = {WILEY-VCH Verlag}, + Title = {Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules}, + Url = {http://dx.doi.org/10.1002/anie.200804709}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200804709}} + +@article{Cli11, + Abstract = {In the Dye Sensitized Solar Cell (DSSC) the dye sensitizer carries out the light harvesting function and is therefore crucial in determining overall cell efficiency. In addition{,} the dye sensitizer can influence many of the key electron transfer processes occurring at the TiO2/dye/electrolyte interface which also determine efficiency. Dye structure can influence and drive forward electron injection into the conduction band of the TiO2. Conversely{,} dye structure can help retard loss electron transfer processes such as charge recombination of injected electrons in the TiO2 with dye cations and also recombination of these electrons with the electrolyte. Therefore tuning dye sensitizer light absorbing properties and control of the aforementioned electron transfer processes through structural design of the dye sensitizer is an important avenue through which optimization of DSSC efficiency should be pursued. In this critical review the latest work focusing on the design of dyes for efficient DSSCs is revised (111 references).}, + Author = {Clifford, John N. and Martinez-Ferrero, Eugenia and Viterisi, Aurelien and Palomares, Emilio}, + Date-Added = {2015-02-24 13:18:36 +0000}, + Date-Modified = {2015-02-24 13:18:39 +0000}, + Doi = {10.1039/B920664G}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {1635-1646}, + Publisher = {The Royal Society of Chemistry}, + Title = {Sensitizer molecular structure-device efficiency relationship in dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B920664G}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920664G}} + +@article{Wu13, + Abstract = {The high performance and low cost of dye-sensitized solar cells (DSSCs) have drawn great interest from both academic and industrial circles. The research on exploring novel efficient sensitizers{,} especially on inexpensive metal-free pure organic dyes{,} has never been suspended. The donor-[small pi] bridge-acceptor (D-[small pi]-A) configuration is mainstream in the design of organic sensitizers due to its convenient modulation of the intramolecular charge-transfer nature. Recently{,} it has been found that incorporation of additional electron-withdrawing units (such as benzothiadiazole{,} benzotriazole{,} quinoxaline{,} phthalimide{,} diketopyrrolopyrrole{,} thienopyrazine{,} thiazole{,} triazine{,} cyanovinyl{,} cyano- and fluoro-substituted phenyl) into the [small pi] bridge as internal acceptors{,} termed the D-A-[small pi]-A configuration{,} displays several advantages such as tuning of the molecular energy levels{,} red-shift of the charge-transfer absorption band{,} and distinct improvement of photovoltaic performance and stability. We apply the D-A-[small pi]-A concept broadly to the organic sensitizers containing additional electron-withdrawing units between electron donors and acceptors. This review is projected to summarize the category of pure organic sensitizers on the basis of the D-A-[small pi]-A feature. By comparing the structure-property relationship of typical photovoltaic D-A-[small pi]-A dyes{,} the important guidelines in the design of such materials are highlighted.}, + Author = {Wu, Yongzhen and Zhu, Weihong}, + Date-Added = {2015-02-24 13:18:15 +0000}, + Date-Modified = {2015-02-24 13:18:18 +0000}, + Doi = {10.1039/C2CS35346F}, + Issue = {5}, + Journal = {Chem. Soc. Rev.}, + Pages = {2039-2058}, + Publisher = {The Royal Society of Chemistry}, + Title = {Organic sensitizers from D-[small pi]-A to D-A-[small pi]-A: effect of the internal electron-withdrawing units on molecular absorption{,} energy levels and photovoltaic performances}, + Url = {http://dx.doi.org/10.1039/C2CS35346F}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35346F}} + +@article{Pra14, + Author = {Pratap, Ramendra and Ram, Vishnu Ji}, + Date-Added = {2015-02-24 13:16:58 +0000}, + Date-Modified = {2015-03-18 13:50:36 +0000}, + Doi = {10.1021/cr500075s}, + Eprint = {http://dx.doi.org/10.1021/cr500075s}, + Journal = {Chem. Rev.}, + Number = {20}, + Pages = {10476-10526}, + Title = {Natural and Synthetic Chromenes, Fused Chromenes, and Versatility of Dihydrobenzo[h]chromenes in Organic Synthesis}, + Url = {http://dx.doi.org/10.1021/cr500075s}, + Volume = {114}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr500075s}} + +@article{Qiu14, + Author = {Qiu, Li and Wang, Xiao and Zhao, Na and Xu, Shiliang and An, Zengjian and Zhuang, Xuhui and Lan, Zhenggang and Wen, Lirong and Wan, Xiaobo}, + Date-Added = {2015-02-23 07:53:02 +0000}, + Date-Modified = {2015-03-10 16:29:44 +0000}, + Doi = {10.1021/jo501402n}, + Eprint = {http://dx.doi.org/10.1021/jo501402n}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11339--11348}, + Title = {Reductive Ring Closure Methodology toward Heteroacenes Bearing a Dihydropyrrolo[3,2-b]pyrrole Core: Scope and Limitation}, + Url = {http://dx.doi.org/10.1021/jo501402n}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501402n}} + +@article{Hor15, + Author = {Horv{\'a}th, Peter and {\v S}ebej, Peter and {\v S}olomek, Tom{\'a}{\v s} and Kl{\'a}n, Petr}, + Date-Added = {2015-02-21 18:57:39 +0000}, + Date-Modified = {2015-03-10 16:30:11 +0000}, + Doi = {10.1021/jo502213t}, + Eprint = {http://dx.doi.org/10.1021/jo502213t}, + Journal = {J. Org. Chem.}, + Number = {3}, + Pages = {1299-1311}, + Title = {Small-Molecule Fluorophores with Large Stokes Shifts: 9-Iminopyronin Analogues as Clickable Tags}, + Url = {http://dx.doi.org/10.1021/jo502213t}, + Volume = {80}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo502213t}} + +@article{Fuk14, + Author = {Fukuda, Ryoichi and Ehara, Masahiro}, + Date-Added = {2015-02-20 09:03:21 +0000}, + Date-Modified = {2015-02-20 09:05:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4897561}, + Eid = 154104, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154104}, + Title = {An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster--configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897561}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4897561}} + +@article{Tas14, + Author = {Tasior, Mariusz and Poronik, Yevgen M. and Vakuliuk, Olena and Sadowski, Bart{\l}omiej and Karczewski, Maksymilian and Gryko, Daniel T.}, + Date-Added = {2015-02-16 14:36:59 +0000}, + Date-Modified = {2015-03-18 13:51:32 +0000}, + Doi = {10.1021/jo501565r}, + Eprint = {http://dx.doi.org/10.1021/jo501565r}, + Journal = {J. Org. Chem.}, + Pages = {8723-8732}, + Title = {V-Shaped Bis-Coumarins: Synthesis and Optical Properties}, + Url = {http://dx.doi.org/10.1021/jo501565r}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo501565r}} + +@article{Mes15, + Abstract = {Abstract A series of novel 1-hydroxycycloalkyl- and cycloalkenylthiophenes (4a--4≿, 4e, 6b, 6d, 6e) and bithiophenes (5a--5e, 7b--7e) were synthesized via Grignard reaction. The conditions control in the Grignard reaction allowed to obtain tertiary alcohols or cycloalkenes selectively. The Vilsmeier--Haack formylation of thiophenes and 2,2′-bithiophenes with alicyclic fragment C4-C5 results formation of unsaturated aldehydes whereas cycloalkenes \{C6\} form 5′-formylbithiophenes as the main isomers. The photophysical properties such as absorption and fluorescence spectra were recorded in different solvents, and relative quantum yields of aldehydes (9a, 9b, 11c--11e) and corresponding carbonitriles (13a, 13b, 15c--15e) were measured. The synthesized compounds showed an intense fluorescence in the 400--520 nm range, moderate quantum yields and large Stokes' shifts values. }, + Author = {Violetta V. Meshkovaya and Alexander V. Yudashkin and Yuri N. Klimochkin}, + Date-Added = {2015-02-16 11:59:45 +0000}, + Date-Modified = {2015-02-16 11:59:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Quantum yield}, + Number = {0}, + Pages = {435--446}, + Title = {Photophysical properties of thiophenes and 2,2′-bithiophenes containing alicyclic moieties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814003660}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.09.013}} + +@article{Che15, + Author = {Cheng, Chi and Gao, Naixun and Yu, Changjiang and Wang, Zhaoyun and Wang, Jun and Hao, Erhong and Wei, Yun and Mu, Xiaolong and Tian, Yanli and Ran, Chongzhao and Jiao, Lijuan}, + Date-Added = {2015-02-16 08:38:29 +0000}, + Date-Modified = {2015-03-10 16:28:36 +0000}, + Doi = {10.1021/ol503379c}, + Eprint = {http://dx.doi.org/10.1021/ol503379c}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {278--281}, + Title = {Diversity-Oriented Facile Access to Highly Fluorescent Membrane-Permeable Benz[c,d]indole N-Heteroarene BF2 Dyes}, + Url = {http://dx.doi.org/10.1021/ol503379c}, + Volume = {17}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol503379c}} + +@article{Guo14, + Author = {Kunpeng Guo and Zhixiang Gao and Jun Cheng and Yang Shao and Xiaoqing Lu and Hua Wang}, + Date-Added = {2015-02-11 18:38:44 +0000}, + Date-Modified = {2015-02-11 18:38:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Solid red emitter}, + Number = {0}, + Pages = {166--171}, + Title = {Linear thiophene-containing Ï€-conjugated aldehydes with aggregation-induced emission for building solid red luminophors}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Volume = {115}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720814004719}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2014.12.017}} + +@article{Zop13, + Author = {Z{\"o}phel, Lukas and Enkelmann, Volker and M{\"u}llen, Klaus}, + Date-Added = {2015-02-11 15:08:37 +0000}, + Date-Modified = {2015-03-10 16:28:30 +0000}, + Doi = {10.1021/ol303476g}, + Eprint = {http://dx.doi.org/10.1021/ol303476g}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {804--807}, + Title = {Tuning the HOMO--LUMO Gap of Pyrene Effectively via Donor--Acceptor Substitution: Positions 4,5 Versus 9,10}, + Url = {http://dx.doi.org/10.1021/ol303476g}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol303476g}} + +@article{Eha13, + Author = {Ehara, Masahiro and Fukuda, Ryoichi and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2015-02-10 10:34:40 +0000}, + Date-Modified = {2015-02-10 10:34:51 +0000}, + Doi = {10.1002/jcc.23423}, + Issn = {1096-987X}, + Journal = {J. Comput. Chem.}, + Keywords = {charge-transfer, excited states, electron correlation, solvent effect, electron density}, + Number = {29}, + Pages = {2498--2501}, + Title = {Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations}, + Url = {http://dx.doi.org/10.1002/jcc.23423}, + Volume = {34}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23423}} + +@article{Pin10, + Abstract = {Lifetimes of the first electronic excited state (S(1)) of fluorine + and methyl (o-, m-, and p-) substituted phenols and their complexes + with one ammonia molecule have been measured for the 0(0) transition + and for the intermolecular stretching σ(1) levels in complexes using + picosecond pump-probe spectroscopy. Excitation energies to the S(1) + (ππ*) and S(2) (πσ*) states are obtained by quantum chemical calculations + at the MP2 and CC2 level using the aug-cc-pVDZ basis set for the + ground-state and the S(1) optimized geometries. The observed lifetimes + and the energy gaps between the ππ* and πσ* states show a good correlation, + the lifetime being shorter for a smaller energy gap. This propensity + suggests that the major dynamics in the excited state concerns an + excited state hydrogen detachment or transfer (ESHD/T) promoted directly + by a S(1)/S(2) conical intersection, rather than via internal conversion + to the ground-state. A specific shortening of lifetime is found in + the o-fluorophenol-ammonia complex and explained in terms of the + vibronic coupling between the ππ* and πσ* states occurring through + the out-of-plane distortion of the C-F bond.}, + Author = {Pino, G. A. and Oldani, A. N. and Marceca, E. and Fujii, M. and Ishiuchi, S-I. and Miyazaki, M. and Broquier, M. and Dedonder, C. and Jouvet, C.}, + Date-Added = {2015-02-08 17:59:40 +0000}, + Date-Modified = {2015-02-08 17:59:50 +0000}, + Doi = {10.1063/1.3480396}, + Institution = {INFIQC-Dpto. de Fisicoqu{\'\i}mica, Fac. de Cs. Qu{\'\i}micas, Universidad Nacional de C{\'o}rdoba, Ciudad Universitaria, C{\'o}rdoba 5000, Argentina.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {124313}, + Pmid = {20886938}, + Title = {Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ*-πσ* energy gap propensity and ortho-substitution effect.}, + Url = {http://dx.doi.org/10.1063/1.3480396}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3480396}} + +@article{Cor08, + Abstract = {The electronic absorption spectrum of anthracene-9,10-endoperoxide + (APO) has been investigated by means of multiconfigurational multi-state + second order perturbation theory on complete active space self-consistent + field wavefunctions (MS-CASPT2/CASSCF) and two single reference methods: + time-dependent density functional theory (TD-DFT) and coupled cluster + of second order (CC2). After testing several active spaces and basis + sets, a CAS (14,12) active space together with an ANO-S basis set + was found an appropriate choice to describe the vertical singlet + and triplet electronic states of APO. Unfortunately, TD-DFT and CC2 + methods cannot reproduce the MS-CASPT2 and experimental spectrum. + Our MS-CASPT2//CASSCF(14,12)/ANO-S calculations predict a predominant + pi*(OO)sigma*(OO) character for the lowest singlet excited state + S(1) at 3.85 eV. Accordingly, the lowest singlet state of APO should + be responsible for homolysis of the endoperoxide group. The next + two absorbing excited states, experimentally proposed to be responsible + for singlet oxygen production and therefore connected to the biological + interest of APO, have been computed vertically at 4.34 and 4.59 eV + and assigned to pi(CC)pi*(CC) and pi*(OO)pi*(CC) transitions, respectively. + The vertical triplet electronic spectrum follows the singlet vertical + spectrum ordering. The high density of triplet and singlet excited + states of different nature within few eV points to the possibility + of intersystem crossings between potential energy surfaces of different + multiplicity.}, + Author = {Corral, In{\'e}s and Gonz{\'a}lez, Leticia}, + Date-Added = {2015-02-08 17:56:59 +0000}, + Date-Modified = {2015-02-08 17:57:09 +0000}, + Doi = {10.1002/jcc.20949}, + Institution = {Institut f{\"u}r Physikalische Chemie, Friedrich-Schiller-Universit{\"a}t Jena, Helmholtzweg 4, 07743 Jena, Germany.}, + Journal = {J. Comput. Chem.}, + Keywords = {Anthracenes, chemistry; Electrons; Models, Theoretical; Singlet Oxygen; Spectrum Analysis}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {12}, + Pages = {1982--1991}, + Pmid = {18366030}, + Title = {Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra.}, + Url = {http://dx.doi.org/10.1002/jcc.20949}, + Volume = {29}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20949}} + +@article{Mew15, + Author = {Mewes, Jan-Michael and You, Zhi-Qiang and Wormit, Michael and Kriesche, Thomas and Herbert, John Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:19:53 +0000}, + Date-Modified = {2015-06-15 14:20:45 +0000}, + Doi = {10.1021/jp511163y}, + Eprint = {http://dx.doi.org/10.1021/jp511163y}, + Journal = {J. Phys. Chem. A}, + Number = {21}, + Pages = {5446--5464}, + Title = {Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution}, + Url = {http://dx.doi.org/10.1021/jp511163y}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp511163y}} + +@article{Sta09b, + __Markedentry = {[laurent-a:6]}, + Abstract = {Due to the close relation of the polyenyl radicals C(2n+1)H(2n+3) + () and polyene radical cations C(2n)H(2n+2) (+) to the neutral linear + polyenes, one may suspect their excited states to possess substantial + double excitation character, similar to the famous S(1) state of + neutral polyenes and thus to be equally problematic for simple excited + state theories. Using the recently developed unrestricted algebraic-diagrammatic + construction scheme of second order perturbation theory and the equation-of-motion + coupled-cluster method, the vertical excitation energies, their corresponding + oscillator strengths, and the nature of the wave functions of the + lowest excited electronic states of the radicals are calculated and + analyzed in detail. For the polyenyl radicals two one-photon allowed + states are found as D(1) and D(4) states, with two symmetry-forbidden + D(2) and D(3) states in between, while in the polyene radical cations + D(1) and D(2) are allowed and D(3) is forbidden. The order of the + states is conserved with increasing chain length. It is found that + all low-lying excited states exhibit a significant but similar amount + of doubly excited configuration in their wave functions of 15\%-20\%. + Using extrapolation, predictions for the excitation energies of the + five lowest excited states of the polyene radical cations are made + for longer chain lengths.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:24 +0000}, + Doi = {10.1063/1.3246350}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Keywords = {Cations; Electrons; Free Radicals, chemistry; Models, Molecular; Molecular Conformation; Polyenes, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Oct}, + Pages = {144311}, + Pmid = {19831445}, + Title = {Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations.}, + Url = {http://dx.doi.org/10.1063/1.3246350}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3246350}} + +@article{Sta09c, + __Markedentry = {[laurent-a:6]}, + Abstract = {An unrestricted version of the algebraic diagrammatic construction + (ADC) scheme of the polarization propagator in second order perturbation + theory [UADC(2)] is derived via the intermediate state representation. + The accuracy of the extended UADC(2)-x approach is evaluated by comparison + of computed excitation energies of 11 medium-sized radicals with + their corresponding experimental literature values and with excitation + energies computed at equation-of-motion-CCSD (coupled clusters singles + and doubles) level of theory. Overall, our numerical tests show that + UADC(2)-x exhibits an averaged mean deviation in the excitation energies + of only 0.3-0.4 eV compared to experimental gas phase data. It provides + thus an alternative to coupled-cluster based approaches for the calculation + of excited states of medium-sized open-shell molecules.}, + Author = {Starcke, Jan Hendrik and Wormit, Michael and Dreuw, Andreas}, + Date-Added = {2015-02-08 17:11:42 +0000}, + Date-Modified = {2016-10-08 17:33:14 +0000}, + Doi = {10.1063/1.3048877}, + Institution = {Institut f{\"u}r Physikalische und Theoretische Chemie, Johann Wolfgang Goethe-Universit{\"a}t, Max von Laue-Str. 7, 60438 Frankfurt am Main, Germany.}, + Journal = {J. Chem. Phys.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jan}, + Pages = {024104}, + Pmid = {19154016}, + Title = {Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules.}, + Url = {http://dx.doi.org/10.1063/1.3048877}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3048877}} + +@article{Ker09, + Author = {Kerkines, Ioannis S. K. and Petsalakis, Ioannis D. and Theodorakopoulos, Giannoula and Klopper, Wim}, + Date-Added = {2015-02-08 11:53:10 +0000}, + Date-Modified = {2015-02-08 11:53:18 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3271347}, + Eid = 224315, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {-}, + Title = {Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/22/10.1063/1.3271347}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3271347}} + +@article{Grz12, + Author = {Grzybowski, Marek and Glodkowska-Mrowka, Eliza and Stoklosa, Tomasz and Gryko, Daniel T.}, + Date-Added = {2015-02-07 06:16:21 +0000}, + Date-Modified = {2015-06-23 06:44:08 +0000}, + Doi = {10.1021/ol300674v}, + Eprint = {http://dx.doi.org/10.1021/ol300674v}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2670-2673}, + Title = {Bright, Color-Tunable Fluorescent Dyes Based on Ï€-Expanded Diketopyrrolopyrroles}, + Url = {http://dx.doi.org/10.1021/ol300674v}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol300674v}} + +@article{Avl06, + Abstract = {3-(1-Naphthyl)perylene was synthesised by a palladium-catalysed cross-coupling reaction of 3-bromoperylene and 1-naphthaleneboronic acid. Oxidative cyclodehydrogenation of 3-(1-naphthyl)perylene selectively afforded terrylene or its isomer{,} benzo[4{,}5]indeno[1{,}2{,}3-cd]perylene. The yield of terrylene{,} an important fluorophore for single molecular spectroscopy{,} was significantly improved in comparison to literature methods. Benzoindenoperylene has an absorption maximum at 508 nm and shows no fluorescence in contrast to terrylene.}, + Author = {Avlasevich, Yuri and Kohl, Christopher and Mullen, Klaus}, + Date-Added = {2015-02-05 11:56:59 +0000}, + Date-Modified = {2015-02-05 11:57:05 +0000}, + Doi = {10.1039/B516264E}, + Issue = {11}, + Journal = {J. Mater. Chem.}, + Pages = {1053-1057}, + Publisher = {The Royal Society of Chemistry}, + Title = {Facile synthesis of terrylene and its isomer benzoindenoperylene}, + Url = {http://dx.doi.org/10.1039/B516264E}, + Volume = {16}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B516264E}} + +@article{Sha13c, + Abstract = {Zethrene{,} a unique polycyclic aromatic hydrocarbon with formally fixed C-C double bonds{,} is predicted to have interesting properties and potential applications as an optical and electronic material. Here we report a novel synthesis of zethrene with improved yield{,} which presumably involves dinaphtho[10]-annulene as an unstable intermediate. With this convenient access to zethrene{,} we used zethrene as a p-type semiconductor in thin film transistors for the first time. It is found that Diels-Alder addition to the bay region of zethrene leads to new derivatives of benzo[pqr]naphtho[8{,}1{,}2-bcd]perylene{,} which behave as n-type organic semiconductors.}, + Author = {Shan, Liang and Liang, Zhixiong and Xu, Xiaomin and Tang, Qin and Miao, Qian}, + Date-Added = {2015-02-05 11:42:27 +0000}, + Date-Modified = {2015-02-05 11:42:36 +0000}, + Doi = {10.1039/C3SC51158H}, + Issue = {8}, + Journal = {Chem. Sci.}, + Pages = {3294-3297}, + Publisher = {The Royal Society of Chemistry}, + Title = {Revisiting zethrene: synthesis{,} reactivity and semiconductor properties}, + Url = {http://dx.doi.org/10.1039/C3SC51158H}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC51158H}} + +@article{Boe07, + Author = {Boens, No{\"e}l and Qin, Wenwu and Basari{\'c}, Nikola and Hofkens, Johan and Ameloot, Marcel and Pouget, Jacques and Lef{\`e}vre, Jean-Pierre and Valeur, Bernard and Gratton, Enrico and vandeVen, Martin and Silva, Norberto D. and Engelborghs, Yves and Willaert, Katrien and Sillen, Alain and Rumbles, Garry and Phillips, David and Visser, Antonie J. W. G. and van Hoek, Arie and Lakowicz, Joseph R. and Malak, Henryk and Gryczynski, Ignacy and Szabo, Arthur G. and Krajcarski, Don T. and Tamai, Naoto and Miura, Atsushi}, + Date-Added = {2015-02-05 10:09:28 +0000}, + Date-Modified = {2015-06-23 06:43:52 +0000}, + Doi = {10.1021/ac062160k}, + Eprint = {http://dx.doi.org/10.1021/ac062160k}, + Journal = {Anal. Chem.}, + Number = {5}, + Pages = {2137-2149}, + Title = {Fluorescence Lifetime Standards for Time and Frequency Domain Fluorescence Spectroscopy}, + Url = {http://dx.doi.org/10.1021/ac062160k}, + Volume = {79}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ac062160k}} + +@article{Pet09, + Abstract = {Tetracene (Tc) and rubrene (Rub) are two prototype fluorescent molecules. Both molecules exhibit the same 'fluorescent backbone', but due to the additional phenyl groups, the backbone of Rub is twisted, whereas it is planar for Tc. In agreement with earlier investigations, optical spectroscopy of the respective solutions reveals that the S 0 →S 1 transition in Rub is red-shifted with respect to Tc by ~2000 cm --1 and that Rub exhibits a considerably larger Stokes shift. In order to unravel the physical origin of these differences, we have performed a detailed normal coordinate analysis and frequency calculations using density functional theory (DFT) in conjunction with linear response time-dependent DFT (TD-DFT) energy scan calculations. The calculations yield dimensionless normal coordinate displacements of the excited-state origin that were employed for the calculation of the vibrational finestructure of the absorption and fluorescence spectra of Tc and Rub. The purely theoretical displacements were subsequently refined through fitting to the experimental spectra using the time-dependent theory of electronic spectroscopy. The analysis reveals that the ~2000 cm --1 red shift of the 0--0 vibronic band of Rub relative to Tc is mainly caused by the inductive effect of the phenyl substituents that leads to destabilization of the donor molecular orbital (MO) (the highest occupied molecular orbital (HOMO)). The large Stokes shift of 820 cm --1 observed for Rub is found to originate mainly from unresolved vibrational progressions involving low-frequency modes that are characterized by appreciable displacements in the excited state. The analysis shows that the spectra of Rub are strongly subject to temperature induced broadening, whereas for Tc this is much less significant.}, + Author = {T Petrenko and O Krylova and F Neese and M Sokolowski}, + Date-Added = {2015-02-05 09:57:03 +0000}, + Date-Modified = {2015-02-05 09:57:12 +0000}, + Journal = {New. J. Phys.}, + Number = {1}, + Pages = {015001}, + Title = {Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study}, + Url = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}, + Volume = {11}, + Year = {2009}, + Bdsk-Url-1 = {http://stacks.iop.org/1367-2630/11/i=1/a=015001}} + +@article{Gua14, + Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia}, + Date-Added = {2015-02-04 14:34:05 +0000}, + Date-Modified = {2015-02-04 14:34:17 +0000}, + Doi = {10.1021/ct500723s}, + Eprint = {http://dx.doi.org/10.1021/ct500723s}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5528-5537}, + Title = {Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study}, + Url = {http://dx.doi.org/10.1021/ct500723s}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500723s}} + +@article{Cam10, + Author = {Cammi, Roberto and Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2015-02-04 14:33:02 +0000}, + Date-Modified = {2015-02-04 14:35:52 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3456540}, + Eid = 024104, + Journal = {J. Chem. Phys.}, + Pages = {024104}, + Title = {Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Volume = {133}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/133/2/10.1063/1.3456540}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3456540}} + +@article{Fuk11, + Author = {Fukuda, Ryoichi and Ehara, Masahiro and Nakatsuji, Hiroshi and Cammi, Roberto}, + Date-Added = {2015-02-04 14:32:23 +0000}, + Date-Modified = {2015-02-04 14:36:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3562211}, + Eid = 104109, + Journal = {J. Chem. Phys.}, + Pages = {104109}, + Title = {Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster--configuration interaction method in the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/134/10/10.1063/1.3562211}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3562211}} + +@article{Nue96, + Author = {N{\"u}esch, F. and Moser, J. E. and Shklover, V. and Gr{\"a}tzel, M.}, + Date-Added = {2015-02-03 15:27:33 +0000}, + Date-Modified = {2015-02-03 15:27:50 +0000}, + Doi = {10.1021/ja953042+}, + Eprint = {http://dx.doi.org/10.1021/ja953042+}, + Journal = {J. Am. Chem. Soc.}, + Number = {23}, + Pages = {5420--5431}, + Title = {Merocyanine Aggregation in Mesoporous Networks}, + Url = {http://dx.doi.org/10.1021/ja953042+}, + Volume = {118}, + Year = {1996}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja953042+}} + +@article{Pri15, + Author = {Prlj, Antonio and Curchod, Basile F. E. and Fabrizio, Alberto and Floryan, Leonard and Corminboeuf, Cl{\'e}mence}, + Date-Added = {2015-01-29 08:48:48 +0000}, + Date-Modified = {2015-01-29 08:48:57 +0000}, + Doi = {10.1021/jz5022087}, + Eprint = {http://dx.doi.org/10.1021/jz5022087}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {13-21}, + Title = {Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds}, + Url = {http://dx.doi.org/10.1021/jz5022087}, + Volume = {6}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz5022087}} + +@article{Chi14d, + Abstract = {We compare the solvatochromic shifts measured experimentally and obtained theoretically for the emission of several substitued fluorophores (indole{,} benzofurazan{,} naphthalimide...). Our theoretical protocol relies on time-dependent density functional theory and uses several variations of the polarisable continuum model. In particular{,} we compare the merits of the linear-response and the corrected linear response approaches{,} the latter being used for both energetic and structural calculations. It turns out that performing fully-consistent corrected linear response calculations yields the smallest mean signed and absolute errors for the solvatochromic shifts{,} although optimizing the excited-state structures at the linear-response level only induces limited increase of the average deviations. In contrast{,} for auxochromic effects{,} the average errors provided by the two solvation models are very similar.}, + Author = {Chibani, Siwar and Budzak, Simon and Medved{'}, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2015-01-23 13:59:51 +0000}, + Date-Modified = {2015-01-23 13:59:56 +0000}, + Doi = {10.1039/C4CP03919J}, + Issue = {47}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {26024-26029}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full cLR-PCM calculations of the solvatochromic effects on emission energies}, + Url = {http://dx.doi.org/10.1039/C4CP03919J}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03919J}} + +@article{Car14, + Abstract = {Abstract In this work, we present an efficient approximation to compute excitation energies in solution when coupled cluster (CC) methods are combined with a polarizable solvation model. Two formalisms exist to compute excited state energies with polarizable solvation models: state-specific (SS) and linear-response (LR). The former more accurately describes the solute--solvent polarization in the excited state, but is computationally intensive. The \{LR\} formalism is efficient, but lacks proper relaxation effects. An approximate method, called corrected-LR (cLR), was originally formulated in the context of time-dependent density functional theory and the polarizable continuum model of solvation (PCM), and was shown to be able to recover most of the relaxation contributions of the \{SS\} formalism at a cost similar to LR. We have expanded the cLR idea to \{CC\} theory, and introduced an extra approximation that further reduces the computational effort with negligible loss of accuracy. The test cases reported in this contribution clearly show that the cLR-CC-PCM method is able to estimate transition energies in very close agreement with the \{SS\} formalism at a cost that is similar (in fact, slightly smaller) than the \{LR\} formalism. The average SS--LR difference is of the order of 0.10--0.20 eV for nonequilibrium calculations, and 0.30--0.55 eV for equilibrium calculations. The SS--cLR average difference is, on the other hand, 0.01--0.02 eV for nonequilibrium calculations, and 0.05--0.15 eV for equilibrium calculations. Therefore, the cLR approach is a promising alternative for computing excited state energies in solution with computationally intensive \{CC\} methods. }, + Author = {Marco Caricato}, + Date-Added = {2015-01-23 13:08:06 +0000}, + Date-Modified = {2015-01-23 14:59:06 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Solution}, + Pages = {99--105}, + Title = {A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14000565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.02.001}} + +@article{Lun13, + Author = {Lunkenheimer, Bernd and K{\"o}hn, Andreas}, + Date-Added = {2015-01-23 12:58:59 +0000}, + Date-Modified = {2015-01-23 12:59:09 +0000}, + Doi = {10.1021/ct300763v}, + Eprint = {http://dx.doi.org/10.1021/ct300763v}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {977-994}, + Title = {Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)}, + Url = {http://dx.doi.org/10.1021/ct300763v}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300763v}} + +@article{Car12b, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:53:21 +0000}, + Date-Modified = {2015-01-23 12:53:29 +0000}, + Doi = {10.1021/ct300382a}, + Eprint = {http://dx.doi.org/10.1021/ct300382a}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {5081-5091}, + Title = {Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method}, + Url = {http://dx.doi.org/10.1021/ct300382a}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300382a}} + +@article{Car12, + Author = {Caricato, Marco}, + Date-Added = {2015-01-23 12:52:47 +0000}, + Date-Modified = {2015-01-23 12:52:57 +0000}, + Doi = {10.1021/ct3006997}, + Eprint = {http://dx.doi.org/10.1021/ct3006997}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4494-4502}, + Title = {Absorption and Emission Spectra of Solvated Molecules with the EOM--CCSD--PCM Method}, + Url = {http://dx.doi.org/10.1021/ct3006997}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct3006997}} + +@article{Aut07b, + Author = {Autschbach, Jochen}, + Date-Added = {2015-01-22 14:13:54 +0000}, + Date-Modified = {2015-01-22 14:14:12 +0000}, + Doi = {10.1021/ed084p1840}, + Eprint = {http://dx.doi.org/10.1021/ed084p1840}, + Journal = {J. Chem. Educ.}, + Number = {11}, + Pages = {1840}, + Title = {Why the Particle-in-a-Box Model Works Well for Cyanine Dyes but Not for Conjugated Polyenes}, + Url = {http://dx.doi.org/10.1021/ed084p1840}, + Volume = {84}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ed084p1840}} + +@misc{Turbomole, + Date-Added = {2015-01-20 14:25:55 +0000}, + Date-Modified = {2020-01-08 08:42:17 +0100}, + Title = {TURBOMOLE V7.3 2018, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from {\tt http://www.turbomole.com} (accessed 13 June 2016).}} + +@article{Hub14, + Abstract = {Thermodynamic and kinetic aspects of excited state intramolecular proton transfer (ESIPT) are investigated in 11 chromophores harboring an intramolecular N-HN hydrogen bond [pyridyl pyrazole{,} pyridyl pyrrole{,} azaindole{,} pyridyl indole{,} pyrroloquinoline{,} and an analogue of the Blue Fluorescent Protein (BFP) chromophore] with the help of quantum mechanical calculations. For pyridyl pyrazoles{,} simulated spectra are used to help the interpretation of experimental ones and the effects of several substituents are investigated. Then it is shown that Time-Dependent Density Functional Theory fails to satisfactorily describe the energetic aspects of ESIPT for the BFP chromophore analogue. Equation-of-Motion Coupled Cluster theory is thus used to reach accurate insights for this challenging case.}, + Author = {Hubin, Pierre O. and Laurent, Adele D. and Vercauteren, Daniel P. and Jacquemin, Denis}, + Date-Added = {2015-01-20 12:49:29 +0000}, + Date-Modified = {2015-01-20 12:49:32 +0000}, + Doi = {10.1039/C4CP03223C}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {25288-25295}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of ESIPT in a panel of chromophores presenting N-HN intramolecular hydrogen bonds}, + Url = {http://dx.doi.org/10.1039/C4CP03223C}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP03223C}} + +@article{Cha14c, + Abstract = {In this work{,} we illustrate how Time-Dependent Density Functional Theory (TD-DFT){,} that has become an everyday black-box tool for assessing the nature of electronic excited states{,} can be used to reach an accurate and thorough analysis of experimental optical spectra for a series of organic molecules recently proposed as building blocks for organic electronic devices. The results that yield insights regarding band shapes and extinction coefficients are shown to provide more relevant information than that obtained by the popular vertical approximation. Cases with several overlapping vibronic bands are also discussed. For the vast majority of treated molecules (10 out of 11) the agreement between the theoretical and experimental 0-0 energies and band topologies are really excellent{,} paving the way towards more refined theoretical designs of new organic electronic chromophores.}, + Author = {Charaf-Eddin, Azzam and Cauchy, Thomas and Felpin, Francois-Xavier and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:59:19 +0000}, + Date-Modified = {2015-01-20 09:59:22 +0000}, + Doi = {10.1039/C4RA10731D}, + Issue = {98}, + Journal = {RSC Adv.}, + Pages = {55466-55472}, + Publisher = {The Royal Society of Chemistry}, + Title = {Vibronic spectra of organic electronic chromophores}, + Url = {http://dx.doi.org/10.1039/C4RA10731D}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA10731D}} + +@article{Chi15a, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2015-01-20 09:00:10 +0000}, + Date-Modified = {2018-06-14 10:20:36 +0000}, + Doi = {10.1021/jp509700c}, + Eprint = {http://dx.doi.org/10.1021/jp509700c}, + Journal = {J. Phys. Chem. A}, + Pages = {5417--5425}, + Title = {Excited States of Ladder-Type Ï€-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach}, + Url = {http://dx.doi.org/10.1021/jp509700c}, + Volume = {119}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp509700c}} + +@article{Bic12, + Author = {Biczysko, Malgorzata and Bloino, Julien and Brancato, Giuseppe and Cacelli, Ivo and Cappelli, Chiara and Ferretti, Alessandro and Lami, Alessandro and Monti, Susanna and Pedone, Alfonso and Prampolini, Giacomo and Puzzarini, Cristina and Santoro, Fabrizio and Trani, Fabio and Villani, Giovanni}, + Date-Added = {2015-01-19 14:34:12 +0000}, + Date-Modified = {2015-01-19 14:34:12 +0000}, + Doi = {10.1007/s00214-012-1201-3}, + Eid = {1201}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Computational spectroscopy; Integrated approaches; QM/MM/PCM; DFT; Post-Hartree--Fock; CCSD(T); Composite schemes; Hybrid models; Molecular dynamics; Force fields; Time-independent approaches; Time-dependent approaches; Solvent effects; Vertical excitation energies; Electronic spectra; Spectra line-shape; Vibronic transitions; UV--vis; Resonance Raman; Vibrational spectra; IR intensities; Anharmonicity}, + Language = {English}, + Number = {4}, + Publisher = {Springer-Verlag}, + Title = {Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case}, + Url = {http://dx.doi.org/10.1007/s00214-012-1201-3}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-012-1201-3}} + +@article{Bar14b, + Author = {Barnes, Lo{\"\i}c and Abdul-Al, Saleh and Allouche, Abdul-Rahman}, + Date-Added = {2015-01-11 16:07:20 +0000}, + Date-Modified = {2015-01-11 16:07:32 +0000}, + Doi = {10.1021/jp5078032}, + Eprint = {http://dx.doi.org/10.1021/jp5078032}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 25350349}, + Number = {46}, + Pages = {11033--11046}, + Title = {TDDFT Assessment of Functionals for Optical 0--0 Transitions in Small Radicals}, + Url = {http://dx.doi.org/10.1021/jp5078032}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp5078032}} + +@article{Moo14, + Author = {Moore, Barry and Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen and Jacquemin, Denis}, + Date-Added = {2015-01-11 16:00:09 +0000}, + Date-Modified = {2015-01-11 16:00:21 +0000}, + Doi = {10.1021/ct500712w}, + Eprint = {http://dx.doi.org/10.1021/ct500712w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4599-4608}, + Title = {Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals}, + Url = {http://dx.doi.org/10.1021/ct500712w}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500712w}} + +@article{Mic10, + Author = {Michalski, R. and Sikora, A. and Adamus, J. and Marcinek, A.}, + Date-Added = {2015-01-10 16:18:09 +0000}, + Date-Modified = {2015-01-10 16:18:20 +0000}, + Doi = {10.1021/jp9096343}, + Eprint = {http://dx.doi.org/10.1021/jp9096343}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19916511}, + Number = {2}, + Pages = {861--866}, + Title = {Dihalide and Pseudohalide Radical Anions as Oxidizing Agents in Nonaqueous Solvents}, + Url = {http://dx.doi.org/10.1021/jp9096343}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9096343}} + +@article{Sha78, + Author = {Shaw, A. W. and Vosper, A.J.}, + Date-Added = {2015-01-10 12:08:54 +0000}, + Date-Modified = {2015-01-10 12:10:01 +0000}, + Journal = {Dalton Trans.}, + Pages = {961--964}, + Title = {Dinitrogen Trioxide. Part X1.l The Electronic Spectrum of Dinitrogen Trioxide}, + Year = {1972}} + +@article{Nie80b, + Author = {Nielsen, Egon S. and Jorgensen, Poul and Oddershede, Jens}, + Date-Added = {2015-01-08 10:21:17 +0000}, + Date-Modified = {2018-03-21 10:11:01 +0000}, + Doi = {http://dx.doi.org/10.1063/1.440119}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {6238--6246}, + Title = {Transition Moments and Dynamic Polarizabilities in a Second Order Polarization Propagator Approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Volume = {73}, + Year = {1980}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/73/12/10.1063/1.440119}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.440119}} + +@article{Sha15, + Author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\'s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and DiStasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas-C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`e}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"u}ck, David and Su, Yu-Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi-Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and Aspuru-Guzik, Al{\'a}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng-Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao-Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and Van Voorhis, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and Head-Gordon, Martin}, + Date-Added = {2015-01-08 10:18:14 +0000}, + Date-Modified = {2016-05-27 07:32:53 +0000}, + Doi = {10.1080/00268976.2014.952696}, + Eprint = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Journal = {Mol. Phys.}, + Pages = {184-215}, + Title = {Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package}, + Url = {http://dx.doi.org/10.1080/00268976.2014.952696}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.952696}} + +@article{Kry13, + Author = {Krylov, Anna I. and Gill, Peter M.W.}, + Date-Added = {2015-01-08 10:17:15 +0000}, + Date-Modified = {2020-03-09 13:13:23 +0100}, + Doi = {10.1002/wcms.1122}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {317--326}, + Publisher = {John Wiley & Sons, Inc.}, + Title = {Q-Chem: an Engine for Innovation}, + Url = {http://dx.doi.org/10.1002/wcms.1122}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1122}} + +@article{Maj14, + Author = {Majumdar, P. and Yuan, X. and Li, S. and Le Guennic, B. and Ma, J. and Zhang, C. and Jacquemin, D. and Zhao, J.}, + Comment = {P}, + Date-Added = {2014-12-11 17:13:09 +0000}, + Date-Modified = {2014-12-11 17:13:13 +0000}, + Doi = {10.1039/C4TB00284A}, + File = {:Users/boris/bibliography/leguennic/leguennic_2014h.pdf:PDF}, + Journal = {J. Mater. Chem. B}, + Keywords = {Iridium, Bodipy, NIR, Luminescence}, + Owner = {bleguenn}, + Pages = {2838-2854}, + Timestamp = {2014.02.20}, + Title = {Cyclometalated Ir(III) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials}, + Volume = {2}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4TB00284A}} + +@article{Wur08, + Author = {W\"urthner, F. and Archetti, G. and Schmidt, R. and Kuball, H.-G.}, + Date-Added = {2014-12-10 07:28:05 +0000}, + Date-Modified = {2014-12-10 07:28:14 +0000}, + Doi = {10.1002/anie.200800279}, + File = {:Users/boris/bibliography/cyanine/wurthner_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {4529-4532}, + Timestamp = {2014.12.09}, + Title = {Solvent Effect on Color, Band Shape, and Charge-Density Distribution for Merocyanine Dyes Close to the Cyanine Limit}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800279}} + +@article{Dah71, + Author = {D\"ahne, S. and Radeglia, R.}, + Date-Added = {2014-12-10 07:27:13 +0000}, + Date-Modified = {2014-12-10 07:27:28 +0000}, + File = {:Users/boris/bibliography/cyanine/dahne_1971a.pdf:PDF}, + Journal = {Tetrahedron}, + Keywords = {Cyanine, Polymethine}, + Owner = {bleguenn}, + Pages = {3673-3693}, + Timestamp = {2014.12.09}, + Title = {Revision der Lewis-Calvin-Regel zur Charakterisierung Vinyloger Polyen- und Polymethin{\"a}hnlicher Verbindungen}, + Volume = {27}, + Year = {1971}} + +@article{Ter10, + Author = {Terenziani, Francesca and Przhonska, Olga V. and Webster, Scott and Padilha, Lazaro A. and Slominsky, Yuriy L. and Davydenko, Iryna G. and Gerasov, Andriy O. and Kovtun, Yuriy P. and Shandura, Mykola P. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W. and Painelli, Anna}, + Date-Added = {2014-12-05 10:50:49 +0000}, + Date-Modified = {2014-12-05 10:50:58 +0000}, + Doi = {10.1021/jz100430x}, + Eprint = {http://dx.doi.org/10.1021/jz100430x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {12}, + Pages = {1800-1804}, + Title = {Essential-State Model for Polymethine Dyes: Symmetry Breaking and Optical Spectra}, + Url = {http://dx.doi.org/10.1021/jz100430x}, + Volume = {1}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz100430x}} + +@article{Hu13b, + Abstract = {Polymethine dyes (PDs) with absorption bands in the near-infrared region undergo symmetry breaking in polar solvents. To investigate how symmetry breaking affects nonlinear optical responses of PDs{,} an extensive and challenging experimental characterization of a cationic 2-azaazulene polymethine dye{,} including linear absorption{,} fluorescence{,} two-photon absorption and excited-state absorption{,} has been performed in two solvents with different polarity. Based on this extensive set of experimental data{,} a three-electronic-state model{,} accounting for the coupling of electronic degrees of freedom to molecular vibrations and polar solvation{,} has been reliably parameterized and validated for this dye{,} fully rationalizing optical spectra in terms of spectral position{,} intensities and bandshapes. In low-polarity solvents where the dye is mainly in its symmetric form{,} a nominally forbidden two-photon absorption band is observed{,} due to a vibronic activation mechanism. Inhomogeneous broadening plays a major role in polar solvents: absorption spectra represent the weighted sum of contributions from states with a variable amount of symmetry breaking{,} leading to a complex evolution of linear and nonlinear optical spectra with solvent polarity. In more polar solvents{,} the dominant role of the asymmetric form leads to the activation of two-photon absorption as a result of the symmetry lowering. The subtle interplay between the two mechanisms for two-photon absorption activation{,} vibronic coupling and polar solvation{,} can be fully accounted for within the proposed microscopic model allowing a detailed interpretation of the optical spectra of PDs.}, + Author = {Hu, Honghua and Przhonska, Olga V. and Terenziani, Francesca and Painelli, Anna and Fishman, Dmitry and Ensley, Trenton R. and Reichert, Matthew and Webster, Scott and Bricks, Julia L. and Kachkovski, Alexey D. and Hagan, David J. and Van Stryland, Eric W.}, + Date-Added = {2014-12-05 10:41:58 +0000}, + Date-Modified = {2014-12-05 10:42:09 +0000}, + Doi = {10.1039/C3CP50811K}, + Issue = {20}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7666-7678}, + Publisher = {The Royal Society of Chemistry}, + Title = {Two-photon absorption spectra of a near-infrared 2-azaazulene polymethine dye: solvation and ground-state symmetry breaking}, + Url = {http://dx.doi.org/10.1039/C3CP50811K}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50811K}} + +@article{Tol97, + Author = {Tolbert, Laren M. and Zhao, Xiaodong}, + Date-Added = {2014-12-05 10:40:57 +0000}, + Date-Modified = {2014-12-05 10:41:05 +0000}, + Doi = {10.1021/ja9626953}, + Eprint = {http://dx.doi.org/10.1021/ja9626953}, + Journal = {J. Am. Chem. Soc.}, + Number = {14}, + Pages = {3253-3258}, + Title = {Beyond the Cyanine Limit:  Peierls Distortion and Symmetry Collapse in a Polymethine Dye}, + Url = {http://dx.doi.org/10.1021/ja9626953}, + Volume = {119}, + Year = {1997}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja9626953}} + +@article{Hu13, + Author = {Hu, Chong and Sun, Wen and Cao, Jianfang and Gao, Pan and Wang, Jingyun and Fan, Jiangli and Song, Fengling and Sun, Shiguo and Peng, Xiaojun}, + Date-Added = {2014-12-05 10:40:03 +0000}, + Date-Modified = {2014-12-10 07:41:50 +0000}, + Doi = {10.1021/ol401838p}, + Eprint = {http://dx.doi.org/10.1021/ol401838p}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {4022-4025}, + Title = {A Ratiometric Near-Infrared Fluorescent Probe for Hydrazine and Its in Vivo Applications}, + Url = {http://dx.doi.org/10.1021/ol401838p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol401838p}} + +@article{Wan13d, + Abstract = {We describe the design and synthesis of a cyanine-based near-infrared ratiometric fluorescent probe{,} HS-Cy{,} for H2S detection{,} which features rapid response{,} high sensitivity{,} and mitochondria targeting. After a rapid quenching at 780 nm by initial nucleophilic addition on the aldehyde group{,} HS-Cy experienced a polymethine [small pi]-electron conjugation modulation triggered by a second nucleophilic addition on the ester{,} releasing the cyanine fluorophore which underwent tautomerism from enol form to ketone form. Therefore{,} gradual emergence of a new peak at 625 nm was observed{,} constructing a ratiometric signal for H2S with a detection limit of 5.0-10 nM{,} which is the most sensitive among the reported H2S-sensing fluorescent probes. HS-Cy was proven to selectively locate into mitochondria with faster trapping kinetics towards H2S. Based on this{,} the endogenously generated H2S in human A549 cells was ratiometrically detected and imaged by HS-Cy.}, + Author = {Wang, Xu and Sun, Juan and Zhang, Weihong and Ma, Xiaoxu and Lv, Jianzheng and Tang, Bo}, + Date-Added = {2014-12-05 10:38:51 +0000}, + Date-Modified = {2014-12-05 10:39:08 +0000}, + Doi = {10.1039/C3SC50369K}, + Issue = {6}, + Journal = {Chem. Sci.}, + Pages = {2551-2556}, + Publisher = {The Royal Society of Chemistry}, + Title = {A near-infrared ratiometric fluorescent probe for rapid and highly sensitive imaging of endogenous hydrogen sulfide in living cells}, + Url = {http://dx.doi.org/10.1039/C3SC50369K}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC50369K}} + +@article{Bel12b, + Abstract = {Spectroscopic properties{,} two-photon absorption (TPA) and excited state absorption (ESA){,} of two organic cyanine dyes and of a ruthenium based organometallic cyanine are compared in order to rationalize their similar ns-optical power limiting (OPL) efficiency in the telecommunication wavelength range. The TPA contribution to the ns-OPL behavior is higher for both organic cyanines{,} while the main process is a TPA-induced ESA in the case of the organometallic system{,} in which the ruthenium induces a broadening of the NIR-ESA band and resulting in a strong spectral overlap between TPA and ESA spectra.}, + Author = {Bellier, Quentin and Makarov, Nikolay S. and Bouit, Pierre-Antoine and Rigaut, Stephane and Kamada, Kenji and Feneyrou, Patrick and Berginc, Gerard and Maury, Olivier and Perry, Joseph W. and Andraud, Chantal}, + Date-Added = {2014-12-05 10:37:44 +0000}, + Date-Modified = {2014-12-05 10:37:49 +0000}, + Doi = {10.1039/C2CP40779E}, + Issue = {44}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15299-15307}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths}, + Url = {http://dx.doi.org/10.1039/C2CP40779E}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP40779E}} + +@article{Hal10, + Abstract = {All-optical switching applications require materials with large third-order nonlinearities and low nonlinear optical losses. We present a design approach that involves enhancing the real part of the third-order polarizability (γ) of cyanine-like molecules through incorporation of polarizable chalcogen atoms into terminal groups, while controlling the molecular length to obtain favorable one- and two-photon absorption resonances that lead to suitably low optical loss and appreciable dispersion enhancement of the real part of γ. We implemented this strategy in a soluble bis(selenopyrylium) heptamethine dye that exhibits a real part of γ that is exceptionally large throughout the wavelength range used for telecommunications, and an imaginary part of γ, a measure of nonlinear loss, that is smaller by two orders of magnitude. This combination is critical in enabling low-power, high-contrast optical switching.}, + Author = {Hales, Joel M. and Matichak, Jonathan and Barlow, Stephen and Ohira, Shino and Yesudas, Kada and Br{\'e}das, Jean-Luc and Perry, Joseph W. and Marder, Seth R.}, + Date-Added = {2014-12-05 10:37:09 +0000}, + Date-Modified = {2014-12-05 10:37:12 +0000}, + Doi = {10.1126/science.1185117}, + Eprint = {http://www.sciencemag.org/content/327/5972/1485.full.pdf}, + Journal = {Science}, + Number = {5972}, + Pages = {1485-1488}, + Title = {Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit}, + Url = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Volume = {327}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencemag.org/content/327/5972/1485.abstract}, + Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1185117}} + +@article{qchem2006, + Author = {Y. Shao and L. Fusti-Molnar and Y. Jung and J. Kussmann and C. Ochsenfeld and S. Brown and A. T. B. Gilbert and L. V. Slipchenko and S. V. Levchenko and D. P. O'Neill and R. A. Distasio Jr and R. C. Lochan and T. Wang and G.J.O. Beran and N.A. Besley and J.M. Herbert and C.Y. Lin and T. {Van Voorhis} and S.H. Chien and A. Sodt and R.P. Steele and V.A. Rassolov and P. Maslen and P.P. Korambath and R.D. Adamson and B. Austin and J. Baker and E.F.C. Bird and H. Daschel and R.J. Doerksen and A. Dreuw and B.D. Dunietz and A.D. Dutoi and T.R. Furlani and S.R. Gwaltney and A. Heyden and S. Hirata and C.-P. Hsu and G.S. Kedziora and R.Z. Khalliulin and P. Klunziger and A.M. Lee and W.Z. Liang and I. Lotan and N. Nair and B. Peters and E.I. Proynov and P.A. Pieniazek and Y.M. Rhee and J. Ritchie and E. Rosta and C.D. Sherrill and A.C. Simmonett and J.E. Subotnik and H.L. {Woodcock III} and W. Zhang and A.T. Bell and A.K. Chakraborty and D.M. Chipman and F.J. Keil and A. Warshel and W.J. Hehre and H.F. {Schaefer III} and J. Kong and A.I. Krylov and P.M.W. Gill and M. Head-Gordon}, + Date-Added = {2014-11-25 13:36:05 +0000}, + Date-Modified = {2014-11-25 13:36:05 +0000}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {chibani-s}, + Pages = {3172-3191}, + Timestamp = {2014.06.24}, + Title = {Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package}, + Volume = {8}, + Year = {2006}} + +@article{Li14b, + Author = {Li, Hao and Nieman, Reed and Aquino, Ad{\'e}lia J. A. and Lischka, Hans and Tretiak, Sergei}, + Date-Added = {2014-11-25 13:14:20 +0000}, + Date-Modified = {2014-11-25 13:14:37 +0000}, + Doi = {10.1021/ct500072f}, + Eprint = {http://dx.doi.org/10.1021/ct500072f}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3280-3289}, + Title = {Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes}, + Url = {http://dx.doi.org/10.1021/ct500072f}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500072f}} + +@article{Dae14, + Abstract = {Abstract The excited-state dynamics simulations of 2-(2′-hydroxyphenyl)benzoxazole (HBO) and hydrated \{HBO\} were performed on their lowest energy structures using RI-ADC(2)/SVP-SV(P). For free HBO, only syn-HBO can undergo tautomerization in the excited state. For HBO(H2O), two different pathways (A) the excited-state intramolecular proton transfer (PT) and (B) the excited-state intermolecular \{PT\} through hydrogen-bonded network occur. \{PT\} time of free \{HBO\} is ultrafast at 28 fs, whereas, the \{PT\} time of HBO(H2O) takes longer with time range of 43--193 fs depending on the initial structure. The slow \{PT\} process of HBO(H2O) is caused by competition between formations of intra- and intermolecular hydrogen bonds. }, + Author = {Rathawat Daengngern and Nawee Kungwan}, + Date-Added = {2014-11-25 13:14:03 +0000}, + Date-Modified = {2015-12-04 13:29:40 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {147--154}, + Title = {Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Volume = {609}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261414005466}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2014.06.041}} + +@article{Chr95, + Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. }, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2014-11-25 13:04:51 +0000}, + Date-Modified = {2017-01-18 03:07:25 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {409--418}, + Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Volume = {243}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + +@article{Hat00, + Author = {H\"attig, C. and Weigend, F.}, + Date-Added = {2014-11-25 12:58:59 +0000}, + Date-Modified = {2017-04-26 13:09:53 +0000}, + Journal = Jcp, + Pages = {5154--5161}, + Title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation}, + Volume = 113, + Year = 2000} + +@article{Kra13, + Author = {Krauter, Caroline M. and Pernpointner, Markus and Dreuw, Andreas}, + Date-Added = {2014-11-24 15:23:39 +0000}, + Date-Modified = {2019-05-08 07:24:50 +0200}, + Doi = {http://dx.doi.org/10.1063/1.4776675}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044107}, + Title = {Application of the Scaled-Opposite-Spin Approximation to Algebraic Diagrammatic Construction Schemes of Second Order}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4776675}} + +@article{Rhe07, + Abstract = { Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state analogues of ground state scaled second-order M{\o}ller--Plesset (MP2) methods. The first approach employs two parameters to scale the two spin components of the direct term of CIS(D), starting from the two-parameter spin-component scaled (SCS) MP2 ground state, and is termed SCS--CIS(D). An efficient resolution-of-the-identity (RI) implementation of this approach is described. The second approach employs a single parameter to scale only the opposite-spin direct term of CIS(D), starting from the one-parameter scaled opposite-spin (SOS) MP2 ground state, and is called SOS--CIS(D). By utilizing auxiliary basis expansions and a Laplace transform, a fourth-order algorithm for SOS--CIS(D) is described and implemented. The parameters that describe SCS--CIS(D) and SOS--CIS(D) are optimized based on a training set that includes valence excitations of various organic molecules and Rydberg transitions of water and ammonia, and they significantly improve upon CIS(D) itself. The accuracy of the two methods is found to be comparable. This arises from a strong correlation between the same-spin and the opposite-spin portions of the excitation energy terms. The methods are successfully applied to the zincbacteriochlorin--bacteriochlorin charge-transfer transition, for which time-dependent density functional theory, with presently available exchange-correlation functionals, is known to fail. The methods are also successfully applied to describe various electronic transitions outside of the training set. The efficiency of the SOS--CIS(D) and the auxiliary basis implementation of CIS(D) and SCS--CIS(D) are confirmed with a series of timing tests. }, + Author = {Rhee, Young Min and Head-Gordon, Martin}, + Date-Added = {2014-11-24 15:19:48 +0000}, + Date-Modified = {2016-05-27 07:33:20 +0000}, + Doi = {10.1021/jp068409j}, + Eprint = {http://dx.doi.org/10.1021/jp068409j}, + Journal = {J. Phys. Chem. A}, + Pages = {5314-5326}, + Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods}, + Url = {http://dx.doi.org/10.1021/jp068409j}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}} + +@article{Hea99, + Author = {Head-Gordon, Martin and Oumi, Manabu and Maurice, David}, + Date-Added = {2014-11-24 15:17:13 +0000}, + Date-Modified = {2018-04-14 11:13:37 +0000}, + Doi = {10.1080/00268979909482996}, + Eprint = {http://dx.doi.org/10.1080/00268979909482996}, + Journal = {Mol. Phys.}, + Number = {4}, + Pages = {593-602}, + Title = {Quasidegenerate Second-Order Perturbation Corrections to Single-Excitation Configuration Interaction}, + Url = {http://dx.doi.org/10.1080/00268979909482996}, + Volume = {96}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268979909482996}} + +@article{Fil14, + Author = {Filatov, Michael and Huix-Rotllant, Miquel}, + Date-Added = {2014-11-10 17:47:15 +0000}, + Date-Modified = {2014-11-10 18:05:39 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4887087}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {024112}, + Title = {Assessment of Density Functional Theory Based $\Delta$SCF and Linear Response Methods for Longest Wavelength Excited States of Extended $\Pi$-Conjugated Molecular Systems}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/141/2/10.1063/1.4887087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4887087}} + +@article{Bou14c, + Author = {Boulanger, Paul and Chibani, Siwar and Le Guennic, Boris and Duchemin, Ivan and Blase, Xavier and Jacquemin, Denis}, + Date-Added = {2014-11-07 14:43:37 +0000}, + Date-Modified = {2014-11-07 14:43:53 +0000}, + Doi = {10.1021/ct500552e}, + Eprint = {http://dx.doi.org/10.1021/ct500552e}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4548-4556}, + Title = {Combining the Bethe--Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples}, + Url = {http://dx.doi.org/10.1021/ct500552e}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500552e}} + +@article{Cha14b, + Abstract = {We have investigated with first principle approaches the optical signatures of derivatives combining a BODIPY core and cyanine-like side chains. More precisely{,} we computed the 0-0 energies with a Time-Dependent Density Functional Theory (TD-DFT) procedure systematically including both vibrational and continuum solvent effects. However{,} despite its refinement{,} this protocol yields large deviations compared to experimental references. For this reason{,} we turned towards a mixed protocol where the potential energy surfaces of both the ground and the first electronically excited states are evaluated with TD-DFT whereas the vertical transition energies (both absorption and emission) are determined with the CIS(D)/SOS-CIS(D) approaches{,} that include a perturbative correction for the double excitations. The pros and cons of such a mixed method are discussed in the framework of these challenging dyes.}, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-11-07 09:41:50 +0000}, + Date-Modified = {2014-11-07 09:42:52 +0000}, + Doi = {10.1039/C4RA09494H}, + Issue = {90}, + Journal = {RSC Adv.}, + Pages = {49449-49456}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited-States of BODIPY-Cyanines: Ultimate TD-DFT Challenges?}, + Url = {http://dx.doi.org/10.1039/C4RA09494H}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4RA09494H}} + +@article{Val14, + Abstract = {Abstract The electronic excited states of \{BF2\} dipyrromethene (2BrDPM, DPMI, DPMII, \{PM567\} and 4PhDPM) complexes were investigated using the extended multi-configuration quasi-degenerate at the second order of perturbation theory (XMCQDPT2) and the second-order approximate coupled-cluster (CC2) methods. The excitation energies calculated by \{CC2\} are significantly overestimated by 0.42--0.59 eV because of the substantial contributions of double excitation levels to excited states (>10%). However, the calculated \{XMCQDPT2\} excitation energies agree well with experimental ones within the accuracy 0.11--0.20 eV. The very low lasing efficiency (7.8--8.4%) of 4PhDPM compound was explained by the T1 â†’ T4 and T1 â†’ T5 reabsorptions at \{XMCQDPT2\} level of theory. The molecular photonics of pyrromethenes are studied using a combination of the first-principle and semi-empirical calculations. The main mechanism for the deactivation of the energy of the first singlet excited electronic state is the radiative electronic transition for DPMI, DPMII, \{PM567\} and 4PhDPM compounds. Also, the main mechanism for the quenching of fluorescence in considered complexes (except \{DPMII\} compound) is the internal conversion. The processes of the internal conversion and intersystem crossing compete with each other in \{DPMII\} compound. The measured and calculated fluorescence quantum yields agree well for all considered molecules. }, + Author = {R.R. Valiev and A.N. Sinelnikov and Y.V. Aksenova and R.T. Kuznetsova and M.B. Berezin and A.S. Semeikin and V.N. Cherepanov}, + Date-Added = {2014-11-06 09:05:45 +0000}, + Date-Modified = {2019-07-15 14:10:49 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.042}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {Quantum yields}, + Number = {0}, + Pages = {323 - 329}, + Title = {The Computational and Experimental Investigations of Photophysical and Spectroscopic Properties of BF2 Dipyrromethene Complexes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Volume = {117}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009165}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.042}} + +@misc{zzz-clr-6, + Date-Added = {2014-09-25 09:03:58 +0000}, + Date-Modified = {2014-09-25 09:03:58 +0000}, + Note = {Note that for the 5-Br-{\bfseries I}, the LR-PCM-TD-PBE0 frequency calculations returns a weak imaginary frequency for the planar ($C_s$) structure. As i) the gas phase calculations yield a proper $C_s$ minimum; ii) LR-PCM-TD-DFT geometry optimisations starting with a twisted ($C_1$) structure failed to converged (spurious excited-states), we have sticked to the $C_s$ structure for that compound.}} + +@misc{zzz-clr-5, + Date-Added = {2014-09-24 16:30:44 +0000}, + Date-Modified = {2014-09-24 16:30:44 +0000}, + Note = {We use the usual transition energies//geometry notation throughout.}} + +@article{Alb14, + Author = {Alberto, Marta E. and De Simone, Bruna C. and Mazzone, Gloria and Quartarolo, Angelo D. and Russo, Nino}, + Date-Added = {2014-09-24 14:23:57 +0000}, + Date-Modified = {2016-12-08 10:07:34 +0000}, + Doi = {10.1021/ct500426h}, + Eprint = {http://dx.doi.org/10.1021/ct500426h}, + Journal = {J. Chem. Theory Comput.}, + Number = {9}, + Pages = {4006-4013}, + Title = {Theoretical Determination of Electronic Spectra and Intersystem Spin--Orbit Coupling: The Case of Isoindole-BODIPY Dyes}, + Url = {http://dx.doi.org/10.1021/ct500426h}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500426h}} + +@article{Nak14, + Author = {Nakanishi, Kentaro and Sasamori, Takahiro and Kuramochi, Kouji and Tokitoh, Norihiro and Kawabata, Takeo and Tsubaki, Kazunori}, + Date-Added = {2014-09-11 13:26:13 +0000}, + Date-Modified = {2015-03-10 16:28:16 +0000}, + Doi = {10.1021/jo500085a}, + Eprint = {http://dx.doi.org/10.1021/jo500085a}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2625-2631}, + Title = {Synthesis and Properties of Butterfly-Shaped Expanded Naphthofuran Derivatives}, + Url = {http://dx.doi.org/10.1021/jo500085a}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo500085a}} + +@article{Roy14, + Abstract = {The design{,} synthesis and fluoride sensing ability of a 7-nitro-2{,}1{,}3-benzoxadiazole (NBD) based chemodosimeter is reported. Theoretical calculations were used to design a more applicable off-on response{,} by choosing NBD as the accurate fluorophore. Reaction of the NBD-probe with 300 equivalents of tetrabutyl ammonium fluoride (TBAF) exhibited a response time of 80 minutes and the reaction was selective to F- and sensing of the ion was marked by a 110-fold enhancement of green fluorescence. The off-on fluorescence characteristics of the probe enabled its application in live-cell imaging of intracellular F- ions.}, + Author = {Roy, Arundhati and Datar, Avdhoot and Kand, Dnyaneshwar and Saha, Tanmoy and Talukdar, Pinaki}, + Date-Added = {2014-09-11 12:59:25 +0000}, + Date-Modified = {2014-09-11 12:59:30 +0000}, + Doi = {10.1039/C3OB41886C}, + Issue = {13}, + Journal = {Org. Biomol. Chem.}, + Pages = {2143-2149}, + Publisher = {The Royal Society of Chemistry}, + Title = {A fluorescent off-on NBD-probe for F- sensing: theoretical validation and experimental studies}, + Url = {http://dx.doi.org/10.1039/C3OB41886C}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41886C}} + +@article{Gor14, + Abstract = {The validity of the chromane helicity rule correlating the sense of twist within the dihydropyran ring with the CD sign of the 1Lb band observed at ca. 290 nm in their electronic circular dichroism (ECD) spectra is examined using a set of natural (S)-trolox derivatives. To investigate both the scope and the limitations of the rule a combination of ECD spectroscopy{,} especially the temperature dependence of the ECD spectra{,} single crystal X-ray diffraction analyses{,} and density functional theory (DFT) calculations was used. A thorough conformational analysis supported by the X-ray data led to the identification of predominant conformers. Then{,} a comparison of the experimental ECD spectra with the spectra simulated by TDDFT calculations allowed for a reasonable interpretation of the accumulated data. The results clearly indicated that to avoid the possibility of erroneous conclusions the chromane helicity rule should be used with great caution. This is likely related to the conformational flexibility of tested compounds by which conformers of different helicities can be produced. Therefore{,} based on the results presented here{,} it is strongly recommended that the conclusions derived from analysis of experimental data are supported with the appropriate theoretical computations.}, + Author = {Gorecki, Marcin and Suszczynska, Agata and Woznica, Magdalena and Baj, Aneta and Wolniak, Michal and Cyranski, Michal K. and Witkowski, Stanislaw and Frelek, Jadwiga}, + Date-Added = {2014-09-11 12:58:56 +0000}, + Date-Modified = {2014-09-11 12:59:04 +0000}, + Doi = {10.1039/C3OB42376J}, + Issue = {14}, + Journal = {Org. Biomol. Chem.}, + Pages = {2235-2254}, + Publisher = {The Royal Society of Chemistry}, + Title = {Chromane helicity rule - scope and challenges based on an ECD study of various trolox derivatives}, + Url = {http://dx.doi.org/10.1039/C3OB42376J}, + Volume = {12}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB42376J}} + +@article{Lon13, + Abstract = {In this work{,} compound 1 has been rationally designed and synthesized as a new fluorescent probe for biological thiols. Notably{,} probe 1 has almost no background fluorescence ([capital Phi]f < 0.0001) in aqueous solutions; however{,} it exhibited fluorescence turn-on response to thiols with high sensitivity (a 246-fold fluorescence enhancement and a low detection limit of 0.22 [small mu ]M for Cys). Moreover{,} probe 1 showed excellent thiol specificity over other biologically relevant species. The kinetic studies indicated that the probe responded to thiols rapidly{,} and the pseudo-first-order rate constants of probe 1 reaction with Cys{,} Hcy{,} and GSH were determined to be 1.85842{,} 0.67656{,} and 0.51519 min-1{,} respectively. A possible detection mechanism was proposed to involve the Michael addition of the thiol to the [small alpha]{,}[small beta]-unsaturated ketone{,} followed by a cleavage of the hemiketal group{,} thereby leading to the formation of a fluorescent 7-hydroxyl coumarin derivative. Furthermore{,} the optical responses of probe 1 to thiols were studied by TD-DFT calculations. Finally{,} probe 1 has been successfully applied to the detection of biological thiols in human blood serum. And the intracellular imaging applications established that probe 1 can be used to detect different concentrations of intracellular thiols in living cells.}, + Author = {Long, Lingliang and Zhou, Liping and Wang, Lin and Meng, Suci and Gong, Aihua and Du, Fengyi and Zhang, Chi}, + Date-Added = {2014-09-11 12:58:39 +0000}, + Date-Modified = {2014-09-11 12:58:43 +0000}, + Doi = {10.1039/C3OB41741G}, + Issue = {47}, + Journal = {Org. Biomol. Chem.}, + Pages = {8214-8220}, + Publisher = {The Royal Society of Chemistry}, + Title = {A coumarin-based fluorescent probe for biological thiols and its application for living cell imaging}, + Url = {http://dx.doi.org/10.1039/C3OB41741G}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB41741G}} + +@article{Jon13, + Abstract = {A synthetic{,} structural and theoretical investigation into the solid-state{,} solution and gas phase structure(s) of six 2-acylmethyl-4{,}4-dimethyl-2-oxazolines is reported. Four of these materials{,} viz. [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]benzenemethanol (3a){,} [small alpha]-[(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)methylene]-(4-nitrobenzene)methanol (3b){,} 1-(4{,}5-dihydro-4{,}4-dimethyl-2-oxazolyl)-3{,}3-dimethyl-1-buten-2-ol (3d) and (E)-1-phenyl-2-((3aR)-3{,}3a{,}8{,}8a-tetrahydro-2H-indeno[1{,}2-d]oxazol-2-ylidene)ethanone (3f) have been characterised in the solid-state by single crystal X-ray diffraction studies. These data represent the first solid-state structural studies of this class of compounds and details the first synthesis and full characterisation of chiral derivative 3f. All four of these materials are shown to exist in the solid phase in the enamine tautomeric form (e.g.{,} 3a is best described as 2-[4{,}4-dimethyl-2-oxazolidinylidene]-1-phenylethanone) and it is suggested (NMR{,} IR) that this isomeric form is likely also retained in solution (e.g.{,} CDCl3) as the more stable isomer. An investigation of the relative gas phase stabilities of the three possible (i.e.{,} the (Z)-enol{,} keto and enamine) isomers of all five compounds by DFT at the B3LYP/6-311G(d) level of theory confirms the latter as the most stable form. The energy differences between the enamine and keto tautomers have been calculated to be the lowest for derivative 3d. These results are compared and contrasted with the previously reported NMR studies of such compounds which have identified the keto form as being a minor (albeit solution) tautomer. Equilibrium solution tautomer distributions for 3d are found to be solvent dependent. The protonated form of 3a{,} isolated as the HSO4- salt (i.e.4a){,} has been further characterised in the solid state by single crystal X-ray diffraction. These data represent the first example of a protonated oxazoline to be structurally elucidated and confirms that upon protonation{,} the keto (oxazoline) tautomer is the energetically favoured form in the solid-state. This observation is further supported by DFT studies for the gas phase protonated forms of such materials. Further DFT (B3LYP/6-311G(d)) calculations employing the SM8 or SMD solvation models were then applied to address the observed solution isomeric distribution for 3d; these results corroborate the gas phase theoretical treatment and also yield values that predict the higher solution stability of the enamine form as observed{,} although they fail to account for the existence of the keto form as a minor solution state tautomer. To access the availability of an enol-form{,} via hypothetical de-protonation to the enolate{,} compound 3a was treated with hydrated Cu(NO3)2 in EtOH solution. The resulting isolated green-coloured product (5){,} the first metal derivative of this entire class of ligands{,} is best described (IR{,} X-ray diffraction) as a coordinated enolate complex{,} i.e.{,} Cu(3a-H)2. Complex 5 crystallizes in the P21/c space group with four molecules in the unit cell. The coordination geometry around the formal Cu2+ metal centre is determined to be highly distorted square planar in nature ([small tau]4 = 0.442). TD-DFT is used to give a reasonable explanation for the intensity of the absorbance band observed in the visible region for solutions of 5. These latter experiments strongly suggest that the title class of compounds may have considerable potential as ligands in coordination chemistry and/or metal-mediated catalysis.}, + Author = {Jones, Roderick C. and Herasymchuk, Khrystyna and Mahdi, Tayseer and Petrov, Anna and Resanovic, Sanja and Vaughan, Douglas G. and Lough, Alan J. and Quail, J. Wilson and Koivisto, Bryan D. and Wylie, R. Stephen and Gossage, Robert A.}, + Date-Added = {2014-09-11 12:58:13 +0000}, + Date-Modified = {2014-09-11 12:58:17 +0000}, + Doi = {10.1039/C3OB25867J}, + Issue = {21}, + Journal = {Org. Biomol. Chem.}, + Pages = {3484-3493}, + Publisher = {The Royal Society of Chemistry}, + Title = {Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic{,} spectroscopic{,} crystallographic and theoretical treatment}, + Url = {http://dx.doi.org/10.1039/C3OB25867J}, + Volume = {11}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3OB25867J}} + +@misc{zzz-ot-3, + Date-Added = {2014-09-04 07:52:29 +0000}, + Date-Modified = {2014-09-04 07:52:29 +0000}, + Note = {For fluorescence, Santoro and coworkers reported that the accuracy of the intensities in the stick spectrum to be more sensitive to the accuracy ($\nu^3$ dependency) than their absorption counterpart, \cite{San07a,San07b,San08b} which in turn could affect after convolution the positions of the bands.}} + +@article{Chi14c, + Author = {Chibani, Siwar and Laurent, Ad{\`e}le D. and Le Guennic, Boris and Jacquemin, D.}, + Date-Added = {2014-08-28 08:21:14 +0000}, + Date-Modified = {2014-11-07 09:20:52 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4574--4582}, + Title = {Improving the Accuracy of Excited State Simulations of BODIPY and aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach}, + Volume = {10}, + Year = {2014}} + +@article{Ing05, + Author = {Ingrosso, Francesca and Ladanyi, Branka M. and Mennucci, Benedetta and Elola, M. Dolores and Tomasi, Jacopo}, + Date-Added = {2014-08-21 06:50:19 +0000}, + Date-Modified = {2014-08-21 06:50:28 +0000}, + Doi = {10.1021/jp0456032}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0456032}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 16851393}, + Number = {8}, + Pages = {3553-3564}, + Title = {Solvation Dynamics in Acetonitrile:  A Study Incorporating Solute Electronic Response and Nuclear Relaxation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0456032}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0456032}} + +@article{Cer13b, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Mathieu Fanuel and Azzam Charaf-Eddin and Denis Jacquemin}, + Date-Added = {2014-08-21 06:25:44 +0000}, + Date-Modified = {2015-03-18 13:54:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {122--126}, + Title = {Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Volume = {556}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412013814}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.11.075}} + +@misc{zzz-clr-4, + Date-Added = {2014-08-20 12:30:52 +0000}, + Date-Modified = {2014-08-20 12:30:52 +0000}, + Note = {For the large and quite floppy {\bfseries BF4}, standard optimization thresholds have been applied.}} + +@article{Cor14, + Author = {In{\'e}s Corral and Leticia Gonz{\'a}lez and Benedetta Mennucci}, + Date-Added = {2014-08-19 12:46:39 +0000}, + Date-Modified = {2014-08-19 12:47:40 +0000}, + Doi = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Note = {Special Issue: \emph{Excited states: From isolated molecules to complex environments Excited states}}, + Pages = {v}, + Title = {Preface}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Volume = {1040--1041}, + Year = {2014}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X1400276X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S2210-271X(14)00276-X}} + +@article{Bud14, + Author = {Budzak, Simon and Medved, Miroslav and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-08-19 11:48:50 +0000}, + Date-Modified = {2014-08-19 12:10:00 +0000}, + Doi = {10.1021/jp5057623}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp5057623}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Pages = {5652--5656}, + Title = {Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp5057623}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp5057623}} + +@article{Jac14b, + Author = {Jacquemin, Denis and Chibani, Siwar and Le Guennic, Boris and Mennucci, Benedetta}, + Date-Added = {2014-08-18 14:43:10 +0000}, + Date-Modified = {2016-05-27 07:33:10 +0000}, + Doi = {10.1021/jp504591t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp504591t}, + Journal = {J. Phys. Chem. A}, + Pages = {5343-5348}, + Title = {Solvent Effects on Cyanine Derivatives: A PCM Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp504591t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp504591t}} + +@article{Rin09b, + Author = {Rinke, Patrick and Janotti, Anderson and Scheffler, Matthias and Van de Walle, Chris G.}, + Date-Added = {2014-07-30 19:14:25 +0000}, + Date-Modified = {2014-07-30 19:14:35 +0000}, + Doi = {10.1103/PhysRevLett.102.026402}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {4}, + Pages = {026402}, + Publisher = {American Physical Society}, + Title = {Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $GW$ Approach for the Silicon Self-Interstitial}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Volume = {102}, + Year = {2009}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.102.026402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.102.026402}} + +@article{Boc10, + Author = {Bockstedte, Michel and Marini, Andrea and Pankratov, Oleg and Rubio, Angel}, + Date-Added = {2014-07-30 19:12:38 +0000}, + Date-Modified = {2014-07-30 19:12:45 +0000}, + Doi = {10.1103/PhysRevLett.105.026401}, + Issue = {2}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {4}, + Pages = {026401}, + Publisher = {American Physical Society}, + Title = {Many-Body Effects in the Excitation Spectrum of a Defect in SiC}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.026401}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.026401}} + +@article{Gro01, + Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.}, + Date-Added = {2014-07-30 19:10:46 +0000}, + Date-Modified = {2014-07-30 19:10:52 +0000}, + Doi = {10.1103/PhysRevLett.86.472}, + Issue = {3}, + Journal = {Phys. Rev. Lett.}, + Month = {Jan}, + Numpages = {0}, + Pages = {472--475}, + Publisher = {American Physical Society}, + Title = {High Accuracy Many-Body Calculational Approaches for Excitations in Molecules}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Volume = {86}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.86.472}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.86.472}} + +@misc{zzz-bse-3, + Date-Added = {2014-07-30 19:05:18 +0000}, + Date-Modified = {2015-05-20 06:42:59 +0000}, + Note = {$\%T_1$ gives the weight of the single excitations in the coupled cluster calculations. A value under 90\%\ is generally considered as indicating a significant contribution from multiple excitations.}} + +@article{Tam14a, + Author = {Tamblyn, Isaac and Refaely-Abramson, Sivan and Neaton, Jeffrey B and Kronik, Leeor}, + Date-Added = {2014-07-23 10:38:15 +0000}, + Date-Modified = {2014-09-04 07:52:15 +0000}, + Doi = {10.1021/jz5010939}, + Journal = jpl, + Note = {doi: 10.1021/jz5010939}, + Pages = {2734--2741}, + Title = {{Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional}}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz5010939}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz5010939}} + +@incollection{Aut08a, + Address = {Chichester, UK}, + Author = {Autschbach, J.}, + Booktitle = {Computational Inorganic and Bioinorganic Chemistry}, + Date-Added = {2014-07-23 10:37:57 +0000}, + Date-Modified = {2014-07-23 10:37:57 +0000}, + Editor = {Solomon, E. I. and Scott, R. A. and King, R. B}, + Pages = {71-90}, + Publisher = {John Wiley \& Sons}, + Series = {Encyclopedia of Inorganic Chemistry}, + Title = {Spectroscopic Properties obtained from Time--Dependent Density Functional Theory (TD-DFT)}, + Url = {http://dx.doi.org/10.1002/0470862106.ia600}, + Volume = {9}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/0470862106.ia600}} + +@incollection{Eli09, + Address = {Hoboken, NJ}, + Author = {P. Elliott and K. Burke and F. Furche}, + Booktitle = {Reviews of Computational Chemistry}, + Date-Added = {2014-07-23 10:37:47 +0000}, + Date-Modified = {2014-07-23 10:37:47 +0000}, + Editor = {K. B. Lipkowitz and T. R. Cundari}, + Publisher = {Wiley}, + Title = {Excited states from time-dependent density functional theory}, + Year = {2009}} + +@article{Ste12b, + Author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer}, + Date-Added = {2014-07-23 10:37:09 +0000}, + Date-Modified = {2014-07-23 10:37:09 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {3740-3744}, + Title = {Curvature and frontier orbital energies in density functional theory}, + Url = {http://dx.doi.org/10.1021/jz3015937}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz3015937}} + +@article{Zhe14, + Author = {H. Zhekova and M. Krykunov and J. Autschbach and T. Ziegler}, + Date-Added = {2014-07-22 19:15:17 +0000}, + Date-Modified = {2014-11-10 18:43:25 +0000}, + Journal = {J. Chem. Theory Comput.}, + Owner = {chibani-s}, + Pages = {3299--3307}, + Timestamp = {2014.07.16}, + Title = {Applications of Time Dependent and Time Independent Density Functional Theory to the First $\pi$ to $\pi^\star$ Transition in Cyanine Dyes}, + Volume = {10}, + Year = {2014}} + +@misc{zzz-ot-2, + Date-Added = {2014-07-21 14:19:55 +0000}, + Date-Modified = {2014-07-21 14:19:55 +0000}, + Note = {For the sake of clarity, we have used the same notation as in previous works for the molecules belonging to this 0-0 benchmark set, but using the {\bfseries 00-} prefix to avoid confusion with the molecules used in the vibronic set. Note that many compounds are common to both sets.}} + +@article{Avi13b, + Author = {Avila Ferrer, Francisco J. and Barone, Vincenzo and Cappelli, Chiara and Santoro, Fabrizio}, + Date-Added = {2014-07-15 14:16:43 +0000}, + Date-Modified = {2014-07-15 14:16:56 +0000}, + Doi = {10.1021/ct400197y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400197y}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3597-3611}, + Title = {Duschinsky, Herzberg--Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400197y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400197y}} + +@article{Bal13b, + Author = {Balmer, Franziska A. and Ottiger, Philipp and Pfaffen, Chantal and Leutwyler, Samuel}, + Date-Added = {2014-07-15 14:14:59 +0000}, + Date-Modified = {2014-07-15 14:15:14 +0000}, + Doi = {10.1021/jp4069043}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4069043}, + Journal = {J. Phys. Chem. A}, + Number = {41}, + Pages = {10702-10713}, + Title = {Structure and Intermolecular Vibrations of Perylene·trans-1,2-Dichloroethene, a Weak Charge-Transfer Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4069043}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4069043}} + +@misc{zzz-ot-4, + Date-Added = {2014-07-15 10:45:34 +0000}, + Date-Modified = {2014-09-04 07:53:23 +0000}, + Note = {There was an error in the values obtained for B3LYP in that original work -- it has been corrected here.}} + +@article{Gui13c, + Author = {Guido, Ciro A. and Br{\'e}mond, Eric and Adamo, Carlo and Cortona, Pietro}, + Date-Added = {2014-07-15 08:10:50 +0000}, + Date-Modified = {2014-07-15 08:11:09 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4775591}, + Eid = 021104, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {-}, + Title = {Communication: One third: A new recipe for the PBE0 paradigm}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/2/10.1063/1.4775591}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4775591}} + +@article{Aus12, + Author = {Austin, Amy and Petersson, George A. and Frisch, Michael J. and Dobek, Frank J. and Scalmani, Giovanni and Throssell, Kyle}, + Date-Added = {2014-07-15 08:10:14 +0000}, + Date-Modified = {2014-07-15 08:10:23 +0000}, + Doi = {10.1021/ct300778e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300778e}, + Journal = {J. Chem. Theory Comput.}, + Number = {12}, + Pages = {4989-5007}, + Title = {A Density Functional with Spherical Atom Dispersion Terms}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300778e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300778e}} + +@misc{zzz-ot-1, + Date-Added = {2014-07-15 08:03:45 +0000}, + Date-Modified = {2014-07-15 08:04:41 +0000}, + Note = {Note that for {\bfseries XL} with APF-D, a small residual imaginary mode was present irrespective of the selected computational parameters.}} + +@article{Jac14a, + Abstract = { Using a set of 40 conjugated molecules, we assess the performance of an ``optimally tuned'' range-separated hybrid functional in reproducing the experimental 0--0 energies. The selected protocol accounts for the impact of solvation using a corrected linear-response continuum approach and vibrational corrections through calculations of the zero-point energies of both ground and excited-states and provides basis set converged data thanks to the systematic use of diffuse-containing atomic basis sets at all computational steps. It turns out that an optimally tuned long-range corrected hybrid form of the Perdew--Burke--Ernzerhof functional, LC-PBE*, delivers both the smallest mean absolute error (0.20 eV) and standard deviation (0.15 eV) of all tested approaches, while the obtained correlation (0.93) is large but remains slightly smaller than its M06-2X counterpart (0.95). In addition, the efficiency of two other recently developed exchange-correlation functionals, namely SOGGA11-X and ωB97X-D, has been determined in order to allow more complete comparisons with previously published data. }, + Author = {Jacquemin, Denis and Moore, Barry and Planchat, Aur{\'e}lien and Adamo, Carlo and Autschbach, Jochen}, + Date-Added = {2014-07-15 07:44:41 +0000}, + Date-Modified = {2014-07-15 08:10:33 +0000}, + Doi = {10.1021/ct5000617}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5000617}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1677-1685}, + Title = {Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0--0 Electronic Excitation Energies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5000617}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5000617}} + +@article{Whi73, + Author = {Whitten, J. L.}, + Date-Added = {2014-06-20 12:03:41 +0000}, + Date-Modified = {2014-06-20 12:05:31 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1679012}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {4496-4501}, + Title = {Coulombic potential energy integrals and approximations}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Volume = {58}, + Year = {1973}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/58/10/10.1063/1.1679012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1679012}} + +@article{Pal09b, + Author = {Palummo, Maurizia and Hogan, Conor and Sottile, Francesco and Bagal{\'a}, Paolo and Rubio, Angel}, + Date-Added = {2014-06-20 12:00:29 +0000}, + Date-Modified = {2017-01-18 03:11:23 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3204938}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084102}, + Title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/131/8/10.1063/1.3204938}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3204938}} + +@article{Gar11, + Author = {Garcia-Lastra, J. M. and Thygesen, K. S.}, + Date-Added = {2014-06-20 12:00:01 +0000}, + Date-Modified = {2014-06-20 12:00:06 +0000}, + Doi = {10.1103/PhysRevLett.106.187402}, + Issue = {18}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {4}, + Pages = {187402}, + Publisher = {American Physical Society}, + Title = {Renormalization of Optical Excitations in Molecules near a Metal Surface}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Volume = {106}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.106.187402}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.106.187402}} + +@article{Bei03, + Author = {Ismail-Beigi, Sohrab and Louie, Steven G.}, + Date-Added = {2014-06-20 11:57:03 +0000}, + Date-Modified = {2017-07-20 07:37:16 +0000}, + Journal = {Phys. Rev. Lett.}, + Number = {7}, + Pages = {076401}, + Title = {Excited-State Forces Within a First-Principle Green's Function Formalism}, + Volume = {90}, + Year = {2003}} + +@article{Wei06, + Abstract = {A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunction with orbital basis sets of split valence{,} triple zeta valence and quadruple zeta valence quality with errors of typically below ca. 0.15 kJ mol-1 per atom; this was demonstrated in conjunction with the recently developed orbital basis sets of types def2-SV(P){,} def2-TZVP and def2-QZVPP for a large set of small molecules representing (nearly) each element in all of its common oxidation states. These auxiliary bases are slightly more than three times larger than orbital bases of split valence quality. Compared to non-approximated treatments{,} computation times for the Coulomb part are reduced by a factor of ca. 8 for def2-SV(P) orbital bases{,} ca. 25 for def2-TZVP and ca. 100 for def2-QZVPP orbital bases.}, + Author = {Weigend, Florian}, + Date-Added = {2014-06-20 11:52:38 +0000}, + Date-Modified = {2014-06-20 11:52:41 +0000}, + Doi = {10.1039/B515623H}, + Issue = {9}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1057-1065}, + Publisher = {The Royal Society of Chemistry}, + Title = {Accurate Coulomb-fitting basis sets for H to Rn}, + Url = {http://dx.doi.org/10.1039/B515623H}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B515623H}} + +@article{Bru06, + Author = {Bruneval, Fabien and Vast, Nathalie and Reining, Lucia}, + Date-Added = {2014-06-20 11:51:06 +0000}, + Date-Modified = {2017-01-18 03:19:16 +0000}, + Doi = {10.1103/PhysRevB.74.045102}, + Issue = {4}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Numpages = {15}, + Pages = {045102}, + Publisher = {American Physical Society}, + Title = {Effect of Self-Consistency on Quasiparticles in Solids}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Volume = {74}, + Year = {2006}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.74.045102}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.74.045102}} + +@article{Fab11, + Author = {Faber, Carina and Janssen, Jonathan Laflamme and C\^ot\'e, Michel and Runge, E. and Blase, X.}, + Date-Added = {2014-06-20 11:48:51 +0000}, + Date-Modified = {2017-01-18 03:13:25 +0000}, + Doi = {10.1103/PhysRevB.84.155104}, + Issue = {15}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Numpages = {5}, + Pages = {155104}, + Publisher = {American Physical Society}, + Title = {Electron-Phonon Coupling in the C${}_{60}$ Fullerene Within the Many-Body $GW$ Approach}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Volume = {84}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.84.155104}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.84.155104}} + +@article{Bla11b, + Author = {Blase, X. and Attaccalite, C. and Olevano, V.}, + Date-Added = {2014-06-20 11:48:22 +0000}, + Date-Modified = {2017-01-18 03:16:24 +0000}, + Doi = {10.1103/PhysRevB.83.115103}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115103}, + Publisher = {American Physical Society}, + Title = {First-Principles $\mathit{GW}$ Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications}, + Url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.83.115103}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.83.115103}} + +@article{Duc13, + Author = {Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-06-20 11:44:47 +0000}, + Date-Modified = {2017-01-18 03:15:01 +0000}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Pages = {245412}, + Title = {Resonant Hot Charge-Transfer Excitations in Fullerene-Porphyrin Complexes: Many-Body Bethe-Salpeter Study}, + Volume = {87}, + Year = {2013}} + +@article{Roc10, + Author = {Dario Rocca and Deyu Lu and Giulia Galli}, + Date-Added = {2014-06-20 11:41:53 +0000}, + Date-Modified = {2017-01-18 03:12:11 +0000}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164109}, + Publisher = {AIP}, + Title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory}, + Volume = {133}, + Year = {2010}} + +@article{Ma10, + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Date-Added = {2014-06-20 11:41:43 +0000}, + Date-Modified = {2014-06-20 11:41:43 +0000}, + Doi = {10.1021/ct900528h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900528h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {257-265}, + Title = {Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900528h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900528h}} + +@article{Tia05b, + Author = {Murilo L. Tiago and James R. Chelikowsky}, + Date-Added = {2014-06-20 11:41:19 +0000}, + Date-Modified = {2017-01-18 03:10:14 +0000}, + Journal = {Solid State Commun.}, + Number = {6}, + Pages = {333 - 337}, + Title = {First-Principles GW-BSE Excitations in Organic Molecules}, + Volume = {136}, + Year = {2005}} + +@article{Ben98, + Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + Date-Added = {2014-06-20 11:39:04 +0000}, + Date-Modified = {2014-06-20 11:39:08 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4514--4517}, + Publisher = {American Physical Society}, + Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An \textit{Ab Initio} Calculation}, + Volume = {80}, + Year = {1998}} + +@article{Str88, + Author = {G. Strinati}, + Date-Added = {2014-06-20 11:34:48 +0000}, + Date-Modified = {2014-06-20 11:36:05 +0000}, + Journal = {Riv. Nuovo Cimento Soc. Ital. Fis.}, + Number = {12}, + Pages = {1--86}, + Title = {Application of the Green's Functions Method to the Study of the Optical Properties of Semiconductors}, + Volume = {11}, + Year = {1988}} + +@article{Roh98, + Author = {Rohlfing, Michael and Louie, Steven G.}, + Date-Added = {2014-06-20 11:31:13 +0000}, + Date-Modified = {2014-06-20 11:31:19 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {3320-3323}, + Title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, + Volume = {80}, + Year = {1998}} + +@article{Str82b, + Author = {Strinati, G.}, + Date-Added = {2014-06-20 11:30:51 +0000}, + Date-Modified = {2014-06-20 11:30:55 +0000}, + Doi = {10.1103/PhysRevLett.49.1519}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {0}, + Pages = {1519--1522}, + Publisher = {American Physical Society}, + Title = {Dynamical Shift and Broadening of Core Excitons in Semiconductors}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Volume = {49}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.49.1519}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.49.1519}} + +@article{Han79, + Author = {Hanke, W. and Sham, L. J.}, + Date-Added = {2014-06-20 11:30:06 +0000}, + Date-Modified = {2014-06-20 11:30:10 +0000}, + Issue = {5}, + Journal = {Phys. Rev. Lett.}, + Pages = {387--390}, + Publisher = {American Physical Society}, + Title = {Many-Particle Effects in the Optical Excitations of a Semiconductor}, + Volume = {43}, + Year = {1979}} + +@article{Mar59, + Author = {Martin, Paul C. and Schwinger, Julian}, + Date-Added = {2014-06-20 11:25:26 +0000}, + Date-Modified = {2014-06-20 11:25:30 +0000}, + Doi = {10.1103/PhysRev.115.1342}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Sep}, + Pages = {1342--1373}, + Publisher = {American Physical Society}, + Title = {Theory of Many-Particle Systems. I}, + Url = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Volume = {115}, + Year = {1959}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.115.1342}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.115.1342}} + +@article{God88, + Author = {Godby, R. W. and Schl\"uter, M. and Sham, L. J.}, + Date-Added = {2014-06-20 11:22:52 +0000}, + Date-Modified = {2017-01-18 03:20:46 +0000}, + Issue = {17}, + Journal = {Phys. Rev. B}, + Month = {Jun}, + Pages = {10159--10175}, + Publisher = {American Physical SHanociety}, + Title = {Self-Energy Operators and Exchange-Correlation Potentials in Semiconductors}, + Volume = {37}, + Year = {1988}} + +@article{Hyb86, + Author = {Hybertsen, Mark S. and Louie, Steven G.}, + Date-Added = {2014-06-20 11:22:32 +0000}, + Date-Modified = {2017-01-18 03:20:26 +0000}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Pages = {5390--5413}, + Title = {Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies}, + Volume = {34}, + Year = {1986}} + +@article{Str80, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:20:38 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {290--294}, + Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal}, + Volume = {45}, + Year = {1980}} + +@article{Str82, + Author = {Strinati, G. and Mattausch, H.J. and Hanke, W.}, + Date-Added = {2014-06-20 11:19:23 +0000}, + Date-Modified = {2014-06-20 11:21:46 +0000}, + Journal = {Phys. Rev. B}, + Pages = {2867--2888}, + Title = {Dynamical aspects of correlation corrections in a covalent crystal Dynamical aspects of correlation corrections in a covalent crystal}, + Volume = {25}, + Year = {1982}} + +@article{Hed65, + Author = {Hedin, Lars}, + Date-Added = {2014-06-20 11:18:56 +0000}, + Date-Modified = {2014-06-20 12:06:07 +0000}, + Issue = {3A}, + Journal = {Phys. Rev. A}, + Pages = {796--823}, + Title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem}, + Volume = {139}, + Year = {1965}} + +@misc{zzz-clr-0, + Date-Added = {2014-06-20 05:28:20 +0000}, + Date-Modified = {2014-06-20 05:28:42 +0000}, + Note = {These values have been determined with the cLR approach on cLR optimized geometries.}} + +@article{Bou13, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:50:21 +0000}, + Date-Modified = {2014-06-19 07:50:30 +0000}, + Doi = {10.1021/ct400097b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2368-2379}, + Title = {Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400097b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400097b}} + +@article{Bou14b, + Author = {Bousquet, Diane and Fukuda, Ryoichi and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro}, + Date-Added = {2014-06-19 07:49:56 +0000}, + Date-Modified = {2016-09-13 06:34:02 +0000}, + Doi = {10.1021/ct5003797}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5003797}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3969--3979}, + Title = {Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5003797}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct5003797}} + +@article{Gui13, + Abstract = { We analyze potentials and limits of the Time-Dependent Density Functional Theory (TD-DFT) approach for the determination of excited-state geometries of organic molecules in gas-phase and in solution. Three very popular DFT exchange-correlation functionals, two hybrids (B3LYP and PBE0) and one long-range corrected (CAM-B3LYP), are here investigated, and the results are compared to the correlated RI-CC2 wave function approach. Solvent effects are further analyzed by means of a polarizable continuum model. A total of 15 organic chromophores (including both small molecules and larger push--pull systems) are considered as prototypes of n → Ï€* and Ï€ → Ï€* singlet excitations. Our analysis allows to point out specific correlations between the accuracy of the various functionals and the type of excitation and/or the type of chemical bonds involved. We find that while the best ground-state geometries are obtained with PBE0 and B3LYP, CAM-B3LYP yields the most accurate description of electronic and geometrical characteristics of excited states, both in gas-phase and in solution. }, + Author = {Guido, Ciro A. and Knecht, Stefan and Kongsted, Jacob and Mennucci, Benedetta}, + Date-Added = {2014-06-19 07:38:28 +0000}, + Date-Modified = {2014-06-19 07:38:37 +0000}, + Doi = {10.1021/ct400021c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400021c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {2209-2220}, + Title = {Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400021c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400021c}} + +@article{Val10, + Abstract = { We present a systematic investigation of the structural relaxation in the excited state of model retinal chromophores in the gas phase using the complete-active-space self-consistent theory (CASSCF), multiconfigurational second-order perturbation theory (CASPT2), quantum Monte Carlo (QMC), and coupled cluster (CC) methods. In contrast to the CASSCF photoisomerization mechanism of bond inversion followed by torsion around formal double bonds, we find that the other approaches predict an initial skeletal relaxation which does not lead to bond inversion but to a rather flexible retinal chromophore with longer bonds and with the bond-length pattern of the ground state being partly preserved. The relaxation proceeds then preferentially via partial torsion around formal single bonds and does not reach a conical intersection region. Our findings are compatible with solution experiments which point to the existence of multiple minima and relaxation pathways, some of which are nonreactive, do not lead to photoproducts via conical intersection, and are dominant in solution. Our results also demonstrate the importance of a balanced description of dynamical and static correlation in the excited-state gradients and raise serious concerns on the common use of the CASSCF method to investigate structural properties of photoexcited retinal systems. }, + Author = {Valsson, Omar and Filippi, Claudia}, + Date-Added = {2014-06-19 06:52:39 +0000}, + Date-Modified = {2014-06-19 06:52:46 +0000}, + Doi = {10.1021/ct900692y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct900692y}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1275-1292}, + Title = {Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900692y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900692y}} + +@article{Fra14, + Author = {Frath, Denis and Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-06-12 06:27:49 +0000}, + Date-Modified = {2016-05-27 09:34:33 +0000}, + Doi = {10.1002/anie.201305554}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {boron, dyes/pigments, energy transfer, fluorescence, ligands}, + Pages = {2290--2310}, + Publisher = {WILEY-VCH Verlag}, + Title = {Luminescent Materials: Locking Ï€-Conjugated and Heterocyclic Ligands with Boron(III)}, + Url = {http://dx.doi.org/10.1002/anie.201305554}, + Volume = {53}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201305554}} + +@article{Gra13, + Author = {Markus Graser and Holger Kopacka and Klaus Wurst and Markus Ruetz and Christoph R. Kreutz and Thomas M{\"u}ller and Christa Hirtenlehner and Uwe Monkowius and G{\"u}nther Kn{\"o}r and Benno Bildstein}, + Date-Added = {2014-06-11 18:14:42 +0000}, + Date-Modified = {2014-06-11 18:14:54 +0000}, + Doi = {http://dx.doi.org/10.1016/j.ica.2013.05.034}, + Issn = {0020-1693}, + Journal = {Inorg. Chim. Acta}, + Keywords = {Fluorescence}, + Number = {0}, + Pages = {116 - 120}, + Title = {Efficient fluorophores based on pyridyl-enolato and enamido difluoroboron complexes: Simple alternatives to boron-dipyrromethene (bodipy) dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Volume = {405}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0020169313003071}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.ica.2013.05.034}} + +@article{Pas14, + Author = {Pascal, Simon and Haefele, Alexandre and Monnereau, Cyrille and Charaf-Eddin, Azzam and Jacquemin, Denis and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2014-06-01 08:38:22 +0000}, + Date-Modified = {2014-06-16 11:42:09 +0000}, + Doi = {10.1021/jp501358q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501358q}, + Journal = {J. Phys. Chem. A}, + Number = {23}, + Pages = {4038--4047}, + Title = {Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501358q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501358q}} + +@article{Yak09, + Author = {Yakubovskyi, V. P. and Shandura, M. P. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:07:20 +0000}, + Date-Modified = {2014-05-28 18:09:23 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {3227--3243}, + Title = {Boradipyrromethenecyanines}, + Year = {2009}} + +@article{Sha12, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Gerasov, A. O. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:05:43 +0000}, + Date-Modified = {2014-05-28 18:06:37 +0000}, + Journal = {Eur. J. Org. Chem.}, + Pages = {1825--1834}, + Title = {α-Polymethine-Substituted Boron Dipyrromethenes -- BODIPY-Based NIR Cyanine-Like Dyes}, + Year = {2012}} + +@article{Sha13b, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Zatsikha, Y. V. and Kachkovsky, O. D. and Poronik, Y. M. and Kovtun, Y. P.}, + Date-Added = {2014-05-28 18:04:01 +0000}, + Date-Modified = {2014-05-28 18:04:57 +0000}, + Journal = {Dyes Pigm.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {113-118}, + Title = {Anionic, cationic and merocyanine polymethine dyes based on dipyrromethene core}, + Volume = {98}, + Year = {2013}} + +@article{Zat13a, + Abstract = {A number of polymethine dyes based on a BODIPY nucleus annelated with a pyridone ring have been synthesized. The merocyanines of this series are long-wavelength and intensive dyes. Obtained for the first time{,} asymmetrical anionic boradipyrromethenecyanines are also interesting from another viewpoint. These compounds are able to exist in several equilibrium forms which belong to polymethine or boradipyrromethene chromophoric systems. This results in the appearance of multicomponent bands in absorption and fluorescence spectra that may be used in the design of dual fluorescent probes.}, + Author = {Zatsikha, Yuriy V. and Yakubovskyi, Viktor P. and Shandura, Mykola P. and Kovtun, Yuriy P.}, + Date-Added = {2014-05-26 09:46:20 +0000}, + Date-Modified = {2014-05-26 09:46:32 +0000}, + Doi = {10.1039/C3RA42633E}, + Issue = {46}, + Journal = {RSC Adv.}, + Pages = {24193-24201}, + Publisher = {The Royal Society of Chemistry}, + Title = {Boradipyrromethenecyanines on the base of a BODIPY nucleus annelated with a pyridone ring: a new approach to long-wavelength dual fluorescent probe design}, + Url = {http://dx.doi.org/10.1039/C3RA42633E}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42633E}} + +@article{Zat13b, + Author = {Yuriy V. Zatsikha and Viktor P. Yakubovskyi and Mykola P. Shandura and Igor Ya Dubey and Yuriy P. Kovtun}, + Date-Added = {2014-05-26 09:45:25 +0000}, + Date-Modified = {2014-05-26 09:45:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2013.01.050}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Fluorophores}, + Number = {10}, + Pages = {2233 - 2238}, + Title = {An efficient method of chemical modification of \{BODIPY\} core}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402013001117}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2013.01.050}} + +@article{Fan14b, + Author = {Fang, Changfeng and Oruganti, Baswanth and Durbeej, Bo}, + Date-Added = {2014-05-26 09:42:10 +0000}, + Date-Modified = {2014-06-17 14:36:30 +0000}, + Doi = {10.1021/jp501974p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501974p}, + Journal = {J. Phys. Chem. A}, + Pages = {4157--4171}, + Title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501974p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501974p}} + +@article{Cam03, + Author = {Cammi, R. and Frediani, L. and Mennucci, B and Ruud, K.}, + Date-Added = {2014-05-20 19:16:03 +0000}, + Date-Modified = {2014-05-20 19:19:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {5818--5827}, + Title = {MCSCF linear response for the Polarizable Continuum Model: Theory and application to ground and excited state polarizabilities of para-nitroaniline in solution}, + Volume = {119}, + Year = {2003}} + +@article{Sav13, + Author = {Savarese, Marika and Netti, Paolo A. and Adamo, Carlo and Rega, Nadia and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:52 +0000}, + Date-Modified = {2014-05-20 11:50:06 +0000}, + Doi = {10.1021/jp406301p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp406301p}, + Journal = {J. Phys. Chem. B}, + Number = {50}, + Pages = {16165-16173}, + Title = {Exploring the Metric of Excited State Proton Transfer Reactions}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp406301p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp406301p}} + +@article{Sav14, + Abstract = {The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to characterize both the ground and excited state potential energy surfaces along the proton shuttling coordinate{,} and to assess the nature of the emitting species in the presence of an excess of 1-MeId. As a result{,} the tautomerism of CouOH is found to be photo-activated and{,} from a mechanistic point of view{,} the calculations clearly show that the overall driving force of the entire shuttling is the coumarin photoacidity{,} which is responsible for both the first proton transfer event and the strengthening of the following chain mechanism of base to base proton hopping.}, + Author = {Savarese, Marika and Netti, Paolo A. and Rega, Nadia and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2014-05-20 11:49:01 +0000}, + Date-Modified = {2014-05-20 11:49:04 +0000}, + Doi = {10.1039/C4CP00068D}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8661-8666}, + Publisher = {The Royal Society of Chemistry}, + Title = {Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory}, + Url = {http://dx.doi.org/10.1039/C4CP00068D}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP00068D}} + +@article{Che14b, + Abstract = {The sensing mechanism of the aqueous fluoride chemosensor N-(3-(benzo[d]thiazol-2-yl)-4-(tert-butyldiphenyl + silyloxy)phenyl)-benzamide (BTTPB) has been studied in detail by + DFT/TDDFT methods. The desilylation reaction which has a moderate + transition barrier of 17.6 kcal mol-1 and the excited state intramolecular + proton transfer (ESIPT) of the desilylation reaction product (3-BTHPB) + work together for the fluorescent sensing mechanism. The constructed + potential energy curves among the optimized 3-BTHPB (enol form) and + 3-BTHPB-e (keto form) geometries on the S0 and S1 states{,} indicated + that the ESIPT is a low barrier process (0.1 kcal mol-1){,} and the + energies of the optimized geometries showed that the ESIPT process + is exothermic. The calculated vertical excitation energies in the + ground state and the first singlet excited state reproduced the experimental + UV-Vis absorbance and fluorescence emission spectra well.}, + Author = {Chen, Jun-Sheng and Zhou, Pan-Wang and Zhao, Li and Chu, Tian-Shu}, + Date-Added = {2014-05-20 11:05:40 +0000}, + Date-Modified = {2014-05-20 11:05:49 +0000}, + Doi = {10.1039/C3RA44900A}, + Issue = {1}, + Journal = {RSC Adv.}, + Pages = {254-259}, + Publisher = {The Royal Society of Chemistry}, + Title = {A DFT/TDDFT Study of the Excited State Intramolecular Proton Transfer based Sensing Mechanism for the Aqueous Fluoride Chemosensor BTTPB}, + Url = {http://dx.doi.org/10.1039/C3RA44900A}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA44900A}} + +@article{Vek12, + Abstract = {Studies of 2-(1H-pyrazol-5-yl)pyridine (PPP) and its derivatives 2-(4-methyl-1H-pyrazol-5-yl)pyridine + (MPP) and 2-(3-bromo-1H-pyrazol-5-yl)pyridine (BPP) by stationary + and time-resolved UV/Vis spectroscopic methods, and quantum chemical + computations show that this class of compounds provides a rare example + of molecules that exhibit three types of photoreactions: 1) excited-state + intramolecular proton transfer (ESIPT) in the syn form of MPP, 2) + excited-state intermolecular double-proton transfer (ESDPT) in the + dimers of PPP in nonpolar media, as well as 3) solvent-assisted double-proton + transfer in hydrogen-bonded 1:1 complexes of PPP and MPP with alcoholic + partners. The excited-state processes are manifested by the appearance + of a dual luminescence and a bimodal irreversible kinetic coupling + of the two fluorescence bands. Ground-state syn--anti equilibria + are detected and discussed. The fraction of the higher-energy anti + form varies for different derivatives and is strongly dependent on + the solvent polarity and hydrogen-bond donor or acceptor abilities.}, + Author = {Vetokhina, V. and Dobek, K. and Kijak, M. and Kaminska, I. I. and Muller, K. and Thiel, W. R. and Waluk, J. and Herbich, J.}, + Date-Added = {2014-05-20 11:02:08 +0000}, + Date-Modified = {2014-05-20 11:02:14 +0000}, + Doi = {10.1002/cphc.201200602}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, hydrogen bonds, kinetics, photochemistry, proton transfer}, + Number = {16}, + Pages = {3661--3671}, + Publisher = {WILEY-VCH Verlag}, + Title = {Three Modes of Proton Transfer in One Chromophore: Photoinduced Tautomerization in 2-(1H-Pyrazol-5-yl)Pyridines, Their Dimers and Alcohol Complexes}, + Url = {http://dx.doi.org/10.1002/cphc.201200602}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201200602}} + +@article{Ciu13, + Abstract = {Six imidazole derivatives characterized by the presence in their molecules of a sulphonamido group and able to display excited state intramolecular proton transfer (ESIPT) have been synthesized in a straightforward manner and the dynamics of their excited states investigated in detail in solvents of different polarity and proticity: toluene (TOL){,} dichloromethane (DCM) and methanol (MeOH). With the exception of one compound{,} these ESIPT-capable molecules are highly luminescent. The major emitting species at room temperature is the ketimine (K) tautomer but the weak emission from the enamide (E) form was detected in several cases. In general{,} the luminescence quantum yields ([curly or open phi]fl) of the K form range between 0.4 and 0.6 with lifetimes of several nanoseconds{,} with radiative rate constants kr of the order of 108 s-1. The lifetime of the E form{,} and hence of the ESIPT process{,} range between [small tau] <10 ps up to 190 ps. At 77 K{,} in addition to hypsochromically shifted fluorescence bands from the E and/or K tautomers{,} E phosphorescence emissions with lifetimes in the range of seconds (0.4-2.5 s) are also detected. The triplet excited state absorbance of these molecules was probed in DCM and MeOH and both E (between 450-520 nm) and K (at about 420 nm) forms were identified. The triplet lifetimes at room temperature in air-free solutions are in the microsecond range{,} whereas the reaction rates with oxygen are of the order of 109 M-1 s-1.}, + Author = {Ciuciu, Adina I. and Flamigni, Lucia and Skonieczny, Kamil and Gryko, Daniel T.}, + Date-Added = {2014-05-20 09:26:16 +0000}, + Date-Modified = {2014-05-20 09:26:20 +0000}, + Doi = {10.1039/C3CP52291A}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {16907-16916}, + Publisher = {The Royal Society of Chemistry}, + Title = {Blue-green emitting sulphonamido-imidazole derivatives: ESIPT based excited state dynamics}, + Url = {http://dx.doi.org/10.1039/C3CP52291A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52291A}} + +@article{Spo14, + Author = {Sp{\"o}rkel, Lasse and Cui, Ganglong and Koslowski, Axel and Thiel, Walter}, + Date-Added = {2014-05-20 09:18:32 +0000}, + Date-Modified = {2014-05-20 09:18:40 +0000}, + Doi = {10.1021/jp4120749}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4120749}, + Journal = {J. Phys. Chem. A}, + Number = {1}, + Pages = {152-157}, + Title = {Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4120749}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4120749}} + +@article{Wal03, + Author = {Waluk, Jacek}, + Date-Added = {2014-05-20 09:18:19 +0000}, + Date-Modified = {2014-05-20 09:18:27 +0000}, + Doi = {10.1021/ar0200549}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar0200549}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {832-838}, + Title = {Hydrogen-Bonding-Induced Phenomena in Bifunctional Heteroazaaromatics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Volume = {36}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar0200549}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar0200549}} + +@article{Mor11b, + Author = {Morgan, Philip J. and Fleisher, Adam J. and Vaquero-Vara, Vanesa and Pratt, David W. and Thummel, Randolph P. and Kijak, Micha{\l} and Waluk, Jacek}, + Date-Added = {2014-05-20 09:17:37 +0000}, + Date-Modified = {2014-05-20 09:18:01 +0000}, + Doi = {10.1021/jz2008787}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz2008787}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2114-2117}, + Title = {Excited-State Proton Transfer in syn-2-(2′-Pyridyl)pyrrole Occurs on the Nanosecond Time Scale in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Volume = {2}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz2008787}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz2008787}} + +@article{Yu03, + Author = {Yu, Wei-Shan and Cheng, Chung-Chih and Cheng, Yi-Ming and Wu, Pei-Chi and Song, Yi-Hwa and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:17:19 +0000}, + Date-Modified = {2014-05-20 09:17:26 +0000}, + Doi = {10.1021/ja035382y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja035382y}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 12952455}, + Number = {36}, + Pages = {10800-10801}, + Title = {Excited-State Intramolecular Proton Transfer in Five-Membered Hydrogen-Bonding Systems:  2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Volume = {125}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja035382y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja035382y}} + +@article{Lin12, + Author = {Lin, Tsung-Yi and Tang, Kuo-Chun and Yang, Shen-Han and Shen, Jiun-Yi and Cheng, Yi-Ming and Pan, Hsiao-An and Chi, Yun and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:16:52 +0000}, + Date-Modified = {2014-05-20 09:17:00 +0000}, + Doi = {10.1021/jp300340t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp300340t}, + Journal = {J. Phys. Chem. A}, + Number = {18}, + Pages = {4438-4444}, + Title = {The Empirical Correlation between Hydrogen Bonding Strength and Excited-State Intramolecular Proton Transfer in 2-Pyridyl Pyrazoles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp300340t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp300340t}} + +@article{Nos08, + Author = {Nosenko, Y. and Wiosna-Sa{\l}yga, G. and Kunitski, M. and Petkova, I. and Singh, A. and Buma, W. J. and Thummel, R. P. and Brutschy, B. and Waluk, J.}, + Date-Added = {2014-05-20 09:16:35 +0000}, + Date-Modified = {2014-05-20 11:50:28 +0000}, + Doi = {10.1002/anie.200801350}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {conical intersection, excited state proton transfer, femtochemistry, photochemistry, tautomerism}, + Number = {32}, + Pages = {6037--6040}, + Publisher = {WILEY-VCH Verlag}, + Title = {Proton transfer with a twist? Femtosecond Dynamics of 7-(2-pyridyl)indole in Condensed Phase and in Supersonic Jets}, + Url = {http://dx.doi.org/10.1002/anie.200801350}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200801350}} + +@article{Fan14, + Author = {Fang, Xinxiu and Wang, Yan and Wang, Dan and Zhao, Guiyan and Zhang, Wenwen and Ren, Aimin and Wang, Haiyu and Xu, Jingwei and Gao, Bing-Rong and Yang, Wei}, + Date-Added = {2014-05-20 09:15:59 +0000}, + Date-Modified = {2014-05-20 11:53:13 +0000}, + Doi = {10.1021/jz402280w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz402280w}, + Journal = {J. Phys. Chem. Lett.}, + Number = {1}, + Pages = {92-98}, + Title = {Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N--H···N Hydrogen Bond}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Volume = {5}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz402280w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz402280w}} + +@article{Kij07, + Abstract = { Excitation of 2-(2`-pyridyl)pyrrole, a molecule with a weak intramolecular + hydrogen bond, leads to proton transfer from the pyrrole to the pyridine + nitrogen atom. The reaction occurs even for a cold molecule isolated + in a molecular beam. The process is highly vibrational-mode-selective. + Only those vibrations that strengthen the hydrogen bond are observed + in the excitation spectrum of the tautomeric emission. On the contrary, + excitation of out-of-plane modes hinders the reaction. Excited-state + intramolecular proton transfer (ESIPT) in the jet occurs via tunneling. + H/D isotope effects of 30--60 or higher are observed, with the values + crucially dependent on the mode of vibrational excitation. }, + Author = {Kijak, M. and Nosenko, Y. and Singh, A. and Thummel, R. P. and Waluk, J.}, + Date-Added = {2014-05-20 09:13:41 +0000}, + Date-Modified = {2014-05-20 09:13:46 +0000}, + Doi = {10.1021/ja068109f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja068109f}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {2738-2739}, + Title = {Mode-Selective Excited-State Proton Transfer in 2-(2'-Pyridyl)pyrrole Isolated in a Supersonic Jet}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja068109f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja068109f}} + +@article{Che07d, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-05-20 09:12:49 +0000}, + Date-Modified = {2014-05-20 09:12:58 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4534-4535}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@article{Lae88, + Abstract = {The femtosecond kinetics associated with intramolecular proton transfer + in the electronically excited state of aromatic molecules is investigated. + The initial enol structure of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is excited by a femtosecond \{UV\} pulse at 315 nm and the + risetime of the emission of the \{HBT\} keto tautomer is studied + by a probe pulse at 630 nm. The observed time constant of 170 $\pm$ + 20 fs is related to the formation of the keto tautomer in non-polar + solvents.}, + Author = {F. Laermer and T. Elsaesser and W. Kaiser}, + Date-Added = {2014-05-20 09:12:37 +0000}, + Date-Modified = {2015-12-04 13:29:57 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {119--124}, + Title = {Femtosecond Spectroscopy of Excited-State Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Volume = {148}, + Year = {1988}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488802860}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(88)80286-0}} + +@article{Coh67, + Abstract = {The -salicylideneanilines studied all luminesce in solution on irradiation + with near-ultraviolet light. The intensity of the emission is very + low at room temperature in most cses{,} but becomes appreciable at + low temperatures ({,} below -100[degree]) even when the solvent is + still fluid. The intensity is greater in polar than in non-polar + solvents. The anils exist in solution in two interconvertible forms; + this is indicated by the presence in the absorption spectrum of two + bands{,} lying in the ultraviolet and visible{,} respectively{,} + the relative intensities of which vary with the experimental conditions. + The emission is the {"}mirror{"} of the long-wavelength absorption + band{,} irrespective of the wavelength of the exciting light. When + the long-wavelength absorption is vanishingly small the result is + an apparently anomalously large Stokes shift. An attempt to find + a long-lived component in the total luminescence was unsuccessful.}, + Author = {Cohen, M. D. and Flavian, S.}, + Date-Added = {2014-05-20 09:12:23 +0000}, + Date-Modified = {2014-05-20 09:12:29 +0000}, + Doi = {10.1039/J29670000317}, + Issue = {0}, + Journal = {J. Chem. Soc. B}, + Pages = {317-321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Topochemistry. Part XXIV. The Luminescence Properties of N-Salicylideneaniline and Related Anils in Solution}, + Url = {http://dx.doi.org/10.1039/J29670000317}, + Year = {1967}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/J29670000317}} + +@article{Als90, + Abstract = {Flash-excitation of degassed solutions of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) in an inert solvent leads to the metastable triplet state of + \{HBT\} and to a cis → trans isomerization of the \{HBT\} keto + tautomer. Both processes proceed from the first excited singlet state + of the \{HBT\} keto tautomer, 1K*. The trans-keto tautomer is not + formed below 150 K, whereas the triplet yield increases at lower + temperatures, like the fluorescence yield. Besides fluorescence, + intersystem crossing and cis → trans isomerization, an additional + deactivation channel of 1K* is proposed in order to explain the different + temperature dependencies of the quantum yields of fluorescence and + cis → trans isomerization. It is suggested that in the singlet + ground state the keto-trans isomer decays by a second-order reaction + to the enol form, 1E, by mutual hydrogen exchange: 2 1Ktr → 2 1Etr + → 2 1Ecis. }, + Author = {Wajih Al-Soufi and Karl H. Grellmann and Bernhard Nickel}, + Date-Added = {2014-05-20 09:12:00 +0000}, + Date-Modified = {2015-12-04 13:30:07 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {6}, + Pages = {609--616}, + Title = {Triplet State Formation and Cis Trans Isomerization in the Excited Singlet State of the Keto Tautomer of 2-(2'-Hydroxyphenyl)benzothiazole}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Volume = {174}, + Year = {1990}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149085495X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(90)85495-X}} + +@article{Loc11, + Author = {S. Lochbrunner and T. Schultz and M. Schmitt and J. P. Shaffer and M. Z. Zgierski and Albert Stolow}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:52 +0000}, + Doi = {10.1063/1.1345876}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; photoelectron spectra; time resolved spectra; excited states; isomerisation; chemical exchanges; nonradiative transitions; ab initio calculations}, + Number = {6}, + Pages = {2519-2522}, + Publisher = {AIP}, + Title = {Dynamics of Excited-State Proton Transfer Systems via Time-Resolved Photoelectron Spectroscopy}, + Url = {http://link.aip.org/link/?JCP/114/2519/1}, + Volume = {114}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/114/2519/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1345876}} + +@article{Loc03, + Abstract = { A detailed analysis of the excited-state intramolecular proton transfer + (ESIPT) of 2-(2`-hydroxyphenyl)benzothiazole and the associated + wave packet motion is presented. It is based on the evolution of + the emission spectrum observed by UV--vis pump--probe absorption + measurements with a cross correlation of 35 fs. The rise of the emission + is delayed by 33 fs and reveals the time the wave packet needs to + evolve along the reaction coordinate. Four decisive molecular motions + and their role during the process are identified by the frequencies + and phases extracted from the oscillatory signal contributions. A + novel model is developed that describes the ESIPT as a ballistic + wave packet motion consisting of three major components:  First, + the H-chelate ring contracts by in-plane bending of the whole molecule, + resulting in an acceleration along the corresponding normal mode. + The time scale of the motion is given by the inertia of the participating + atoms. When the ON distance is sufficiently shortened, the electronic + configuration changes, new bonds are formed, and a new equilibrium + geometry results. The molecule is now displaced with respect to this + geometry and begins to oscillate in those modes that have large projections + on the displacement. The proton is shifted passively toward the nitrogen + by the initial contraction of the ring and stays there because of + the electronic configuration change. }, + Author = {Lochbrunner, Stefan and Wurzer, Alexander J. and Riedle, Eberhard}, + Date-Added = {2014-05-20 09:11:40 +0000}, + Date-Modified = {2014-05-20 09:11:46 +0000}, + Doi = {10.1021/jp035203z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035203z}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10580-10590}, + Title = {Microscopic Mechanism of Ultrafast Excited-State Intramolecular Proton Transfer:  A 30-fs Study of 2-(2`-Hydroxyphenyl)benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035203z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035203z}} + +@article{Lub13, + Author = {Luber, Sandra and Adamczyk, Katrin and Nibbering, Erik T. J. and Batista, Victor S.}, + Date-Added = {2014-05-20 09:10:55 +0000}, + Date-Modified = {2015-12-03 13:49:19 +0000}, + Doi = {10.1021/jp403342w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403342w}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {5269-5279}, + Title = {Photoinduced Proton Coupled Electron Transfer in 2-(2′-Hydroxyphenyl)-Benzothiazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403342w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403342w}} + +@article{Ben13, + Abstract = { The synthesis, structural, and optical properties of a series of + luminescent N-alkylated 2-(2′-hydroxyphenyl)benzimidazole (HBI) + or N-arylated 9,10-phenanthroimidazole (HPI) borate complexes are + described. The optical properties of these complexes as well as their + corresponding ligands were evaluated in solution and the solid state. + Efficient emission in the blue-green region was obtained with quantum + yields up to 91% in CH2Cl2 and 27% in the solid state. These emissions + originate from excited state intramolecular proton transfer (ESIPT) + for the ligands and from a singlet excited state for the borate complexes. + }, + Author = {Benelhadj, Karima and Massue, Julien and Retailleau, Pascal and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2014-05-20 09:10:04 +0000}, + Date-Modified = {2014-05-20 09:10:10 +0000}, + Doi = {10.1021/ol400849a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol400849a}, + Journal = {Org. Lett.}, + Note = {Errata: ibidem, {\bfseries 2014}, \emph{16}, 2298--2298.}, + Number = {12}, + Pages = {2918-2921}, + Title = {2-(2'-Hydroxyphenyl)benzimidazole and 9,10-Phenanthroimidazole Chelates and Borate Complexes: Solution- and Solid-State Emitters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol400849a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol400849a}} + +@article{Su02, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) reaction dynamics + in o-hydroxyacetophenone (OHAP) has been investigated in a supersonic + molecular beam using femtosecond time-resolved multiphoton ionization + mass spectrometry. The observed transients exhibit a biexponential + decay and a rapidly damped oscillation with a period of ∼600 fs. + The combinations of experimental and theoretical results suggested + that the oscillation is due to a coherent vibrational motion that + follows the molecular transformation from the initial enol configuration + to the final keto form during the ESIPT reaction. }, + Author = {Su, Charlene and Lin, Jui-Ying and Hsieh, Re-Ming R. and Cheng, Po-Yuan}, + Date-Added = {2014-05-20 09:09:14 +0000}, + Date-Modified = {2014-05-20 09:09:19 +0000}, + Doi = {10.1021/jp026944n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp026944n}, + Journal = {J. Phys. Chem. A}, + Number = {50}, + Pages = {11997-12001}, + Title = {Coherent Vibrational Motion during the Excited-State Intramolecular Proton Transfer Reaction in o-Hydroxyacetophenone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp026944n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp026944n}} + +@article{Dou96, + Abstract = {In this article we discuss the progress made in understanding intermolecular + and intermolecular reactions of proton (or hydrogen-atom) transfer. + Femtosecond real-time probing, together with spectroscopic studies, + in molecular beams are presented with selected examples of reactions. + Reaction rates, tunneling dynamics and the nature of the reaction + coordinate are examined and related to two-state multidimensional + potential energy surfaces.}, + Author = {Abderrazzak Douhal and Francoise Lahmani and Ahmed H. Zewail}, + Date-Added = {2014-05-20 09:09:05 +0000}, + Date-Modified = {2015-12-04 13:30:30 +0000}, + Doi = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}, + Issn = {0301-0104}, + Journal = {Chem. Phys.}, + Pages = {477--498}, + Title = {Proton-Transfer Reaction Dynamics}, + Url = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Volume = {207}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010496000675}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0301-0104(96)00067-5}} + +@article{Her92, + Author = {Herek, J. L. and Pedersen, S. and Banares, L. and Zewail, A. H.}, + Date-Added = {2014-05-20 09:08:55 +0000}, + Date-Modified = {2014-05-20 09:09:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.463331}, + Journal = {J. Chem. Phys.}, + Number = {12}, + Pages = {9046-9061}, + Title = {Femtosecond Real Time Probing of Reactions. IX. Hydrogen Atom Transfer}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/97/12/10.1063/1.463331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.463331}} + +@article{Nsi86, + Author = {Nishiya, Teruhiko and Yamauchi, Seigo and Hirota, Noboru and Baba, Masaaki and Hanazaki, Ichiro}, + Date-Added = {2014-05-20 09:08:33 +0000}, + Date-Modified = {2014-05-20 09:08:38 +0000}, + Doi = {10.1021/j100280a053}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100280a053}, + Journal = {J. Phys. Chem.}, + Number = {22}, + Pages = {5730-5735}, + Title = {Fluorescence Studies of Intramolecularly Hydrogen-Bonded o-Hydroxyacetophenone, Salicylamide, and Related Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Volume = {90}, + Year = {1986}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100280a053}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100280a053}} + +@article{Hei81, + Author = {Heimbrook, Lou Ann and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:15 +0000}, + Doi = {http://dx.doi.org/10.1063/1.441873}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {5201-5203}, + Title = {Dual fluorescence excitation spectra of methyl salicylate in a free jet}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Volume = {75}, + Year = {1981}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/75/10/10.1063/1.441873}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.441873}} + +@article{Hei83, + Author = {Heimbrook, LouAnn and Kenny, Jonathan E. and Kohler, Bryan E. and Scott, Gary W.}, + Date-Added = {2014-05-20 09:08:05 +0000}, + Date-Modified = {2014-05-20 09:08:10 +0000}, + Doi = {10.1021/j100225a022}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100225a022}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {280-289}, + Title = {Lowest Excited Singlet State of Hydrogen-Bonded Methyl Salicylate}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100225a022}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100225a022}} + +@article{Shy03, + Abstract = {Picosecond time-resolved fluorescence spectroscopy has been applied + to the studies of excited-state intramolecular proton transfer (ESIPT) + dynamics in two 4`-(dialkylamino)-3-hydroxyflavone derivatives + (unsubstituted and substituted at the 6-position) in ethyl acetate + and dichloromethane. In all the studied cases, the fluorescence decay + kinetics of both short-wavelength normal (N*) and long-wavelength + tautomer (T*) bands can be characterized by the same two lifetime + components, which are constant over the all wavelength range of the + emission. In the meantime, the preexponential factor of the short-lifetime + component changes its sign, being positive for the N* and negative + for the T* emission band. Moreover, the two preexponential factors + of the T* emission decay are the same in magnitude but opposite in + sign. These features are characteristic of a fast reversible two-state + ESIPT reaction. Reconstruction of time-resolved spectra allows observing + the evolution of these spectra with the appearance, rapid growth, + and stabilization (in less than 200 ps) of the relative intensities + of the two emission bands. A detailed kinetic model was applied for + the analysis of these data, which involved the determination of radiative + and nonradiative decay rate constants of both N* and T* forms and + of forward and reverse rate constants for transitions between them. + We show that ESIPT reaction in the studied conditions occurs on the + scale of tens of picoseconds and thus is uncoupled with dielectric + relaxations in the solvent occurring at subpicosecond times. Moreover, + the radiative and nonradiative deactivation processes were found + to be much slower than the ESIPT reaction, suggesting that the relative + intensities of the two emission bands are mainly governed by the + ESIPT equilibrium. Therefore, both electrochromic and solvatochromic + effects on the relative intensities of the two emission bands in + 4`-(dialkylamino)-3-hydroxyflavones result from the shifts in the + ESIPT equilibrium.}, + Author = {Shynkar, Vasyl V. and Mely, Yves and Duportail, Guy and Piemont, Etienne and Klymchenko, Andrey S. and Demchenko, Alexander P.}, + Date-Added = {2014-05-20 06:43:27 +0000}, + Date-Modified = {2014-05-20 06:43:31 +0000}, + Doi = {10.1021/jp035855n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035855n}, + Journal = {J. Phys. Chem. A}, + Number = {45}, + Pages = {9522-9529}, + Title = {Picosecond Time-Resolved Fluorescence Studies Are Consistent with Reversible Excited-State Intramolecular Proton Transfer in 4-(Dialkylamino)-3-hydroxyflavones}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035855n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035855n}} + +@article{Bad04b, + Abstract = {We studied the mechanisms of excited-state intramolecular proton transfer + (ESIPT) and ground-state back proton transfer (BPT) in 3-hydroxyflavone + (3HF) at cryogenic temperatures. The focus was on substituents that + change the distribution of electronic density on the chromophore + and their influence on these reaction rates. Shpol'skii spectroscopy + was applied for comparative studies of three compounds:  3HF, 3-hydroxy-4`-methoxyflavone + (3HF-4`OMe), and 2-furyl-3-hydroxychromone (3HC--F). By comparing + the spectral bandwidths with those of deuterated analogues, we could + distinguish the lifetime broadening components in the high-resolution + excitation and emission spectra, from which the time constants of + the ESIPT and BPT reactions were calculated. The time constants for + the ESIPT reaction were 0.093 ps for 3HF, 0.21 ps for 3HF-4`OMe, + and slower than 0.6 ps for 3HC--F. For the same compounds, the BPT + rates were 0.21, 0.47, and >2 ps, respectively. No change in bandwidth + was observed over the temperature range 4--20 K, in agreement with + a tunneling mechanism. Estimates for the barrier heights and proton-transfer + distances are given. In addition, a systematic change in O--H bond + strengths between ground and excited states was calculated from the + isotope effect, observed as the shifts of the 0--0 bands in the + excitation and emission spectra upon deuteration. The substantial + effect of electron donating substituents on the rates of ESIPT and + BPT reactions is in agreement with these changes.}, + Author = {Bader, Arjen N. and Pivovarenko, Vasyl G. and Demchenko, Alexander P. and Ariese, Freek and Gooijer, Cees}, + Date-Added = {2014-05-20 06:43:00 +0000}, + Date-Modified = {2014-05-20 06:43:09 +0000}, + Doi = {10.1021/jp048925e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp048925e}, + Journal = {J. Phys. Chem. B}, + Number = {29}, + Pages = {10589-10595}, + Title = {Excited State and Ground State Proton Transfer Rates of 3-Hydroxyflavone and Its Derivatives Studied by Shpol'skii Spectroscopy: The Influence of Redistribution of Electron Density}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp048925e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp048925e}} + +@article{Ash10, + Author = {Ash, Sankarlal and De, SankarPrasad and Pyne, Santanu and Misra, Ajay}, + Date-Added = {2014-05-20 06:42:38 +0000}, + Date-Modified = {2014-05-20 06:42:48 +0000}, + Doi = {10.1007/s00894-009-0578-y}, + Issn = {1610-2940}, + Journal = {J. Mol. Mod.}, + Keywords = {B3LYP; DFT; Excited state intramolecular proton transfer; 3-hydroxy-flavone; Potential energy}, + Language = {English}, + Number = {5}, + Pages = {831-839}, + Publisher = {Springer-Verlag}, + Title = {Excited State Intramolecular Proton Transfer in 3-Hydroxy Flavone and 5-Hydroxy Flavone: A DFT Based Comparative Study}, + Url = {http://dx.doi.org/10.1007/s00894-009-0578-y}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-009-0578-y}} + +@article{Pot04, + Abstract = {The absorption and fluorescence properties of three monoaza crown + ether (either 15-crown-5 or 18-crown-6 substituted at the 4′-position) + 3-hydroxy- and 3-methoxy-flavone compounds in the presence of protons, + alkali metal and alkaline earth cations are reported. The corresponding + 4′-dimethylamino-flavones were also studied for comparison. All + the compounds protonate in moderate acid (tens of mM H+) with significant + changes in emission only being observed for the 3-methoxy derivatives. + The crown ether compounds bind the alkaline earths with binding constants + of the order of 104 dm3 mol--1 and with two moles of metal + ion being bound at high concentrations.}, + Author = {Xavier Poteau and Ginagunta Saroja and Cathrin Spies and Robert G Brown}, + Date-Added = {2014-05-20 06:42:24 +0000}, + Date-Modified = {2015-12-03 13:49:49 +0000}, + Doi = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {431-439}, + Title = {The Photophysics of Some 3-Hydroxyflavone Derivatives in the Presence of Protons, Alkali Metal and Alkaline Earth Cations}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Volume = {162}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603003004295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1010-6030(03)00429-5}} + +@article{Ito82, + Author = {Itoh, Michiya and Tokumura, Kunihiro and Tanimoto, Yoshifumi and Okada, Yoko and Takeuchi, Hiroshi and Obi, Kinichi and Tanaka, Ikuzo}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:57 +0000}, + Doi = {10.1021/ja00379a017}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00379a017}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Pages = {4146-4150}, + Title = {Time-Resolved and Steady-State Fluorescence Studies of the Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Volume = {104}, + Year = {1982}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00379a017}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00379a017}} + +@article{Ito83, + Author = {Itoh, Michiya and Fujiwara, Yoshihisa}, + Date-Added = {2014-05-20 06:41:44 +0000}, + Date-Modified = {2014-05-20 06:41:59 +0000}, + Doi = {10.1021/j100246a002}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100246a002}, + Journal = {J. Phys. Chem.}, + Number = {23}, + Pages = {4558-4560}, + Title = {Two-Step Laser Excitation Fluorescence Study of the Ground- and Excited-State Proton Transfer in 3-Hydroxyflavone and 3-Hydroxychromone}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100246a002}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100246a002}} + +@article{Cho93, + Author = {Chou, Pi Tai and Martinez, Marty L. and Clements, John H.}, + Date-Added = {2014-05-20 06:41:05 +0000}, + Date-Modified = {2014-05-20 06:41:13 +0000}, + Doi = {10.1021/j100113a024}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100113a024}, + Journal = {J. Phys. Chem.}, + Number = {11}, + Pages = {2618-2622}, + Title = {Reversal of Excitation Behavior of Proton-Transfer vs. Charge-Transfer by Dielectric Perturbation of Electronic Manifolds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100113a024}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100113a024}} + +@article{Mcm84, + Abstract = {The isolated-site low-temperature crystal matrix (dilute solutions + in heptane and in octane) ( Shpol ' skii matrix) is shown to be operative + for the spectroscopic study of 3- hydroxyflavone luminescence. The + observed luminescence is demonstrated to be unique proton-transfer + fluorescence from the excited tautomer. A separate study at higher + concentrations of aggregated molecule luminescence and excitation + spectra distinguishes these for 3- hydroxyflavone from isolated-molecule + spectra. The application of the Shpol ' skii matrix low-temperature + spectroscopy technique is suggested for other large heteroaromatic + molecules, such as biomolecules containing polar groups that impart + low solubility in nonaqueous solvents.}, + Author = {McMorrow, D and Kasha, M}, + Date-Added = {2014-05-20 06:40:40 +0000}, + Date-Modified = {2014-05-20 06:40:47 +0000}, + Eprint = {http://www.pnas.org/content/81/11/3375.full.pdf+html}, + Journal = {Proc. Natl. Acad. Sci. USA}, + Number = {11}, + Pages = {3375-3378}, + Title = {Proton-Transfer Spectroscopy of 3-Hydroxyflavone in an Isolated-Site Crystal Matrix}, + Url = {http://www.pnas.org/content/81/11/3375.abstract}, + Volume = {81}, + Year = {1984}, + Bdsk-Url-1 = {http://www.pnas.org/content/81/11/3375.abstract}} + +@article{Fel82, + Author = {Felker, P. M. and Lambert, Wm. R. and Zewail, A. H.}, + Date-Added = {2014-05-20 06:39:12 +0000}, + Date-Modified = {2014-05-20 06:39:22 +0000}, + Doi = {http://dx.doi.org/10.1063/1.443943}, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {1603-1605}, + Title = {Picosecond Excitation of Jet Cooled Hydrogen Bonded Systems: Dispersed Fluorescence and Time Resolved Studies of Methyl Salicylate}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/77/3/10.1063/1.443943}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.443943}} + +@article{Sen79, + Abstract = {The yellow-green luminescence of 3-hydroxyflavone and quercetin at + room temperature in solution arises from a tautomer of the molecules + produced by excited state proton-transfer across a barrier in the + double-minimum hydrogen-bonding potential. At 77 K in 2-methylbutane + rigid matrix, a normal UV-violet fluorescence is observed in correspondence + with the \{UV\} absorption. Excitation spectra and deuteration effects + confirm the mechanism.}, + Author = {Pradeep K. Sengupta and Michael Kasha}, + Date-Added = {2014-05-20 06:38:57 +0000}, + Date-Modified = {2014-05-20 06:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {382-385}, + Title = {Excited State Proton-Transfer Spectroscopy of 3-Hydroxyflavone and Quercetin}, + Url = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Volume = {68}, + Year = {1979}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479872218}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)87221-8}} + +@article{Lah97, + Abstract = { The influence of methyl and methoxy substitution in the para position + of the phenolic OH functional group on the intramolecular proton-transfer + properties of electronically excited salicylic acid (ESIPT) has been + investigated both in solution and in the isolated gas-phase conditions + provided by supersonic cooling. The dual fluorescence observed for + 5-methylsalicylic acid (5-MeSA) in alkane solutions has been attributed + for its blue part to the excited tautomer resulting from the intramolecular + proton-transfer process and for its UV component to the dimer. A + single fluorescence emission peaking at 400 nm is observed in alkane + solutions of 5-methoxysalicylic acid (5-MeOSA). In the presence of + proton acceptors such as diethyl ether, the 5-MeSA solution emits + only in the blue region while 5-MeOSA exhibits two fluorescence bands + at 400 and 475 nm. This behavior shows that the ESIPT process is + promoted by complexation with proton-accepting molecules. In the + supersonic expansion, the excitation and dispersed emission spectra + of 5-MeSA are very similar to those previously observed for unsubstituted + salicylic acid and show that the ESIPT mechanism takes place without + barrier, in agreement with the model of a distorted potential surface + in the excited state. In contrast, the 5-MeOSA excitation and dispersed + fluorescence spectra present a mirror-image relationship that indicates + that the molecule keeps a similar geometry in the ground and excited + state. In this case the ESIPT reaction is prevented. Complexation + with diethyl ether and acetone does not give rise to a dual fluorescence + as in solutions but results in a broad emission extending toward + the visible. This result may be explained by a modification of the + excited potential energy surface along the tautomerization coordinate + without introducing an energy barrier in the proton-transfer reaction. + }, + Author = {Lahmani, F. and Zehnacker-Rentien, A.}, + Date-Added = {2014-05-20 06:37:22 +0000}, + Date-Modified = {2014-05-20 06:37:27 +0000}, + Doi = {10.1021/jp9712516}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9712516}, + Journal = {J. Phys. Chem. A}, + Number = {35}, + Pages = {6141-6147}, + Title = {Effect of Substitution on the Photoinduced Intramolecular Proton Transfer in Salicylic Acid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Volume = {101}, + Year = {1997}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9712516}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9712516}} + +@article{Bis95c, + Author = {Bisht, Prem B. and Petek, Hrvoje and Yoshihara, Keitaro and Nagashima, Umpei}, + Date-Added = {2014-05-20 06:37:00 +0000}, + Date-Modified = {2014-05-20 06:37:10 +0000}, + Doi = {http://dx.doi.org/10.1063/1.470565}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5290-5307}, + Title = {Excited State Enol-Keto Tautomerization in Salicylic Acid: A Supersonic Free Jet Study}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Volume = {103}, + Year = {1995}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/13/10.1063/1.470565}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470565}} + +@article{Muh96, + Abstract = {Resonant two-color photoionization spectroscopy has been used for + the first time to study a compound which exhibits an enol → keto + reaction after electronic excitation. Detecting only photoelectrons + with zero kinetic energy (ZEKE), we observe two energy thresholds + for ionization from selected vibronic levels of the jet-cooled molecule. + The thresholds are assigned to the excited enol and keto forms. The + implications for the ultrafast time-resolved spectroscopy of the + reaction are discussed.}, + Author = {A. Muhlpfordt and U. Even and N.P. Ernsting}, + Date-Added = {2014-05-20 06:31:50 +0000}, + Date-Modified = {2014-05-20 06:31:55 +0000}, + Doi = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {178-184}, + Title = {Zero-Kinetic-Energy Photoelectron Spectroscopy and Excited-State Intramolecular Proton Transfer in a Double Benzoxazole}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Volume = {263}, + Year = {1996}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261496011840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0009-2614(96)01184-0}} + +@article{Pad13c, + Author = {Patil, V. S. and Padalkar, V. S. and Tathe, A. B. and Gupta, V. D. and Sekar, N.}, + Date-Added = {2014-05-20 06:02:03 +0000}, + Date-Modified = {2014-05-20 06:02:08 +0000}, + Journal = {J. Fluoresc.}, + Pages = {1019-1029}, + Volume = {23}, + Year = {2013}} + +@article{Pad13b, + Author = {Padalkar, V. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:41 +0000}, + Date-Modified = {2014-05-20 06:01:51 +0000}, + Journal = {Proc. Comput. Sci.}, + Pages = {797-805}, + Volume = {18}, + Year = {2013}} + +@article{Wan09, + Author = {Wang, R. and Liu, D. and Xu, K. and Li, J.}, + Date-Added = {2014-05-20 06:01:23 +0000}, + Date-Modified = {2014-05-20 06:01:26 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {61-69}, + Volume = {205}, + Year = {2009}} + +@article{Pad14, + Author = {Padalkar, V. S. and Ramasami, P. and Sekar, N.}, + Date-Added = {2014-05-20 06:01:02 +0000}, + Date-Modified = {2014-05-20 06:01:08 +0000}, + Journal = {J. Luminesc.}, + Pages = {527-538}, + Volume = {146}, + Year = {2014}} + +@article{Rod05b, + Author = {Rodembusch, F. S. and Leusin, F. P. and da Costa Medina, L. F. and Brandelli, A. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:33 +0000}, + Date-Modified = {2014-05-20 06:00:44 +0000}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {254-259}, + Volume = {4}, + Year = {2005}} + +@article{Rod07b, + Author = {Rodembusch, F. S. and Leusin, F. P. and Campo, L. F. and Stefani, V.}, + Date-Added = {2014-05-20 06:00:07 +0000}, + Date-Modified = {2014-05-20 06:00:16 +0000}, + Journal = {J. Luminesc.}, + Pages = {728-734}, + Volume = {126}, + Year = {2007}} + +@article{Rod05, + Author = {Rodembusch, F. S. and Leusin, F. P. and Bordignon, L. B. and Gallas, M. R. and Stefani, V.}, + Date-Added = {2014-05-20 05:59:45 +0000}, + Date-Modified = {2014-05-20 05:59:49 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {81-92}, + Volume = {173}, + Year = {2005}} + +@article{Seo05, + Author = {Seo, J. and Kim, S. and Park, S. and Park, S. Y.}, + Date-Added = {2014-05-20 05:59:07 +0000}, + Date-Modified = {2014-05-20 05:59:21 +0000}, + Journal = {Bull. Korean. Chem. Soc.}, + Pages = {1706-1710}, + Volume = {26}, + Year = {2005}} + +@article{Cat92, + Author = {Catalan, J. and Mena, E. and Meutermans, W. and Elguero, J.}, + Date-Added = {2014-05-16 10:22:45 +0000}, + Date-Modified = {2014-05-16 10:22:55 +0000}, + Doi = {10.1021/j100188a013}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100188a013}, + Journal = {J. Phys. Chem.}, + Number = {9}, + Pages = {3615-3621}, + Title = {Solvatochromism of a typical merocyanine: stilbazolium betaine and its 2,6-di-tert-butyl derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100188a013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100188a013}} + +@article{Che14, + Author = {Chen, Kathy J. and Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2014-05-15 11:31:27 +0000}, + Date-Modified = {2014-05-15 11:31:37 +0000}, + Doi = {10.1021/jp412071e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp412071e}, + Journal = {J. Phys. Chem. C}, + Number = {8}, + Pages = {4334-4345}, + Title = {Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Volume = {118}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp412071e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp412071e}} + +@article{Sak05b, + Author = {Sakai, Ken Ichi and Tsuzuki, Takeo and Itoh, Yoshihiro and Ichikawa, Musubu and Taniguchi, Yoshio}, + Date-Added = {2014-05-14 14:49:02 +0000}, + Date-Modified = {2015-12-04 11:44:03 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1868885}, + Eid = 081103, + Journal = {Appl. Phys. Lett.}, + Number = {8}, + Pages = {081103}, + Title = {Using proton-transfer laser dyes for organic laser diodes}, + Url = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Volume = {86}, + Year = {2005}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/86/8/10.1063/1.1868885}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1868885}} + +@article{Par05, + Author = {Park, Sanghyuk and Kwon, Oh-Hoon and Kim, Sehoon and Park, Sangwoo and Choi, Moon-Gun and Cha, Myoungsik and Park, Soo Young and Jang, Du-Jeon}, + Date-Added = {2014-05-14 14:45:18 +0000}, + Date-Modified = {2014-05-14 14:45:31 +0000}, + Doi = {10.1021/ja0508727}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0508727}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16011371}, + Number = {28}, + Pages = {10070-10074}, + Title = {Imidazole-Based Excited-State Intramolecular Proton-Transfer Materials:  Synthesis and Amplified Spontaneous Emission from a Large Single Crystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0508727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0508727}} + +@article{Che12d, + Abstract = {By using the substituent effect to tune the palladium(ii)-involved reactivity{,} a new probe is found to respond quantitatively to Pd(ii). Unexpectedly{,} the probe gave an emission band in the desirable near-infrared (NIR) region (780 nm){,} thus providing the first NIR sensor for palladium detection.}, + Author = {Chen, Weihua and Wright, Brian D. and Pang, Yi}, + Date-Added = {2014-05-14 14:42:48 +0000}, + Date-Modified = {2014-05-14 14:43:03 +0000}, + Doi = {10.1039/C2CC30240C}, + Issue = {32}, + Journal = {Chem. Commun.}, + Pages = {3824-3826}, + Publisher = {The Royal Society of Chemistry}, + Title = {Rational design of a NIR-emitting Pd(ii) sensor via oxidative cyclization to form a benzoxazole ring}, + Url = {http://dx.doi.org/10.1039/C2CC30240C}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC30240C}} + +@article{Pat13, + Author = {Vikas S. Patil and Vikas S. Padalkar and Abhinav B. Tathe and N. Sekar}, + Date-Added = {2014-05-14 14:40:20 +0000}, + Date-Modified = {2014-05-14 14:40:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT}, + Number = {3}, + Pages = {507 - 517}, + Title = {ESIPT-inspired benzothiazole fluorescein: Photophysics of microenvironment pH and viscosity}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Volume = {98}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001083}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.03.019}} + +@misc{zzz-clr-3, + Date-Added = {2014-05-05 16:35:08 +0000}, + Date-Modified = {2014-05-05 16:35:08 +0000}, + Note = {These values are the cLR-LR fluorescence energy differences determined on optimal LR geometries.}} + +@misc{zzz-clr-2, + Date-Added = {2014-04-17 12:16:23 +0000}, + Date-Modified = {2014-04-17 12:16:23 +0000}, + Note = {Note that for butadiene, the first excited-state is not planar, but this contraint was applied to avoid problematic convergence of the calculations.}} + +@article{Cha14, + Author = {Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-04-15 06:58:51 +0000}, + Date-Modified = {2014-07-01 15:27:56 +0000}, + Doi = {10.1007/s00214-014-1456-y}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {BORICO; Dyes; Vibronic effects; Time-dependent density functional theory}, + Language = {English}, + Number = {3}, + Pages = {1456}, + Publisher = {Springer Berlin Heidelberg}, + Title = {Optical Signatures of Borico Dyes: a TD-DFT Analysis}, + Url = {http://dx.doi.org/10.1007/s00214-014-1456-y}, + Volume = {133}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-014-1456-y}} + +@article{Jac11f, + Author = {Jacquemin, Denis}, + Date-Added = {2014-04-10 08:54:46 +0000}, + Date-Modified = {2014-04-10 08:54:55 +0000}, + Doi = {10.1021/jp200940x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp200940x}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2442-2445}, + Title = {New Cyanine Dyes or Not? Theoretical Insights for Model Chains}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp200940x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp200940x}} + +@article{Bou14, + Author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2014-04-08 13:39:13 +0000}, + Date-Modified = {2014-04-08 13:39:25 +0000}, + Doi = {10.1021/ct401101u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct401101u}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {1212-1218}, + Title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe--Salpeter Approach}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct401101u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct401101u}} + +@article{Jor12, + Author = {Jorgensen, William L. and Schyman, Patric}, + Date-Added = {2014-03-28 07:47:08 +0000}, + Date-Modified = {2014-03-28 07:48:17 +0000}, + Doi = {10.1021/ct300180w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300180w}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3895-3901}, + Title = {Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300180w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300180w}} + +@article{dalton, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebjorn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, Pal and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H\"attig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and Hoyvik, Ida-Marie and Iozzi, Maria Francesca and Jansik, Branislav and Jensen, Hans Jorgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, Jogvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Thogersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:12:27 +0000}, + Date-Modified = {2020-01-22 14:21:05 +0100}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Number = {3}, + Pages = {269--284}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Jon96, + Author = {Jonsson, Dan and Norman, Patrick and Luo, Yi and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:11:49 +0000}, + Date-Modified = {2014-03-26 10:12:00 +0000}, + Doi = {http://dx.doi.org/10.1063/1.471911}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {581-587}, + Title = {Response theory for static and dynamic polarizabilities of excited states}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Volume = {105}, + Year = {1996}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/105/2/10.1063/1.471911}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.471911}} + +@article{Dal13, + Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H\"attig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans}, + Date-Added = {2014-03-26 10:10:41 +0000}, + Date-Modified = {2020-01-23 15:32:59 +0100}, + Doi = {10.1002/wcms.1172}, + Issn = {1759-0884}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {n/a--n/a}, + Title = {The Dalton Quantum Chemistry Program System}, + Url = {http://dx.doi.org/10.1002/wcms.1172}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}} + +@article{Sad91, + Author = {Sadlej, AndrzejJ.}, + Date-Added = {2014-03-26 10:09:19 +0000}, + Date-Modified = {2014-03-26 10:09:27 +0000}, + Doi = {10.1007/BF01127101}, + Issn = {0040-5744}, + Journal = {Theor. Chim. Acta}, + Keywords = {Polarized basis sets; Molecular electric properties; Dipole moments and polarizabilities of the second-row hydrides; Basis set polarization approach}, + Language = {English}, + Number = {2}, + Pages = {123-140}, + Publisher = {Springer-Verlag}, + Title = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties}, + Url = {http://dx.doi.org/10.1007/BF01127101}, + Volume = {79}, + Year = {1991}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF01127101}} + +@article{Ruu04, + Author = {Ruud, Kenneth and Mennucci Benedetta and Cammi Roberto and Frediani Luca}, + Date-Added = {2014-03-26 10:06:29 +0000}, + Date-Modified = {2014-03-26 10:07:07 +0000}, + Issue = {3}, + Journal = {J. Comput. Methods Sc. Eng.}, + Pages = {381--397}, + Title = {The calculation of excited-state polarizabilities of solvated molecules}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {4}, + Year = {2004}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Fer10, + Author = {Ferrighi, Lara and Frediani, Luca and Ruud, Kenneth}, + Date-Added = {2014-03-26 10:05:12 +0000}, + Date-Modified = {2014-03-26 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3291026}, + Eid = {024107}, + Journal = {J. Chem. Phys.}, + Pages = {024107}, + Title = {Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/132/2/10.1063/1.3291026}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3291026}} + +@article{Gup10, + Author = {Gupta, Kartick and Ghanty, Tapan K. and Ghosh, Swapan K.}, + Date-Added = {2014-03-26 10:04:11 +0000}, + Date-Modified = {2014-03-26 10:04:25 +0000}, + Doi = {10.1039/B916502A}, + Issue = {12}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2929--2934}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state polarizabilities of methanol clusters}, + Url = {http://dx.doi.org/10.1039/B916502A}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B916502A}} + +@article{Car13, + Author = {Caricato, Marco}, + Date-Added = {2014-03-26 10:01:59 +0000}, + Date-Modified = {2014-03-26 10:02:28 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4821087}, + Eid = 114103, + Journal = {J. Chem. Phys.}, + Pages = {114103}, + Title = {Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/11/10.1063/1.4821087}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4821087}} + +@article{Fis12, + Author = {Fi{\v{s}}anov{\'a}, Jana and {\v C}ernu{\v s}{\'a}k, Ivan and Kell{\"o}, Vladim{\'\i}r}, + Date-Added = {2014-03-26 09:59:54 +0000}, + Date-Modified = {2014-03-26 10:00:07 +0000}, + Doi = {10.1007/s00894-012-1477-1}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {α,β-unsaturated carbonyl group; Biological activity; Dipole moments and polarizabilities; 2-cyclopenten-1-one; Electronic excited states; Model IR spectra; Vertical and adiabatic excitation energies}, + Language = {English}, + Number = {10}, + Pages = {4751--4759}, + Publisher = {Springer-Verlag}, + Title = {Ab initio calculations of molecular properties of low--lying electronic states of 2--cyclopenten--1--one -- link with biological activity}, + Url = {http://dx.doi.org/10.1007/s00894-012-1477-1}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-012-1477-1}} + +@article{Pas12, + Author = {Pa{\v s}teka, Luk{\'a}{\v s} F. and Melicher{\v c}{\'\i}k, Miroslav and Neogr{\'a}dy, Pavel and Urban, Miroslav}, + Date-Added = {2014-03-26 09:59:32 +0000}, + Date-Modified = {2019-08-19 14:07:18 +0200}, + Doi = {10.1080/00268976.2012.668970}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268976.2012.668970}, + Journal = {Mol. Phys.}, + Number = {18}, + Pages = {2219--2237}, + Title = {CASPT2 and CCSD(T) Calculations of Dipole Moments and Polarizabilities of Acetone in Excited States}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Volume = {110}, + Year = {2012}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.668970}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268976.2012.668970}} + +@article{Plu12, + Author = {Pluta, T. and Kolaski, M. and Medved', M. and Budz{\'a}k, {\v S}.}, + Date-Added = {2014-03-26 09:58:03 +0000}, + Date-Modified = {2014-03-26 09:58:45 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {24--29}, + Title = {Dipole moment and polarizability of the low-lying excited states of uracil}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Volume = {546}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412008226}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2012.07.032}} + +@article{Pon83, + Author = {Ponder, M. and Mathies, R.}, + Date-Added = {2014-03-26 09:57:32 +0000}, + Date-Modified = {2014-03-26 09:58:58 +0000}, + Doi = {10.1021/j150643a010}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j150643a010}, + Journal = {J. Phys. Chem.}, + Number = {25}, + Pages = {5090--5098}, + Title = {Excited-state polarizabilities and dipole moments of diphenylpolyenes and retinal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Volume = {87}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j150643a010}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j150643a010}} + +@article{Mar13, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2014-03-26 09:56:36 +0000}, + Date-Modified = {2014-03-26 09:56:51 +0000}, + Doi = {10.1021/ct400329u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400329u}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {3649--3659}, + Title = {Uniform Treatment of Solute--Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400329u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400329u}} + +@article{Rei94, + Author = {Reichardt, Christian}, + Date-Added = {2014-03-26 09:56:11 +0000}, + Date-Modified = {2014-03-26 09:56:26 +0000}, + Doi = {10.1021/cr00032a005}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00032a005}, + Journal = {Chem. Rev.}, + Number = {8}, + Pages = {2319--2358}, + Title = {Solvatochromic Dyes as Solvent Polarity Indicators}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Volume = {94}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00032a005}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00032a005}} + +@article{Bub97, + Author = {Bublitz, Gerold U. and Boxer, Steven G.}, + Date-Added = {2014-03-26 09:54:24 +0000}, + Date-Modified = {2014-03-26 09:54:48 +0000}, + Journal = {Ann. Rev. Phys. Chem.}, + Pages = {213--242}, + Title = {Stark spectroscopy: applications in chemistry, biology, and materials science}, + Url = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}, + Volume = {48}, + Year = {1997}, + Bdsk-Url-1 = {http://iospress.metapress.com/content/P2LB5GG2UCNHEQ8U}} + +@article{Li10b, + Abstract = {Density functional theory is now the method of choice for calculating the electronic structure of complex systems{,} and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange-correlation energy. In the present paper we consider TDDFT calculations of electronic excitation energies and oscillator strengths. We show that the M06-2X and M08-HX density functionals perform as well as and better than the range-separated CAM-B3LYP functional for charge transfer excitations with intermediate spatial overlap but have better performance for bond energies{,} noncovalent interactions{,} and chemical reaction barrier heights for representative systems; we conclude that M06-2X and M08-HX should be preferred for studies requiring the exploration of potential energy surfaces as well as electronic excitation energies{,} provided that those excitations with the longest-range charge transfer are excluded.}, + Author = {Li, Ruifang and Zheng, Jingjing and Truhlar, Donald G.}, + Date-Added = {2014-03-20 07:15:34 +0000}, + Date-Modified = {2014-05-05 16:21:28 +0000}, + Doi = {10.1039/C0CP00549E}, + Issue = {39}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {12697--12701}, + Publisher = {The Royal Society of Chemistry}, + Title = {Density Functional Approximations for Charge Transfer Excitations with Intermediate Spatial Overlap}, + Url = {http://dx.doi.org/10.1039/C0CP00549E}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP00549E}} + +@article{Chi14a, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Mennucci, Benedetta and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2014-03-11 16:11:00 +0000}, + Date-Modified = {2014-03-11 16:11:00 +0000}, + Doi = {10.1021/ct4009848}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4009848}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {805-815}, + Title = {Optical Signatures of OBO Fluorophores: A Theoretical Analysis}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4009848}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4009848}} + +@article{Lau14, + Author = {Laurent, A. D. and Adamo, C. and Jacquemin, D.}, + Date-Added = {2014-03-10 13:59:52 +0000}, + Date-Modified = {2014-06-26 09:08:16 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {28}, + Pages = {14334--14356}, + Title = {Dye Chemistry with Time-Dependent Density Functional Theory}, + Volume = {16}, + Year = {2014}} + +@article{Sin87, + Author = {Sinha, H. K. and Dogra, S. K. and Krishnamurthy, M.}, + Date-Added = {2014-03-09 09:10:30 +0000}, + Date-Modified = {2014-03-09 09:11:41 +0000}, + Journal = {Bull. Chem. Soc. Jpn.}, + Pages = {4401--4407}, + Title = {Excited-State and Ground-State Proton-Transfer Reactions in 5-Aminoindole}, + Volume = {60}, + Year = {1987}} + +@article{Sen00, + Author = {Bidisa Sengupta and Jayanti Guharay and Pradeep K Sengupta}, + Date-Added = {2014-03-06 15:39:30 +0000}, + Date-Modified = {2014-03-06 15:39:48 +0000}, + Doi = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Low temperature emission}, + Number = {6}, + Pages = {1213--1221}, + Title = {Luminescence behaviour of 5-hydroxyindole in different environments}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Volume = {56}, + Year = {2000}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142599002747}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(99)00274-7}} + +@article{Jen98b, + Abstract = {Electropolymerisation of the 5-substituted indole monomers{,} 5-cyanoindole{,} indole-5-carboxylic acid{,} 5-chloroindole{,} 5-bromoindole and 5-methoxyindole results in a redox-active film consisting of a cyclic trimer and chains of linked cyclic trimer (polymer). The monomer{,} trimer and polymer species are fluorescent and have been studied using steady state fluorescence spectroscopy in solution at room temperature. The excitation and emission spectra of the trimer species show a significant shift to longer wavelength compared to the monomer{,} consistent with the greater extent of electron delocalisation. The emission properties of the 5-substituted indole monomers are very dependent upon solvent polarity and the nature of the 5-substituent; in contrast{,} the trimer species show little dependence. Controlling the electrochemical conditions allows variation of the relative proportions of trimer and polymer species. The excitation and emission spectra of the polymer species are shifted to longer wavelength{,} are broader and are of lower intensity than those of the trimer.}, + Author = {Jennings, Peter and Jones, Anita C. and Mount, Andrew R.}, + Date-Added = {2014-03-06 15:21:23 +0000}, + Date-Modified = {2014-03-06 15:21:34 +0000}, + Doi = {10.1039/A806721J}, + Issue = {24}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {3619-3624}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescence properties of electropolymerised 5-substituted indoles in solution}, + Url = {http://dx.doi.org/10.1039/A806721J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A806721J}} + +@phdthesis{Sun74, + Author = {Sun, M.}, + Date-Added = {2014-03-06 12:44:55 +0000}, + Date-Modified = {2014-03-06 12:45:46 +0000}, + School = {Texas Tech University}, + Title = {The excited state dipole moments and high resolution luminescence spectroscopy of indoles}, + Year = {1974}} + +@article{Uch02b, + Abstract = {Nine 5-substituted benzofurazans including the non-substituted benzofurazan were synthesized{,} and measurements of the fluorescence{,} photolysis{,} transient absorption{,} and time-resolved thermal lensing signal were performed in order to understand the relaxation processes of these compounds. The results indicated that the main relaxation process was a photoreaction from an excited singlet state and the rate of the primary bond cleavage in the excited state tended to increase in the compound in which the S2 ? S0 absorption band is located close to the S1 ? S0 absorption band. These results suggest that the reactive state might be the S2 state{,} and that the interaction between the S1 and S2 states promotes the photoreaction. The separation of the S1 state from the S2 state decreases the rate of photoreaction{,} resulting in an increase in the [capital Phi]f values. The [capital Phi]f values of the 5-substituted benzofurazans in cyclohexane and acetonitrile were compared with their [capital Delta]E(S1{,} S2) (energy gap between the S1 and S2 states) values calculated by using a combination of AM1(EXCITED) and AM1-CAS/CI(CI = 6) for geometric optimization and calculation of the energy levels{,} respectively. The [capital Delta]E(S1{,} S2) values correlated well with the [capital Phi]f values in each solvent{,} thus enabling us to predict the fluorescence properties of the 5-substituted benzofurazans based on their chemical structures.}, + Author = {Uchiyama, Seiichi and Takehira, Kazuyuki and Kohtani, Shigeru and Santa, Tomofumi and Nakagaki, Ryoichi and Tobita, Seiji and Imai, Kazuhiro}, + Date-Added = {2014-03-06 09:23:43 +0000}, + Date-Modified = {2014-03-06 09:23:50 +0000}, + Doi = {10.1039/B202367A}, + Issue = {18}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4514-4522}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical study of 5-substituted benzofurazan compounds as fluorogenic probes}, + Url = {http://dx.doi.org/10.1039/B202367A}, + Volume = {4}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B202367A}} + +@article{Duu61, + Author = {van Duuren, B. L.}, + Date-Added = {2014-03-06 09:14:45 +0000}, + Date-Modified = {2014-03-06 09:15:12 +0000}, + Doi = {10.1021/jo01066a079}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo01066a079}, + Journal = {J. Org. Chem.}, + Number = {8}, + Pages = {2954--2960}, + Title = {Solvent Effects in the Fluorescence of Indole and Substituted Indoles1}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Volume = {26}, + Year = {1961}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo01066a079}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo01066a079}} + +@article{Pap08, + Author = {Pappenfus, Ted M. and Hermanson, Bethany J. and Helland, Tyler J. and Lee, Garett G. W. and Drew, Steven M. and Mann, Kent R. and McGee, Kari A. and Rasmussen, Seth C.}, + Date-Added = {2014-02-27 08:05:07 +0000}, + Date-Modified = {2014-02-27 08:05:14 +0000}, + Doi = {10.1021/ol8002018}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8002018}, + Journal = {Org. Lett.}, + Note = {PMID: 18348567}, + Number = {8}, + Pages = {1553-1556}, + Title = {Reduced Band Gap Dithieno[3,2-b:2`,3`-d]pyrroles: New n-Type Organic Materials via Unexpected Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8002018}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8002018}} + +@article{Xia05, + Author = {Xiao, Kai and Liu, Yunqi and Qi, Ting and Zhang, Wei and Wang, Fang and Gao, Jianhua and Qiu, Wenfeng and Ma, Yongqiang and Cui, Guanglei and Chen, Shiyan and Zhan, Xiaowei and Yu, Gui and Qin, Jingui and Hu, Wenping and Zhu, Daoben}, + Date-Added = {2014-02-27 07:58:30 +0000}, + Date-Modified = {2014-02-27 07:58:38 +0000}, + Doi = {10.1021/ja052816b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja052816b}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 16173758}, + Number = {38}, + Pages = {13281-13286}, + Title = {A Highly Ï€-Stacked Organic Semiconductor for Field-Effect Transistors Based on Linearly Condensed Pentathienoacene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Volume = {127}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja052816b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja052816b}} + +@article{Yan14, + Author = {Yanai, Naoyuki and Mori, Takamichi and Shinamura, Shoji and Osaka, Itaru and Takimiya, Kazuo}, + Date-Added = {2014-02-26 16:28:38 +0000}, + Date-Modified = {2014-02-27 16:32:06 +0000}, + Doi = {10.1021/ol403234q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403234q}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {240-243}, + Title = {Dithiophene-Fused Tetracyanonaphthoquinodimethanes (DT-TNAPs): Synthesis and Characterization of Ï€-Extended Quinoidal Compounds for n-Channel Organic Semiconductor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403234q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403234q}} + +@article{Sun14, + Author = {Sun, H. and Autschbach, J.}, + Date-Added = {2014-02-22 02:40:24 +0000}, + Date-Modified = {2014-07-15 08:13:07 +0000}, + Journal = jctc, + Owner = {jochena}, + Pages = {1035--1047}, + Timestamp = {2014.01.28}, + Title = {Electronic energy gaps for $\pi$-conjugated oligomers and polymers calculated with density functional theory}, + Url = {http://dx.doi.org/10.1021/ct4009975}, + Volume = {10}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct4009975}} + +@misc{zzz-clr-1, + Date-Added = {2014-02-19 10:45:57 +0000}, + Date-Modified = {2014-02-19 10:45:57 +0000}, + Note = {We have used ethylene as test molecule. We have first checked that the computed forces actually corresponded to numerical derivatives of the cLR performed by hand. Next we have performed a manual scan of the double bond length with vertical cLR and confirmed that the minimal point was indeed the one reached at the end of the corresponding geometry optimization.}} + +@article{Gle13, + Author = {Gledhill, Jonathan D. and Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2014-02-15 12:22:27 +0000}, + Date-Modified = {2014-02-15 12:22:35 +0000}, + Doi = {10.1021/ct400592a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400592a}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {4414-4420}, + Title = {Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400592a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400592a}} + +@misc{zzz-clr-7, + Date-Added = {2014-02-11 15:32:57 +0000}, + Date-Modified = {2014-09-25 09:32:19 +0000}, + Note = {Those calculations have been performed with the 6-311+G(2d,p) atomic basis set, considering PBE0/6-31G(d) geometries and varying the functional used to determine the vertical emission energies.}} + +@article{Ban85c, + Author = {Banerjee, A. and Adams, N. and Simons, J. and Shepard, R.}, + Date-Added = {2014-02-11 15:29:24 +0000}, + Date-Modified = {2014-02-11 15:30:15 +0000}, + Journal = JPC, + Pages = {52--57}, + Title = {Search for Stationary Points on Surfaces}, + Volume = 89, + Year = 1985} + +@article{Chi14b, + Author = {Chibani, Siwar and Laurent, Adele D. and Blondel, Aymeric and Mennucci, Benedetta and Jacquemin, Denis}, + Date-Added = {2014-02-11 15:09:17 +0000}, + Date-Modified = {2014-05-11 10:51:57 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1848-1851}, + Title = {Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model}, + Volume = {10}, + Year = {2014}} + +@article{Shi10c, + Abstract = { In this paper we present the synthesis, structures, characterization, and applications to field-effect transistors (FETs) of naphtho[1,2-b:5,6-b′]dithiophene (NDT) and -diselenophene (NDS) derivatives. Treatment of 1,5-dichloro-2,6-diethynylnaphthalenes, easily derived from commercially available 2,6-dihydroxynaphthalene, with sodium chalcogenide afforded a straightforward access to NDTs and NDSs including the parent and dioctyl and diphenyl derivatives. Physicochemical evaluations of NDT and NDS derivatives showed that these heteroarenes have a similar electronic structure with isomeric [1]benzothieno[2,3-b][1]benzothiophene (BTBT) and [1]benzoselenopheneno[2,3-b][1]benzoselenophene (BSBS) derivatives, respectively. Although attempts to fabricate solution-processed field-effect transistors (FETs) with soluble dioctyl-NDT (C8-NDT) and -NDS (C8-NDS) failed, diphenyl derivatives (DPh-NDT and DPh-NDS) afforded vapor-processed FETs showing field-effect mobility as high as 0.7 cm2 V--1 s--1. These results indicated that NDT and NDS are new potential heteroarene core structures for organic semiconducting materials. }, + Author = {Shinamura, Shoji and Miyazaki, Eigo and Takimiya, Kazuo}, + Date-Added = {2014-02-07 16:44:27 +0000}, + Date-Modified = {2014-02-27 16:32:31 +0000}, + Doi = {10.1021/jo902545a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo902545a}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1228-1234}, + Title = {Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b′]dithiophene and -diselenophene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo902545a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo902545a}} + +@article{Lee13, + Abstract = { Proton transfer is one of the most important elementary reactions + in chemistry and biology. The role of proton in the course of proton + transfer, whether it is active or passive, has been the subject of + intense investigations. Here we demonstrate the active role of proton + in the excited state intramolecular proton transfer (ESIPT) of 10-hydroxybenzo[h]quinoline + (HBQ). The ESIPT of HBQ proceeds in 12 $\pm$ 6 fs, and the rate is slowed + down to 25 $\pm$ 5 fs for DBQ where the reactive hydrogen is replaced + by deuterium. The results are consistent with the ballistic proton + wave packet transfer within the experimental uncertainty. This ultrafast + proton transfer leads to the coherent excitation of the vibrational + modes of the product state. In contrast, ESIPT of 2-(2′-hydroxyphenyl)benzothiazole + (HBT) is much slower at 62 fs and shows no isotope dependence implying + complete passive role of the proton. }, + Author = {Lee, Junghwa and Kim, Chul Hoon and Joo, Taiha}, + Date-Added = {2014-02-04 17:06:08 +0000}, + Date-Modified = {2014-02-04 17:06:11 +0000}, + Doi = {10.1021/jp311884b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311884b}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Owner = {houari-y}, + Pages = {1400-1405}, + Timestamp = {2014.02.04}, + Title = {Active Role of Proton in Excited State Intramolecular Proton Transfer Reaction}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311884b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311884b}} + +@article{Sud13, + Abstract = {We identified electronic ground state proton transfer reactions of + 4[prime or minute]-N{,}N-diethylamino-3-hydroxyflavone (DEAHF) in + ionic liquids (ILs) of imidazolium-based cations with tetrafluoroborate. + We found unique slow dynamics of the tautomeric reaction of DEAHF + in ILs of imidazolium-based cations with tetrafluoroborate.}, + Author = {Suda, Kayo and Terazima, Masahide and Kimura, Yoshifumi}, + Date-Added = {2014-02-04 17:05:51 +0000}, + Date-Modified = {2014-02-04 17:05:56 +0000}, + Doi = {10.1039/C3CC40943K}, + Issue = {38}, + Journal = {Chem. Commun.}, + Owner = {houari-y}, + Pages = {3976-3978}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {Anomalous Ground-State Proton Transfer of 4[prime or minute]-n{,}n-diethylamino-3-hydroxyflavone in Ionic Liquids of Imidazolium-based Cations with Tetrafluoroborate}, + Url = {http://dx.doi.org/10.1039/C3CC40943K}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC40943K}} + +@article{Seo04, + Abstract = { In this work, we report a peculiar positive solvatochromism in the + keto emission of the acceptor-substituted 2-(2`-hydroxyphenyl)benzoxazoles + (HBO), which originates from the excited-state intramolecular proton + transfer (ESIPT) followed by the intramolecular charge transfer (ICT) + and subsequent solvent relaxation. This transient evolution of enhanced + ICT characteristic triggered by ESIPT, which is first observed in + this work, is responsible for the novel concept of a fast hyperpolarizability + modulator as well as the unique solvatochromic behavior. }, + Author = {Seo, Jangwon and Kim, Sehoon and Park, Soo Young}, + Date-Added = {2014-02-04 17:05:35 +0000}, + Date-Modified = {2014-02-04 17:05:38 +0000}, + Doi = {10.1021/ja047815i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja047815i}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Owner = {houari-y}, + Pages = {11154-11155}, + Timestamp = {2014.02.04}, + Title = {Strong Solvatochromic Fluorescence from the Intramolecular Charge-Transfer State Created by Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Volume = {126}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja047815i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja047815i}} + +@article{Hsi11, + Abstract = { Initiated by excited-state intramolecular proton transfer (ESIPT) + reaction, an overall reaction cycle of 4-(2-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (o-HBDI), an analogue of the core chromophore of the green fluorescent + protein (GFP), has been investigated. In contrast to the native GFP + core, 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (p-HBDI), which requires hydrogen-bonding relay to accomplish proton + transfer in vivo, o-HBDI possesses a seven-membered-ring intramolecular + hydrogen bond and thus provides an ideal system for mimicking an + intrinsic proton-transfer reaction. Upon excitation, ESIPT takes + place in o-HBDI, resulting in a ∼600 nm proton-transfer tautomer + emission. The o-HBDI tautomer emission, resolved by fluorescence + upconversion, is comprised of an instantaneous rise to a few hundred + femtosecond oscillation in the early relaxation stage. Frequency + analysis derived from ultrashort pulse gives two low-frequency vibrations + at 115 and 236 cm--1, corresponding to skeletal deformation motions + associated with the hydrogen bond. The results further conclude that + ESIPT in o-HBDI is essentially triggered by low-frequency motions + and may be barrierless along the reaction coordinate. Femtosecond + UV/vis transient absorption spectra also provide supplementary evidence + for the structural evolution during the reaction. In CH3CN, an instant + rise of a 530 nm transient is resolved, which then undergoes 7.8 + ps decay, accompanied by the growth of a rather long-lived 580 nm + transient species. It is thus concluded that following ESIPT the + cis-proton transfer isomer undergoes cis--trans-isomerization. The + results of viscosity-dependent dynamics are in favor of the one-bond-flip + mechanism, which is in contrast to the volume-conserving isomerization + behavior for cis-stilbene and p-HBDI. Further confirmation is given + by the picosecond--femtosecond transient IR absorption spectra, + where several new and long-lived IR bands in the range of 1400--1500 + cm--1 are assigned to the phenyl in-plane breathing motions of the + trans-proton transfer tautomer. Monitored by the nanosecond transient + absorption, the 580 nm transient undergoes a ∼7.7 μs decay constant, + accompanied by the growth of a new ∼500 nm band. The latter is + assigned to a deprotonated tautomer species, which then undergoes + the ground-state reverse proton recombination to the original o-HBDI + in ∼50 μs, achieving an overall, reversible proton transfer cycle. + This assignment is unambiguously supported by pump--probe laser + induced fluorescence studies. On these standpoints, a comparison + of photophysical properties among o-HBDI, p-HBDI, and wild-type GFP + is discussed in detail. }, + Author = {Hsieh, Cheng-Chih and Chou, Pi-Tai and Shih, Chun-Wei and Chuang, Wei-Ti and Chung, Min-Wen and Lee, Junghwa and Joo, Taiha}, + Date-Added = {2014-02-04 17:04:58 +0000}, + Date-Modified = {2014-02-04 17:05:03 +0000}, + Doi = {10.1021/ja107945m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja107945m}, + Journal = {J. Am. Chem. Soc.}, + Number = {9}, + Owner = {houari-y}, + Pages = {2932-2943}, + Timestamp = {2014.02.04}, + Title = {Comprehensive Studies on an Overall Proton Transfer Cycle of the ortho-Green Fluorescent Protein Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja107945m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja107945m}} + +@article{Che07c, + Abstract = { A structural isomer of the core chromophore (p-HBDI) in green fluorescence + protein, o-HBDI, is synthesized. o-HBDI possesses a seven-membered-ring + hydrogen bond, from which the excited-state intramolecular proton + transfer takes place, resulting in a remarkable tautomer emission + of ∼605 nm. }, + Author = {Chen, Kew-Yu and Cheng, Yi-Ming and Lai, Cheng-Hsuan and Hsu, Cheng-Chih and Ho, Mei-Lin and Lee, Gene-Hsiang and Chou, Pi-Tai}, + Date-Added = {2014-02-04 17:04:26 +0000}, + Date-Modified = {2014-02-04 17:04:37 +0000}, + Doi = {10.1021/ja070880i}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja070880i}, + Journal = {J. Am. Chem. Soc.}, + Number = {15}, + Owner = {houari-y}, + Pages = {4534-4535}, + Timestamp = {2014.02.04}, + Title = {Ortho Green Fluorescence Protein Synthetic Chromophore; Excited-State Intramolecular Proton Transfer via a Seven-Membered-Ring Hydrogen-Bonding System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja070880i}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja070880i}} + +@book{Bel73, + Author = {Bell, R. P.}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:57 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Proton Transfer in Chemistry}, + Year = {1973}} + +@book{Bel80, + Author = {R. P. Bell}, + Date-Added = {2014-02-04 17:03:46 +0000}, + Date-Modified = {2014-02-04 17:03:53 +0000}, + Owner = {houari-y}, + Publisher = {Chapman \& Hall: London}, + Timestamp = {2014.02.04}, + Title = {The Tunnel Effect in Chemistry}, + Year = {1980}} + +@article{Lap09, + Abstract = {The occurrence of photoinduced hydrogen atom transfer between two + remote spots of a molecule is experimentally demonstrated. This photoprocess + involves the intermediacy of an intramolecular crane In an experimental + case study, 7-hydroxy-4-methylquinoline-8-carbaldehyde monomers isolated + in low-temperature Ar matrices are investigated. On UV (λ>295 nm) + irradiation, a hydrogen atom is transferred from the O7H group to + the N1 atom of the quinoline ring. Subsequent irradiation with UV + (λ>360 nm) light reveals that the phototransformation is partially + photoreversible. In the studied hydrogen-atom-transfer process, the + exocyclic carbaldehyde group plays the role of an intramolecular + crane. The possible application of systems analogous to 7-hydroxy-4-methylquinoline-8-carbaldehyde + as optically driven molecular switches is discussed.}, + Author = {Lapinski, Leszek and Nowak, Maciej J. and Nowacki, Jacek and Rode, Michat F. and Sobolewski, Andrzej L.}, + Date-Added = {2014-02-04 17:02:59 +0000}, + Date-Modified = {2014-02-04 17:03:04 +0000}, + Doi = {10.1002/cphc.200900190}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {ab initio calculations, hydrogen transfer, matrix isolation, molecular devices, tautomerism}, + Number = {13}, + Owner = {houari-y}, + Pages = {2290-2295}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {A Bistable Molecular Switch Driven by Photoinduced Hydrogen-Atom Transfer}, + Url = {http://dx.doi.org/10.1002/cphc.200900190}, + Volume = {10}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.200900190}} + +@article{Mut08, + Author = {Mutai, Toshiki and Tomoda, Haruhiko and Ohkawa, Tatsuya and Yabe, Yuji and Araki, Koji}, + Date-Added = {2014-02-04 17:02:38 +0000}, + Date-Modified = {2014-02-04 17:02:43 +0000}, + Doi = {10.1002/anie.200803975}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {hydrogen bonds, luminescence, nitrogen heterocycles, polymorphism, solid-state structures}, + Number = {49}, + Owner = {houari-y}, + Pages = {9522-9524}, + Publisher = {WILEY-VCH Verlag}, + Timestamp = {2014.02.04}, + Title = {Switching of Polymorph-Dependent ESIPT Luminescence of an Imidazo[1,2-a]pyridine Derivative}, + Url = {http://dx.doi.org/10.1002/anie.200803975}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200803975}} + +@article{Lim06, + Abstract = {Aiming at the high-contrast photochromic switching of fluorescence + emission and its perfect nondestructive readout, a polymer film highly + loaded with a specific photochromic compound, 1,2-bis(2`-methyl-5`-phenyl-3`-thienyl)perfluorocyclopentene + (BP-BTE), and an excited-state intramolecular proton-transfer (ESIPT)-active + compound, 2,5-bis(5`-tert-butyl-benzooxazol-2`-yl)hydroquinone + (DHBO), was employed in this work. The special class of photochrome, + BP-BTE, has negligible absorbance at 415 nm both in the open form + and in the 365 nm photostationary state (PSS), and the ESIPT fluorophore, + DHBO, emits large Stokes' shifted (175 nm; λmaxabs = 415 nm, λmaxem + = 590 nm) and enhanced fluorescence (ΦFpowder = 10%, ΦFsoln = 2%). + Bistability, high-contrast switching (on/off fluorescence switching + ratio >290), nondestructive readout (over 125000 shots), and erasability + were all together accomplished in this novel recording medium.}, + Author = {Lim, Seon-Jeong and Seo, Jangwon and Park, Soo Young}, + Date-Added = {2014-02-04 17:02:19 +0000}, + Date-Modified = {2014-02-04 17:02:22 +0000}, + Doi = {10.1021/ja0637604}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0637604}, + Journal = {J. Am. Chem. Soc.}, + Number = {45}, + Owner = {houari-y}, + Pages = {14542-14547}, + Timestamp = {2014.02.04}, + Title = {Photochromic Switching of Excited-State Intramolecular Proton-Transfer (ESIPT) Fluorescence: A Unique Route to High-Contrast Memory Switching and Nondestructive Readout}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0637604}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0637604}} + +@article{Wan14, + Abstract = {A highly selective and sensitive fluorescent sensor for Al3+ has been + developed. The sensor shows great fluorescence turn-on upon binding + Al3+ in complete water{,} giving strong blue emission. In addition{,} + the sensor{'}s turn-on exhibits excellent selectivity to the Al3+ + cation{,} with only a slight interference from Zn2+. These findings + suggest that the developed Al3+ sensor could be a useful molecular + probe for practical applications.}, + Author = {Wang, Junfeng and Pang, Yi}, + Date-Added = {2014-02-04 17:01:49 +0000}, + Date-Modified = {2014-02-04 17:01:53 +0000}, + Doi = {10.1039/C3RA47104G}, + Issue = {12}, + Journal = {RSC Adv.}, + Owner = {houari-y}, + Pages = {5845-5848}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2014.02.04}, + Title = {A simple sensitive ESIPT on-off fluorescent sensor for selective detection of Al3+ in water}, + Url = {http://dx.doi.org/10.1039/C3RA47104G}, + Volume = {4}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA47104G}} + +@article{Pat05, + Abstract = { We present a detailed CASSCF study of the mechanism of excited-state + intramolecular proton transfer (ESIPT) in the o-hydroxyphenyl triazine + class of photostabilizers. The valence-bond analysis of the ground + state and the two ππ* excited states permits a simple chemical + interpretation of the mechanistic information. Our results show that + the barrier to enol--keto tautomerism on the ground-state adiabatic + surface is high. Following photoexcitation to the charge-transfer + state, the ESIPT is predicted to take place without a barrier. Radiationless + decay to the ground state is associated with an extended seam of + conical intersection, with a sloped topology lying parallel to the + ESIPT path, which can be accessed at any point along the reaction + path. Our results show that the triazine class of photostabilizers + has the photochemical and photophysical qualities associated with + exceptional photostability. }, + Author = {Paterson, Martin J. and Robb, Michael A. and Blancafort, Lluis and DeBellis, Anthony D.}, + Date-Added = {2014-02-04 17:00:08 +0000}, + Date-Modified = {2014-02-04 17:00:13 +0000}, + Doi = {10.1021/jp051108+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp051108%2B}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Owner = {houari-y}, + Pages = {7527-7537}, + Timestamp = {2014.02.04}, + Title = {Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp051108%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp051108+}} + +@article{Flu07, + Abstract = { An in-depth photophysical study is presented for a series of 2-(2-hydroxyphenyl)benzotriazoles + (HBzTs); the structural characteristic of all these photostabilizers + is their strong intramolecular hydrogen bridge (IMHB). Tinuvin P + (TIN P, 11a) and six other HBzTs, with no substituent in the 3`-position + ortho to the hydroxy function, show pronounced phosphorescence already + in the dark (at 77 K in a polar glass). Upon irradiation, the phosphorescence + intensity rises further until an equilibrium value is attained (up + to 1.5 fold the dark value). A kinetic model is given which excellently + reproduces this phosphorescence evolution:  it demonstrates phosphorescence + to arise from open conformers where the IMHB has been broken. Phosphorescence + excitation spectra match the absorption spectra of the open conformer + and also that of the O-methyl homologue 11A which cannot form an + IMHB. Fluorescence spectra likewise prove the equilibrium between + the closed and open conformer for these HBzTs. In unpolar glasses + as well as in the crystalline state, TIN P displays a long-wavelength + (red) fluorescence (with an enormous Stokes shift of ∼10.000 cm-1) + which is associated with the excited singlet state of the closed + form after proton transfer within the IMHB, S1`(C). In polar matrixes, + on the other hand, a blue fluorescence is observed (with a regular + Stokes shift) for all those HBzTs which have no 3`-substituent + shielding the IMHB against being opened by the polar solvent. This + blue fluorescence, just as the characteristic phosphorescence evolution + for these compounds, is associated with the open conformer. For HBzTs + with an (alkyl) group ortho to the bridging OH group, however, a + long-wavelength (red) fluorescence is again observed. The shielding + effect of the 3`-substituent shows a fine gradation, cumyl ≥ + 1,1,3,3-tetramethylbutyl (isooctyl) > t-butyl ≥ methyl. }, + Author = {Fluegge, Anja P. and Waiblinger, Frank and Stein, Martin and Keck, Juergen and Kramer, Horst E. A. and Fischer, Peter and Wood, Mervin G. and DeBellis, Anthony D. and Ravichandran, Ramanathan and Leppard, David}, + Date-Added = {2014-02-04 16:59:48 +0000}, + Date-Modified = {2014-02-04 16:59:53 +0000}, + Doi = {10.1021/jp0721189}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0721189}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Owner = {houari-y}, + Pages = {9733-9744}, + Timestamp = {2014.02.04}, + Title = {Probing the Intramolecular Hydrogen Bond of 2-(2-Hydroxyphenyl)benzotriazoles in Polar Environment: A Photophysical Study of UV Absorber Efficiency}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0721189}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0721189}} + +@article{Ben84, + Author = {Ben-Naim, A. and Marcus, Y.}, + Date-Added = {2014-02-04 16:55:35 +0000}, + Date-Modified = {2014-02-04 16:56:13 +0000}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {2016--2027}, + Title = {Solvation thermodynamics of nonionic solutes}, + Volume = {81}, + Year = {1984}} + +@article{Ben78, + Author = {Ben-Naim, A.}, + Date-Added = {2014-02-04 16:54:04 +0000}, + Date-Modified = {2014-02-04 16:54:18 +0000}, + Doi = {10.1021/j100496a008}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100496a008}, + Journal = {J. Phys. Chem.}, + Number = {7}, + Pages = {792-803}, + Title = {Standard thermodynamics of transfer. Uses and misuses}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Volume = {82}, + Year = {1978}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100496a008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100496a008}} + +@article{Wet14, + Author = {Wetzel, Christoph and Mishra, Amaresh and Mena-Osteritz, Elena and Liess, Andreas and Stolte, Matthias and W{\"u}rthner, Frank and B{\"a}uerle, Peter}, + Date-Added = {2014-02-04 16:28:38 +0000}, + Date-Modified = {2014-02-04 16:28:48 +0000}, + Doi = {10.1021/ol403153z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403153z}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {362-365}, + Title = {Synthesis and Structural Analysis of Thiophene-Pyrrole-Based S,N-Heteroacenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403153z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403153z}} + +@misc{zzz-orgelec-1, + Date-Added = {2014-02-04 16:12:00 +0000}, + Date-Modified = {2014-02-04 16:12:00 +0000}, + Note = {This corresponds to an error of ca. 0.18 eV on the energy scale, a typical value for TD-DFT's standards (see Ref. \citenum{Lau13} and references therein).}} + +@misc{zzz-NBO-2, + Date-Added = {2014-02-04 16:09:03 +0000}, + Date-Modified = {2014-02-04 16:09:03 +0000}, + Note = {The (//) notation indicates energy//geometry}, + Owner = {chibani-s}, + Timestamp = {2013.03.14}} + +@article{Ger14, + Author = {Gers, Charlotte F. and Nordmann, Jan and Kumru, Ceyda and Frank, Walter and M{\"u}ller, Thomas J. J.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-09-11 11:59:53 +0000}, + Doi = {10.1021/jo4025978}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo4025978}, + Journal = {J. Org. Chem.}, + Pages = {3296--3310}, + Title = {Solvatochromic Fluorescent 2-Substituted 3-Ethynyl Quinoxalines: Four-Component Synthesis, Photophysical Properties, and Electronic Structure}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo4025978}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo4025978}} + +@article{Kat14, + Author = {Kato, Shin-ichiro and Shimizu, Satoru and Kobayashi, Atsushi and Yoshihara, Toshitada and Tobita, Seiji and Nakamura, Yosuke}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:32 +0000}, + Doi = {10.1021/jo402416f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402416f}, + Journal = {J. Org. Chem.}, + Number = {2}, + Pages = {618-629}, + Title = {Systematic Structure--Property Investigations on a Series of Alternating Carbazole--Thiophene Oligomers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Volume = {79}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402416f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402416f}} + +@article{Zil13, + Author = {Zilbershtein-Shklanovsky, Lital and Weitman, Michal and Major, Dan Thomas and Fischer, Bilha}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:10 +0000}, + Doi = {10.1021/jo402050x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo402050x}, + Journal = {J. Org. Chem.}, + Number = {23}, + Pages = {11999-12008}, + Title = {Rules for the Design of Highly Fluorescent Nucleoside Probes: 8-(Substituted Cinnamyl)-Adenosine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo402050x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo402050x}} + +@article{Fen13, + Abstract = { A series of donor--acceptor systems incorporating a carbazole moiety as the donating unit and pyridine moiety as the accepting unit have been designed and synthesized. The spectroscopic and electrochemical behaviors of the carbazole derivatives demonstrate that the carbazole unit interacts with the electron-accepting group through the Ï€-conjugated spacer, thus leading to the intramolecular charge transfer (ICT). The pyridine-substituted carbazole derivatives show significant sensing and coordinating properties toward a wide range of metal cations. Compound S2 exhibits fluorescence enhancement upon association with transition metal cations, and compound V3 shows high selectivity for Cu2+ among this series of materials. DFT calculations indicate the different association abilities of the dyes and the enhancement of ICT upon addition of the metal cations. }, + Author = {Feng, Xin Jiang and Tian, Pin Zhan and Xu, Zheng and Chen, Shao Fu and Wong, Man Shing}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:13 +0000}, + Doi = {10.1021/jo401808c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401808c}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11318-11325}, + Title = {Fluorescence-Enhanced Chemosensor for Metal Cation Detection Based on Pyridine and Carbazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401808c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401808c}} + +@article{Nis13, + Author = {Nishinaga, Tohru and Kageyama, Takuya and Koizumi, Masahide and Ando, Kyoko and Takase, Masayoshi and Iyoda, Masahiko}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:40 +0000}, + Doi = {10.1021/jo401453s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401453s}, + Journal = {J. Org. Chem.}, + Number = {18}, + Pages = {9205-9213}, + Title = {Effect of Substituents on the Structure, Stability, and Ï€-Dimerization of Dithienylpyrrole Radical Cations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401453s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401453s}} + +@article{Pin13, + Author = {Pina, Jo{\~a}o and Seixas de Melo, J. S{\'e}rgio and Batista, Rosa M. F. and Costa, Susana P. G. and Raposo, M. Manuela M.}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:33:03 +0000}, + Doi = {10.1021/jo401803u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401803u}, + Journal = {J. Org. Chem.}, + Number = {22}, + Pages = {11389-11395}, + Title = {Triphenylamine--Benzimidazole Derivatives: Synthesis, Excited-State Characterization, and DFT Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401803u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401803u}} + +@article{Pro13, + Author = {Proch{\'a}zkov{\'a}, Eli{\v s}ka and {\v C}echov{\'a}, Lucie and Janeba, Zlatko and Dra{\v c}{\'\i}nsk{\'y}, Martin}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:26 +0000}, + Doi = {10.1021/jo401441z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401441z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {10121-10133}, + Title = {A Switchable Intramolecular Hydrogen Bond in Polysubstituted 5-Nitrosopyrimidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401441z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401441z}} + +@article{Pai13, + Author = {Pais, V{\^a}nia F. and Lineros, Mauricio and L{\'o}pez-Rodr{\'\i}guez, Roc{\'\i}o and El-Sheshtawy, Hamdy S. and Fern{\'a}ndez, Rosario and Lassaletta, Jos{\'e} M. and Ros, Abel and Pischel, Uwe}, + Date-Added = {2014-02-04 12:31:52 +0000}, + Date-Modified = {2014-02-04 12:32:47 +0000}, + Doi = {10.1021/jo401147t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo401147t}, + Journal = {J. Org. Chem.}, + Number = {16}, + Pages = {7949-7961}, + Title = {Preparation and pH-Switching of Fluorescent Borylated Arylisoquinolines for Multilevel Molecular Logic}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo401147t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo401147t}} + +@article{He13, + Author = {He, Xiaoming and Zhang, Ping and Lin, Jian-Bin and Huynh, Huy V. and Navarro Mu{\~n}oz, Sandra E. and Ling, Chang-Chun and Baumgartner, Thomas}, + Date-Added = {2014-02-04 12:11:21 +0000}, + Date-Modified = {2014-02-04 12:11:33 +0000}, + Doi = {10.1021/ol402582p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol402582p}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {5322-5325}, + Title = {Synthesis of P-Triazole Dithienophospholes and a Cyclodextrin-Based Sensor via Click Chemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol402582p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol402582p}} + +@article{Li14, + Author = {Li, Penghao and Sisto, Thomas J. and Darzi, Evan R. and Jasti, Ramesh}, + Date-Added = {2014-02-04 12:11:17 +0000}, + Date-Modified = {2014-02-04 12:11:49 +0000}, + Doi = {10.1021/ol403168x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403168x}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {182-185}, + Title = {The Effects of Cyclic Conjugation and Bending on the Optoelectronic Properties of Paraphenylenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403168x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403168x}} + +@article{Ko14, + Author = {Ko, Soo-Byung and Lu, Jia-Sheng and Wang, Suning}, + Date-Added = {2014-02-04 12:11:13 +0000}, + Date-Modified = {2014-02-04 12:12:12 +0000}, + Doi = {10.1021/ol403550b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403550b}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {616-619}, + Title = {Chelation-Assisted Photoelimination of B,N-Heterocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403550b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403550b}} + +@article{Tak13, + Author = {Takata, Keiko and Iwatsuki, Masato and Yamamoto, Tsuyoshi and Shirahata, Tatsuya and Nonaka, Kenichi and Masuma, Rokuro and Hayakawa, Yoichi and Hanaki, Hideaki and Kobayashi, Yoshinori and Petersson, George A. and Omura, Satoshi and Shiomi, Kazuro}, + Date-Added = {2014-02-04 12:08:38 +0000}, + Date-Modified = {2014-09-11 13:18:00 +0000}, + Doi = {10.1021/ol401975z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401975z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4678-4681}, + Title = {Aogacillins A and B Produced by Simplicillium sp. FKI-5985: New Circumventors of Arbekacin Resistance in MRSA}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401975z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401975z}} + +@article{Bou13b, + Author = {Bouit, Pierre-Antoine and Infantes, Lourdes and Calbo, Joaqu{\'\i}n and Viruela, Rafael and Ort{\'\i}, Enrique and Delgado, Juan Luis and Mart{\'\i}n, Nazario}, + Date-Added = {2014-02-04 12:07:31 +0000}, + Date-Modified = {2014-02-04 12:07:45 +0000}, + Doi = {10.1021/ol401841u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401841u}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {4166-4169}, + Title = {Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401841u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401841u}} + +@article{Leu13, + Author = {Leu, Wade C. W. and Hartley, C. Scott}, + Date-Added = {2014-02-04 12:06:28 +0000}, + Date-Modified = {2014-02-04 12:06:42 +0000}, + Doi = {10.1021/ol401697d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401697d}, + Journal = {Org. Lett.}, + Number = {14}, + Pages = {3762-3765}, + Title = {A Push--Pull Macrocycle With Both Linearly Conjugated and Cross-Conjugated Bridges}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401697d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401697d}} + +@article{Zha13e, + Author = {Zhang, Mengke and Zhu, Yan and Zhan, Guanqun and Shu, Penghua and Sa, Rongjian and Lei, Liang and Xiang, Ming and Xue, Yongbo and Luo, Zengwei and Wan, Qian and Yao, Guangmin and Zhang, Yonghui}, + Date-Added = {2014-02-04 12:05:27 +0000}, + Date-Modified = {2014-02-04 12:05:46 +0000}, + Doi = {10.1021/ol401292y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol401292y}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {3094-3097}, + Title = {Micranthanone A, a New Diterpene with an Unprecedented Carbon Skeleton from Rhododendron micranthum}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol401292y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol401292y}} + +@article{Net13, + Author = {Neto, Brenno A. D. and Lapis, Alexandre A. M. and da Silva J{\'u}nior, Eufr{\^a}nio N. and Dupont, Jairton}, + Date-Added = {2014-01-30 11:57:01 +0000}, + Date-Modified = {2014-01-30 11:57:17 +0000}, + Doi = {10.1002/ejoc.201201161}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Synthesis design, Molecular -devices, Fluorescence, Conjugation}, + Number = {2}, + Pages = {228--255}, + Publisher = {WILEY-VCH Verlag}, + Title = {2,1,3-Benzothiadiazole and Derivatives: Synthesis, Properties, Reactions, and Applications in Light Technology of Small Molecules}, + Url = {http://dx.doi.org/10.1002/ejoc.201201161}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201201161}} + +@article{Gau08, + Author = {Gauden, M. and Pezzella, A. and Panzella, L. and Neves-Petersen, M. T. and Skovsen, E. and Petersen, S. B. and Mullen, K. M. and Napolitano, A. and d'Ischia, M. and Sundstr{\"o}m, V.}, + Date-Added = {2014-01-30 11:48:35 +0000}, + Date-Modified = {2014-01-30 11:48:46 +0000}, + Doi = {10.1021/ja806345q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja806345q}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {17038-17043}, + Title = {Role of Solvent, pH, and Molecular Size in Excited-State Deactivation of Key Eumelanin Building Blocks: Implications for Melanin Pigment Photostability}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja806345q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja806345q}} + +@article{Mit12, + Author = {Mitsudo, Koichi and Shimohara, Shuichi and Mizoguchi, Jun and Mandai, Hiroki and Suga, Seiji}, + Date-Added = {2014-01-28 14:25:58 +0000}, + Date-Modified = {2014-01-28 14:26:12 +0000}, + Doi = {10.1021/ol300887t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol300887t}, + Journal = {Org. Lett.}, + Number = {11}, + Pages = {2702-2705}, + Title = {Synthesis of Nitrogen-Bridged Terthiophenes by Tandem Buchwald--Hartwig Coupling and Their Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol300887t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol300887t}} + +@misc{zzz-esipt-1, + Date-Added = {2014-01-27 21:06:04 +0000}, + Date-Modified = {2014-01-27 21:06:04 +0000}, + Note = {The other compound, a bromo substituted derivative, present similar features but slightly smaller Stokes shifts.}} + +@article{Alp11, + Author = {Alperovich, Igor and Smolentsev, Grigory and Moonshiram, Dooshaye and Jurss, Jonah W. and Concepcion, Javier J. and Meyer, Thomas J. and Soldatov, Alexander and Pushkar, Yulia}, + Date-Added = {2014-01-27 19:24:03 +0000}, + Date-Modified = {2014-01-27 19:24:13 +0000}, + Doi = {10.1021/ja207409q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja207409q}, + Journal = {J. Am. Chem. Soc.}, + Number = {39}, + Pages = {15786-15794}, + Title = {Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja207409q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja207409q}} + +@article{Smi12, + Author = {Smith, A. R. G. and Riley, M. J. and Burn, P. L. and Gentle, I. R. and Lo, S.-C. and Powell, B. J.}, + Date-Added = {2014-01-27 19:23:32 +0000}, + Date-Modified = {2014-01-27 19:23:39 +0000}, + Doi = {10.1021/ic201899z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic201899z}, + Journal = {Inorg. Chem.}, + Number = {5}, + Pages = {2821-2831}, + Title = {Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic201899z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic201899z}} + +@article{Pia08, + Abstract = {We report a theoretical study on the optical properties of bithiophene and terthiophene N-succinimidyl esters{,} which have been functionalized with a methylsulfanyl group in the [small alpha] or the [small beta] positions. Time-dependent density functional theory (TD-DFT) and approximate coupled-cluster singles and doubles with the resolution of identity technique (RI-CC2) calculations have been performed in the ground and excited states. The RI-CC2 results for absorption and fluorescence energies are in better qualitative agreement with experiments{,} whereas TD-DFT does not correctly describe the higher energy part of the absorption spectra of [small beta]-substituted bithiophenes{,} due to the presence of charge-transfer states. Systems functionalized at the [small alpha] position show a large red-shift of the main absorption and fluorescence band and a larger Stokes-shift compared to the unsubstituted species. These effects are in most cases less pronounced for the [small beta]-substituted structures. In particular{,} we found that the Stokes-shift of the [small alpha]-substituted structures is larger than the one of the [small beta]-substituted species due to a more planar orientation of the methylsulfanyl group with respect to the neighbouring thiophene in the excited state.}, + Author = {Piacenza, M. and Zambianchi, M. and Barbarella, G. and Gigli, G. and Della Sala, F.}, + Date-Added = {2014-01-27 18:30:29 +0000}, + Date-Modified = {2014-01-27 18:30:33 +0000}, + Doi = {10.1039/B803963A}, + Issue = {35}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5363-5373}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects}, + Url = {http://dx.doi.org/10.1039/B803963A}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B803963A}} + +@article{Fab06c, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:24:52 +0000}, + Date-Modified = {2014-01-27 18:24:52 +0000}, + Doi = {10.1021/jp062890w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp062890w}, + Journal = {J. Phys. Chem. B}, + Note = {Err., \emph{ibidem} 111 490}, + Number = {37}, + Pages = {18651-18660}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Fab06d, + Author = {Fabiano, E. and Della Sala, F. and Barbarella, G. and Lattante, S. and Anni, M. and Sotgiu, G. and H{\"a}ttig, C. and Cingolani, R. and Gigli, G.}, + Date-Added = {2014-01-27 18:22:23 +0000}, + Date-Modified = {2014-01-27 18:25:11 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {37}, + Pages = {490--490}, + Title = {Optical Properties of N-Succinimidyl Bithiophene and the Effects of the Binding to Biomolecules:  Comparison between Coupled-Cluster and Time-Dependent Density Functional Theory Calculations and Experiments}, + Volume = {111}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp062890w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp062890w}} + +@article{Tao11, + Author = {Tao, Y. M. and Li, H. Y. and Xu, Q. L. and Zhu, Y. C. and Kang, L. C. and Zheng, Y. X. and Zuo, J. L. and You, X. Z.}, + Date-Added = {2014-01-25 09:24:29 +0000}, + Date-Modified = {2014-01-25 09:25:26 +0000}, + Journal = {Synth. Met.}, + Pages = {718--723}, + Title = {Synthesis and characterization of efficient luminescent materials based on 2,1,3-benzothiadiazole with carbazole moieties}, + Volume = {161}, + Year = {2011}} + +@misc{zzz-fluo2, + Date-Added = {2014-01-25 07:16:38 +0000}, + Date-Modified = {2018-01-20 15:31:16 +0000}, + Note = {Note that the ES optimization of nitrosylcyanide fails with TD-PBE0, so that case was removed from the fluorescence set.}} + +@article{Sar14, + Author = {Saravanan, Chinnusamy and Easwaramoorthi, Shanmugam and Hsiow, Chuen-Yo and Wang, Karen and Hayashi, Michitoshi and Wang, Leeyih}, + Date-Added = {2014-01-24 15:26:03 +0000}, + Date-Modified = {2014-01-24 15:26:10 +0000}, + Doi = {10.1021/ol403082p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol403082p}, + Journal = {Org. Lett.}, + Number = {2}, + Pages = {354-357}, + Title = {Benzoselenadiazole Fluorescent Probes -- Near-IR Optical and Ratiometric Fluorescence Sensor for Fluoride Ion}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol403082p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol403082p}} + +@article{Net12, + Abstract = {The present manuscript describes the synthesis of two novel 2{,}1{,}3-benzothiadiazole (BTD) derivatives containing an excited state intramolecular proton transfer (ESIPT) site. Photophysical properties{,} X-ray analysis{,} ESIPT and intramolecular charge-transfer (ICT) of these novel fluorescent monosubstituted BTD derivatives were investigated. It is also shown that ESIPT and ICT can take place concomitantly. Theoretical calculations (ab initio and DFT) corroborate the high stability of these derivatives in the excited state due to efficient ESIPT and ICT processes. Also{,} the optimized calculated geometries of these new structures allowed a better understanding of the different behaviour of the dyes in a wide pH range (1-13). Finally{,} the new compounds exhibit impressive cellular selectivity and stain only mitochondria in different cell lines and are far better than the commercially available MitoTracker-red.}, + Author = {Neto, Brenno A. D. and Carvalho, Pedro H. P. R. and Santos, Diego C. B. D. and Gatto, Claudia C. and Ramos, Luciana M. and Vasconcelos, Nathalia M. de and Correa, Jose R. and Costa, Maisa B. and de Oliveira, Heibbe C. B. and Silva, Rafael G.}, + Date-Added = {2014-01-24 14:54:38 +0000}, + Date-Modified = {2014-01-24 14:54:41 +0000}, + Doi = {10.1039/C1RA00701G}, + Issue = {4}, + Journal = {RSC Adv.}, + Pages = {1524-1532}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis{,} properties and highly selective mitochondria staining with novel{,} stable and superior benzothiadiazole fluorescent probes}, + Url = {http://dx.doi.org/10.1039/C1RA00701G}, + Volume = {2}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1RA00701G}} + +@article{Hou14, + Abstract = {The potential energy surfaces of dyes displaying strong excited-state intramolecular proton transfer (ESIPT) are investigated with the help of ab initio tools. It allows us to rationalize the interplay between the excited-state transition free energies and the observed optical signatures.}, + Author = {Houari, Ymene and Charaf-Eddin, Azzam and Laurent, Adele D. and Massue, Julien and Ziessel, Raymond and Ulrich, Gilles and Jacquemin, Denis}, + Date-Added = {2014-01-24 14:45:09 +0000}, + Date-Modified = {2014-01-24 14:45:15 +0000}, + Doi = {10.1039/C3CP54703E}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1319-1321}, + Publisher = {The Royal Society of Chemistry}, + Title = {Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes}, + Url = {http://dx.doi.org/10.1039/C3CP54703E}, + Volume = {16}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP54703E}} + +@article{Kor11b, + Author = {Thomas K{\"o}rzd{\"o}rfer and John S. Sears and Christopher Sutton and Jean-Luc Br{\'e}das}, + Date-Added = {2014-01-14 19:48:56 +0000}, + Date-Modified = {2014-01-14 19:49:04 +0000}, + Doi = {10.1063/1.3663856}, + Journal = {J. Chem. Phys.}, + Pages = {204107-6}, + Title = {Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3663856}} + +@article{Pan12b, + Author = {Pandey, Laxman and Doiron, Curtis and Sears, John S. and Br{\'{e}}das, Jean-Luc}, + Date-Added = {2014-01-14 19:48:24 +0000}, + Date-Modified = {2014-01-14 19:48:32 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14243-14248}, + Title = {Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals}, + Volume = {14}, + Year = {2012}} + +@article{Val10b, + Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2017-01-18 03:24:41 +0000}, + Journal = {Comput. Phys. Commun.}, + Month = sep, + Number = {9}, + Pages = {1477-1489}, + Title = {{NWChem:} a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations}, + Volume = {181}, + Year = {2010}} + +@misc{NWChem:2012a, + Author = {E. J. Bylaska and W. A. de Jong and N. Govind and K. Kowalski and T. P. Straatsma and M. Valiev and van Dam, J. J. and D. Wang and E. Apra and T. L. Windus and J. Hammond and J. Autschbach and F. Aquino and P. Nichols and S. Hirata and M. T. Hackler and Y. Zhao and Fan, P.-D. and R. J. Harrison and M. Dupuis and D. M. A. Smith and K. Glaesemann and J. Nieplocha and V. Tipparaju and M. Krishnan and Vazquez-Mayagoitia, A. and L. Jensen and M. Swart and Q. Wu and Van Voorhis, T. and A. A. Auer and M. Nooijen and L. D. Crosby and E. Brown and G. Cisneros and G. I. Fann and H. Fruchtl and J. Garza and K. Hirao and R. Kendall and J. A. Nichols and K. Tsemekhman and K. Wolinski and J. Anchell and D. Bernholdt and P. Borowski and T. Clark and D. Clerc and H. Dachsel and M. Deegan and K. Dyall and D. Elwood and E. Glendening and M. Gutowski and A. Hess and J. Jaffe and B. Johnson and J. Ju and R. Kobayashi and R. Kutteh and Z. Lin and R. Littlefield and X. Long and B. Meng and T. Nakajima and S. Niu and L. Pollack and M. Rosing and G. Sandrone and M. Stave and H. Taylor and G. Thomas and van Lenthe, J. and A. Wong and Z. Zhang}, + Date-Added = {2014-01-14 19:43:42 +0000}, + Date-Modified = {2014-01-14 19:43:42 +0000}, + Howpublished = {Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.}, + Title = {NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.1 (2012 developer's version)}, + Year = {2012}} + +@article{Coh08, + Author = {Cohen, A. J. and Mori--S{\'a}nchez, P. and Yang, W.}, + Date-Added = {2014-01-14 19:42:18 +0000}, + Date-Modified = {2014-01-14 19:42:21 +0000}, + Journal = {Science}, + Pages = {792-794}, + Title = {Insights into current limitations of density functional theory}, + Volume = {321}, + Year = {2008}} + +@article{Sun13, + Author = {Haitao Sun and Jochen Autschbach}, + Date-Added = {2014-01-14 19:39:25 +0000}, + Date-Modified = {2014-01-14 19:39:29 +0000}, + Journal = {ChemPhysChem}, + Pages = {2450-2461}, + Title = {Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor/acceptor chromophores}, + Url = {http://dx.doi.org/10.1002/cphc.201300256}, + Volume = {14}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201300256}} + +@article{Moo12, + Author = {Moore II, Barry and Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:37:24 +0000}, + Date-Modified = {2016-10-11 07:19:32 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4336-4346}, + Title = {Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone}, + Url = {http://dx.doi.org/10.1021/ct300839y}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300839y}} + +@article{Bar12c, + Author = {Moore II, Barry and Autschbach, J.}, + Date-Added = {2014-01-14 19:36:33 +0000}, + Date-Modified = {2014-01-14 19:53:06 +0000}, + Journal = {ChemistryOpen}, + Pages = {184-194}, + Title = {Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling}, + Url = {http://dx.doi.org/10.1002/open.201200020}, + Volume = {1}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/open.201200020}} + +@article{Ref12, + Author = {Refaely-Abramson, S. and Sharifzadeh, S. and Govind, N. and Autschbach, J. and Jeffrey B. Neaton and Baer, R. and Kronik, L.}, + Date-Added = {2014-01-14 19:34:31 +0000}, + Date-Modified = {2017-05-02 14:31:12 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {226405-5}, + Title = {Quasiparticle Spectra From a Non-Empirical Optimally-Tuned Range-Separated Hybrid Density Functional}, + Url = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.109.226405}} + +@article{Sre12b, + Author = {Srebro, M. and Autschbach, J.}, + Date-Added = {2014-01-14 19:33:13 +0000}, + Date-Modified = {2014-01-14 19:33:31 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {576-581}, + Title = {Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient}, + Url = {http://dx.doi.org/10.1021/jz201685r}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jz201685r}} + +@article{Ste10, + Author = {Stein, Tamar and Eisenberg, Helen and Kronik, Leeor and Baer, Roi}, + Date-Added = {2014-01-14 19:29:26 +0000}, + Date-Modified = {2014-01-14 19:29:36 +0000}, + Doi = {10.1103/PhysRevLett.105.266802}, + Journal = {Phys. Rev. Lett.}, + Month = dec, + Number = {26}, + Pages = {266802-4}, + Title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized {Kohn-Sham} Method}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Volume = {105}, + Year = {2010}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.105.266802}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.105.266802}} + +@article{Bri13, + Abstract = { Absorption and emission spectra arising from the lowest energy transition in BODIPY have been simulated in the gas phase and water using a quantum mechanics/molecular mechanics (QM/MM) approach. Kohn--Sham density functional theory (DFT) is used to calculate both ground (So) and first excited (S1) states using the maximum overlap method to obtain the S1 state. This approach gives ground and excited state structures in good agreement with structures found using multiconfigurational perturbation theory (CASPT2). Application of a post-self-consistent field spin-purification relationship also yields transition energies in agreement with CASPT2 and available experimental data. Spectral bands were simulated using many structures taken from ab initio molecular dynamics simulations of the ground and first excited states. In these simulations, DFT is used for BODIPY, and in the condensed phase simulations the water molecules are treated classically. The resulting spectra show a blue shift of 0.3 eV in both absorption and emission bands in water compared to the gas phase. A Stokes shift of about 0.1 eV is predicted, and the width of the emission band in solution is significantly broader than the absorption band. These results are consistent with experimental data for BODIPY and closely related dyes, and demonstrate how both absorption and emission spectra in solution can be simulated using a quantum mechanical treatment of the electronic structure of the solute. }, + Author = {Briggs, Edward A. and Besley, Nicholas A. and Robinson, David}, + Date-Added = {2013-12-31 12:22:48 +0000}, + Date-Modified = {2013-12-31 12:23:38 +0000}, + Doi = {10.1021/jp312229b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp312229b}, + Journal = {J. Phys. Chem. A}, + Pages = {2644-2650}, + Title = {QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp312229b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp312229b}} + +@misc{zzz-ctc-siwar-1, + Date-Added = {2013-12-31 06:20:35 +0000}, + Date-Modified = {2013-12-31 06:20:35 +0000}, + Note = {For \textbf{3} no parameters have never been derived for the specific NBO group. Parameters of the NBN structure were therefore employed but modifying the bond and angle equilibrium parameters according to the optimized structure in gas phase}} + +@article{Els98, + Author = {Elstner, M. and Porezag, D. and Jungnickel, D. and Elsner, J. and Haugk, M. and Frauenheim, Th.and Suhai, S. and Seifert, G.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2019-07-09 15:43:18 +0200}, + Journal = {Phys. Rev. B}, + Pages = {7260--7268}, + Title = {Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties}, + Volume = {58}, + Year = {1998}} + +@article{Kon07, + Author = {Kongsted, J. and Mennucci, B.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:11:33 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9890-9900}, + Title = {How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models}, + Volume = {111}, + Year = {2007}} + +@article{Sod09a, + Author = {S\"oderhjelm, P. and Husberg, C. and Strambi, A. and Olivucci, M. and Ryde, U.}, + Date-Added = {2013-12-31 06:11:33 +0000}, + Date-Modified = {2013-12-31 06:14:09 +0000}, + Journal = {J. Chem. Theory Comput.}, + Month = {January}, + Pages = {649--658}, + Title = {Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities}, + Volume = {5}, + Year = {2009}} + +@article{Kos11, + Author = {Kosenkov, Dmytro and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:27 +0000}, + Date-Modified = {2013-12-31 05:31:32 +0000}, + Journal = JPCA, + Month = {Feb}, + Pages = {392--401}, + Title = {Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06b, + Author = {Ivana Adamovic and Mark S. Gordon}, + Date-Added = {2013-12-31 05:31:14 +0000}, + Date-Modified = {2013-12-31 05:31:19 +0000}, + Journal = JPCA, + Month = {Aug}, + Pages = {10267--10273}, + Title = {Methanol-water mixtures: a microsolvation study using the effective fragment potential method.}, + Volume = {110}, + Year = {2006}} + +@article{Han12, + Author = {Hands, Michael D. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:31:03 +0000}, + Date-Modified = {2013-12-31 05:31:09 +0000}, + Journal = JPCB, + Month = {Mar}, + Pages = {2775--2786}, + Title = {Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures.}, + Volume = {116}, + Year = {2012}} + +@article{Gho10, + Author = {Debashree Ghosh and Dmytro Kosenkov and Vitalii Vanovschi and Christopher F Williams and John M Herbert and Mark S Gordon and Michael W Schmidt and Lyudmila V Slipchenko and Anna I Krylov}, + Date-Added = {2013-12-31 05:30:04 +0000}, + Date-Modified = {2013-12-31 05:30:09 +0000}, + Journal = JPCA, + Month = {Dec}, + Pages = {12739--12754}, + Title = {Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.}, + Volume = {114}, + Year = {2010}} + +@article{Sli09a, + Author = {Lyudmila V Slipchenko and Mark S Gordon}, + Date-Added = {2013-12-31 05:29:50 +0000}, + Date-Modified = {2013-12-31 05:29:56 +0000}, + Journal = JPCA, + Month = {Mar}, + Pages = {2092--2102}, + Title = {Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.}, + Volume = {113}, + Year = {2009}} + +@article{Smi08, + Author = {Toni Smith and Lyudmila V. Slipchenko and Mark S. Gordon}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:35 +0000}, + Journal = JPCA, + Month = {Jun}, + Pages = {5286--5294}, + Title = {Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.}, + Volume = {112}, + Year = {2008}} + +@article{Smi11a, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:32 +0000}, + Journal = JPCA, + Month = {Oct}, + Pages = {11269--11276}, + Title = {Effective fragment potential study of the interaction of DNA bases.}, + Volume = {115}, + Year = {2011}} + +@article{Smi11b, + Author = {Smith, Quentin A. and Gordon, Mark S. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:29:24 +0000}, + Date-Modified = {2013-12-31 05:29:29 +0000}, + Journal = JPCA, + Month = {May}, + Pages = {4598--4609}, + Title = {Benzene-pyridine interactions predicted by the effective fragment potential method.}, + Volume = {115}, + Year = {2011}} + +@article{Ada06a, + Author = {Adamovic, I. and Li, H. and Lamm, M. H. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:28:53 +0000}, + Date-Modified = {2013-12-31 05:28:58 +0000}, + Journal = JPCA, + Month = {Jan}, + Pages = {519--525}, + Title = {Modeling styrene-styrene interactions.}, + Volume = {110}, + Year = {2006}} + +@article{Kal13, + Author = {Kaliman, Ilya A. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:23 +0000}, + Date-Modified = {2013-12-31 05:26:23 +0000}, + Journal = JCC, + Month = {Oct}, + Pages = {2284--2292}, + Title = {LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.}, + Volume = {34}, + Year = {2013}} + +@article{Gho13, + Author = {Ghosh, Debashree and Kosenkov, Dmytro and Vanovschi, Vitalii and Flick, Joanna and Kaliman, Ilya and Shao, Yihan and Gilbert, Andrew T B. and Krylov, Anna I. and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:17 +0000}, + Date-Modified = {2013-12-31 05:26:17 +0000}, + Journal = JCC, + Month = {May}, + Pages = {1060--1070}, + Title = {Effective fragment potential method in Q-CHEM: a guide for users and developers.}, + Volume = {34}, + Year = {2013}} + +@article{Gor13, + Author = {Gordon, Mark S. and Smith, Quentin A. and Xu, Peng and Slipchenko, Lyudmila V.}, + Date-Added = {2013-12-31 05:26:03 +0000}, + Date-Modified = {2013-12-31 05:26:03 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {553--578}, + Title = {Accurate first principles model potentials for intermolecular interactions.}, + Volume = {64}, + Year = {2013}} + +@article{Sli07, + Author = {Slipchenko, L. V. and Gordon, M. S.}, + Date-Added = {2013-12-31 05:25:44 +0000}, + Date-Modified = {2013-12-31 05:27:04 +0000}, + Journal = JCC, + Month = {Jan}, + Pages = {276--291}, + Title = {Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.}, + Volume = {28}, + Year = {2007}} + +@article{Gor01c, + Author = {Gordon, M. S. and Freitag, M.A. and Bandyopadhyay, P. and Jensen, J.H. and Kairys, V. and Stevenss, W. J.}, + Date-Added = {2013-12-31 05:25:11 +0000}, + Date-Modified = {2013-12-31 05:26:57 +0000}, + Journal = {J. Phys. Chem. A}, + Keywords = {QMMM,EFP}, + Pages = {293--307}, + Title = {The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry}, + Volume = {105}, + Year = {2001}} + +@article{QChem, + Author = {Shao, Y. and Fusti-Molnar, L. and Jung, Y. and Kussmann, J. and Ochsenfeld, C. and Brown, S. T. and Gilbert, A. T. B. and Slipchenko, L. V. and Levchenko, S. V. and O'Neill, D. P. and Distasio Jr., R. A. and Lochan, R. C. and Wang, T. and Beran, G. J. O. and Besley, N. A. and Herbert, J. M. and Lin, C. Y. and Van Voorhis, T. and Chien, S. H. and Sodt, A. and Steele, R. P. and Rassolov, V. A. and Maslen, P. E. and Korambath, P. P. and Adamson, R. D. and Austin, B. and Baker, J. and Byrd, E. F. C. and Dachsel, H. and Doerksen, R. J. and Dreuw, A. and Dunietz, B. D. and Dutoi, A. D. and Furlani, T. R. and Gwaltney, S. R. and Heyden, A. and Hirata, S. and Hsu, C.-P. and Kedziora, G. and Khalliulin, R. Z. and Klunzinger, P. and Lee, A. M. and Lee, M. S. and Liang, W. and Lotan, I. and Nair, N. and Peters, B. and Proynov, E. I. and Pieniazek, P. A. and Rhee, Y. M. and Ritchie, J. and Rosta, E. and Sherrill, C. D. and Simmonett, A. C. and Subotnik, J. E. and Woodcock III, H. L. and Zhang, W. and Bell, A. T. and Chakraborty, A. K. and Chipman, D. M. and Keil, F. J. and Warshel, A. and Hehre, W. J. and Schaefer III, H. F. and Kong , J. and Krylov, A. I. and Gill, P. M. W. and Head-Gordon, M.}, + Date-Added = {2013-12-31 05:21:17 +0000}, + Date-Modified = {2013-12-31 05:42:41 +0000}, + Journal = PCCP, + Pages = {3172--3191}, + Title = {Advances in methods and algorithms in a modern quantum chemistry program package}, + Volume = {8}, + Year = {2006}} + +@article{Ryc77, + Author = {Ryckaert, J.-P. and Ciccotti, G. and Berendsen, H. J.}, + Date-Added = {2013-12-31 05:16:04 +0000}, + Date-Modified = {2013-12-31 05:19:29 +0000}, + Journal = {J. Comput. Phys.}, + Keywords = {SHAKE algorithm}, + Pages = {327--341}, + Title = {Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes}, + Volume = {23}, + Year = {1977}} + +@article{Ess95, + Author = {Essmann, U. and Perera, L. and Berkowitz, M. L. and Darden, T. and Lee, H. and Pedersen, L. G.}, + Date-Added = {2013-12-31 05:12:10 +0000}, + Date-Modified = {2013-12-31 05:12:31 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {8577--8593}, + Title = {A smooth particle mesh Ewald method}, + Volume = {103}, + Year = {1995}} + +@article{Dar93, + Author = {Darden, T. and York, D. and Pedersen, L.}, + Date-Added = {2013-12-31 05:11:21 +0000}, + Date-Modified = {2013-12-31 05:12:04 +0000}, + Journal = JCP, + Keywords = {PME}, + Pages = {10089--10092}, + Title = {Particle mesh Ewald: An Nâ‹…log(N) method for Ewald sums in large systems}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-ctc-siwar-2, + Date-Added = {2013-12-31 05:02:50 +0000}, + Date-Modified = {2013-12-31 06:21:12 +0000}, + Note = {For the records, we also carried our the same gas-phase procedure for dye {\bfseries 2} and obtained an average transition energy of 3.48 eV.}} + +@article{Son11, + Author = {Song, K.C. and Livanec, P.W. and Klauda, J.B. and Kuczera, K. and Dunn, R.C. and Im, W.}, + Date-Added = {2013-12-31 04:59:35 +0000}, + Date-Modified = {2013-12-31 04:59:35 +0000}, + Journal = JPCB, + Number = {19}, + Pages = {6157}, + Title = {Orientation of Fluorescent Lipid Analog BODIPY-PC to Probe Lipid Membrane Properties: Insights from Molecular Dynamics Simulations}, + Volume = {115}, + Year = {2011}} + +@article{Mac98a, + Author = {MacKerell Jr., A.D. and Bashford, D. and Bellott, M. and Dunbrack, R.L. and Evanseck, J.D. and Field, M.J. and Fischer, S. and Gao, J. and Guo, H. and Ha, S. and Joseph-McCarthy, D. and Kuchnir, L. and Kuczera, K. and Lau, F.T.K. and Mattos, C. and Michnick, S. and Ngo, T. and Nguyen, D.T. and Prodhom, B. and Reiher, W.E. and Roux, B. and Schlenkrich, M. and Smith, J.C. and Stote, R. and Straub, J. and Watanabe, M. and Wiorkiewicz-Kuczera, J. and Yin, D. and Karplus, M.}, + Date-Added = {2013-12-31 04:59:25 +0000}, + Date-Modified = {2013-12-31 05:05:26 +0000}, + Journal = JPCB, + Pages = {3586--3616}, + Title = {All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins}, + Volume = {102}, + Year = {1998}} + +@article{Pri10, + Author = {Pritchard, Benjamin and Autschbach, Jochen}, + Date-Added = {2013-12-28 14:36:58 +0000}, + Date-Modified = {2013-12-28 14:37:01 +0000}, + Doi = {10.1002/cphc.201000054}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {camphorquinone, circular dichroism, density functional calculations, hydrindanone, luminescence}, + Number = {11}, + Pages = {2409--2415}, + Publisher = {WILEY-VCH Verlag}, + Title = {Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone}, + Url = {http://dx.doi.org/10.1002/cphc.201000054}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000054}} + +@article{Mur13, + Author = {Murugan, N Arul and Apostolov, Rossen and Rinkevicius, Zilvinas and Kongsted, Jacob and Lindahl, Erik and Agren, Hans}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = {J. Am. Chem. Soc.}, + Number = {36}, + Pages = {13590--13597}, + Title = {Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane.}, + Volume = {135}, + Year = {2013}} + +@article{Eri12, + Author = {Eriksen, Janus J. and Sauer, Stephan P A. and Mikkelsen, Kurt V. and Jensen, Hans J Aa and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:32 +0000}, + Journal = JCC, + Pages = {2012--2022}, + Title = {On the importance of excited state dynamic response electron correlation in polarizable embedding methods.}, + Volume = {33}, + Year = {2012}} + +@article{Ste11b, + Author = {Steindal, Arnfinn Hykkerud and Ruud, Kenneth and Frediani, Luca and Aidas, Kestutis and Kongsted, Jacob}, + Date-Added = {2013-12-19 10:29:32 +0000}, + Date-Modified = {2013-12-19 10:29:44 +0000}, + Journal = JPCB, + Pages = {3027--3037}, + Title = {Excitation energies in solution: the fully polarizable QM/MM/PCM method.}, + Volume = {115}, + Year = {2011}} + +@article{Heg79, + Abstract = { A computational approach to the direct configuration interaction method is described. The method is formulated using the calculus of the generators of the unitary group. The simple structure of the generator matrices within the harmonic excitation level scheme is exploited to give a computational method that is competitive with traditional approaches. A new scheme for basis set truncation in the case of partial configuration interaction is devised employing orbital populations. It is also shown that the block structure of the generator matrices leads to the definition of a new order parameter for perturbation methods which is both effective and convenient. }, + Author = {Hegarty, Dermot and Robb, Michael A.}, + Date-Added = {2013-12-19 08:11:25 +0000}, + Date-Modified = {2017-11-02 17:25:30 +0000}, + Doi = {10.1080/00268977900102871}, + Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268977900102871}, + Journal = {Mol. Phys.}, + Number = {6}, + Pages = {1795-1812}, + Title = {Application of Unitary Group Methods to Configuration Interaction Calculations}, + Url = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Volume = {38}, + Year = {1979}, + Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268977900102871}, + Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268977900102871}} + +@unpublished{zzz-tdrev-3, + Date-Added = {2013-12-19 08:05:42 +0000}, + Date-Modified = {2013-12-19 08:05:42 +0000}, + Note = {Exception exists as the Killer Red FP which is capable of killing cells upon exposure to light and in presence of oxygen.}} + +@article{Val10a, + Author = {Vallverdu, G. and Demachy , I. and M{\'e}rola, F. and Pasquier, H. and Ridard, J. and L{\'e}vy, B.}, + Date-Added = {2013-12-18 20:46:01 +0000}, + Date-Modified = {2013-12-18 20:46:01 +0000}, + Journal = {Proteins}, + Keywords = {ECFP; Cerulean}, + Pages = {1040 - 1054}, + Title = {Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations}, + Volume = {78}, + Year = {2010}} + +@article{Nem06, + Author = {Nemukhin, A. V. and Topol, I. A. and Burt, S. K}, + Date-Added = {2013-12-18 20:44:48 +0000}, + Date-Modified = {2013-12-18 20:44:48 +0000}, + Journal = JCTC, + Keywords = {asFP;Chromophore; DFT}, + Pages = {292--299}, + Title = {Electronic Excitations of the Chromophore from the Fluorescent Protein asFP595 in Solutions}, + Volume = {2}, + Year = {2006}} + +@article{Alt09, + Author = {Altun, A. and Yokoyama, S. and Morokuma, K.}, + Date-Added = {2013-12-18 20:41:36 +0000}, + Date-Modified = {2013-12-18 20:42:08 +0000}, + Doi = {10.1021/jp807172h}, + Journal = JPCB, + Pages = {16883--16890}, + Title = {Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab Initio Quantum Mechanics/Molecular Mechanics Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Volume = {112}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807172h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807172h}} + +@article{Chu10, + __Markedentry = {[laurent-a:]}, + Abstract = {Unique heme-containing tryptophan 2,3-dioxygenase (TDO) and indoleamine + 2,3-dioxygenase (IDO) catalyze oxidative cleavage of the pyrrole + ring of L-tryptophan (Trp). Although these two heme dioxygenases + were discovered more than 40 years ago, their reaction mechanisms + were still poorly understood. Encouraged by recent X-ray crystal + structures, new mechanistic pathways were proposed. We performed + ONIOM(B3LYP:Amber) calculations with explicit consideration of the + protein environment to study various possible reaction mechanisms + for bacterial TDO. The ONIOM calculations do not support the proposed + mechanisms (via either formation of the dioxetane intermediate or + Criegee-type rearrangement); a mechanism that is exceptional in the + hemes emerges. It starts with (1) direct radical addition of a ferric-superoxide + intermediate with C2 of the indole of Trp, followed by (2) ring-closure + via homolytic O-O cleavage to give epoxide and ferryl-oxo (Cpd II) + intermediates, (3) acid-catalyzed regiospecific ring-opening of the + epoxide, (4) oxo-attack, and (5) finally C-C bond cleavage concerted + with back proton transfer. The involvement of dual oxidants, ferric-superoxide + and ferryl-oxo (Cpd II) intermediates, is proposed to be responsible + for the dioxygenase reactivity in bacterial TDO. In particular, the + not-well-recognized ferric-superoxide porphyrin intermediate is found + to be capable of reacting with pi-systems via direct radical addition, + an uncommon dioxygen activation in the hemes. The comparison between + Xanthomonas campestris TDO and some heme as well non-heme oxygenases + is also discussed.}, + Author = {Chung, Lung Wa and Li, Xin and Sugimoto, Hiroshi and Shiro, Yoshitsugu and Morokuma, Keiji}, + Date-Added = {2013-12-18 20:41:17 +0000}, + Date-Modified = {2013-12-18 20:41:27 +0000}, + Doi = {10.1021/ja103530v}, + Institution = {Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Carrier Proteins, chemistry/metabolism; Catalysis; Computer Simulation; Crystallography, X-Ray; Ferrous Compounds, chemistry; Hemeproteins, chemistry/metabolism; Indoleamine-Pyrrole 2,3,-Dioxygenase, chemistry/metabolism; Models, Molecular; Molecular Structure; Oxidation-Reduction; Tryptophan Oxygenase, chemistry/metabolism; Tryptophan, chemistry; Xanthomonas campestris, enzymology}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {34}, + Pages = {11993--12005}, + Pmid = {20698527}, + Title = {ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants.}, + Url = {http://dx.doi.org/10.1021/ja103530v}, + Volume = {132}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja103530v}} + +@article{Sli10, + Abstract = {A hybrid quantum mechanics/molecular mechanics (QM/MM) method for + the electronic excited states has been developed. The equation-of-motion + coupled cluster with single and double excitations method (EOM-CCSD) + is used for the QM region, while the effective fragment potential + (EFP) method describes a MM part. The EFP method overcomes the most + significant limitation of QM/MM by replacing empirical MM interactions + and QM/MM coupling by parameter-free first-principles-based ones, + while retaining the computational efficiency of QM/MM. The developed + QM/MM scheme involves quantum-mechanical coupling of the electrostatic + and polarization terms in the QM/MM Hamiltonian and allows accurate + calculation of the electronic excited states of chromophores in various + environments. Applications to the water complexes of formaldehyde + and p-nitroaniline show that the orbital relaxation of the solute + in the electric field of the solvent provides the majority of the + solvatochromic effect, and the response of the polarizable environment + to the density of the specific electronic state is much smaller in + magnitude.}, + Author = {Lyudmila V Slipchenko}, + Date-Added = {2013-12-18 20:41:04 +0000}, + Date-Modified = {2013-12-31 05:27:25 +0000}, + Doi = {10.1021/jp101797a}, + Institution = {Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA. lslipchenko@purdue.edu}, + Journal = JPCA, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Owner = {adele}, + Pages = {8824--8830}, + Pmid = {20504011}, + Timestamp = {2011.11.09}, + Title = {Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp101797a}} + +@article{Sch11, + Abstract = {Rhodopsin (Rh) and bathorhodopsin (bathoRh) quantum-mechanics/molecular-mechanics + models based on ab initio multiconfigurational wave functions are + employed to look at the light induced Ï€-bond breaking and reconstitution + occurring during the Rh → bathoRh and bathoRh → Rh isomerizations. + More specifically, semiclassical trajectory computations are used + to compare the excited (S(1)) and ground (S(0)) state dynamics characterizing + the opposite steps of the Rh/bathoRh photochromic cycle during the + first 200 fs following photoexcitation. We show that the information + contained in these data provide an unprecedented insight into the + sub-picosecond Ï€-bond reconstitution process which is at the basis + of the reactivity of the protein embedded 11-cis and all-trans retinal + chromophores. More specifically, the data point to the phase and + amplitude of the skeletal bond length alternation stretching mode + as the key factor switching the chromophore to a bonding state. It + is also confirmed/found that the phase and amplitude of the hydrogen-out-of-plane + mode controls the stereochemical outcome of the forward and reverse + photoisomerizations.}, + Author = {Schapiro, Igor and Ryazantsev, Mikhail Nikolaevich and Frutos, Luis Manuel and Ferr\' e, Nicolas and Lindh, Roland and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:42 +0000}, + Date-Modified = {2013-12-18 20:40:53 +0000}, + Doi = {10.1021/ja1056196}, + Institution = {Chemistry Department, Bowling Green State University, Bowling Green, Ohio 43403, United States.}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Electrons; Isomerism; Light; Photochemical Processes; Protein Conformation; Quantum Theory; Rhodopsin, chemistry/radiation effects}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {10}, + Pages = {3354--3364}, + Pmid = {21341699}, + Title = {The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.}, + Url = {http://dx.doi.org/10.1021/ja1056196}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja1056196}} + +@article{Hui13, + Author = {Huix-Rotllant, Miquel and Filatov, Michael and Gozem, Samer and Schapiro, Igor and Olivucci, Massimo and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:40:31 +0000}, + Date-Modified = {2013-12-18 20:40:31 +0000}, + Journal = JCTC, + Number = {9}, + Pages = {3917--3932}, + Publisher = {ACS Publications}, + Title = {Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model}, + Volume = {9}, + Year = {2013}} + +@article{Mel12, + Abstract = {We look at the possibility to compute and understand the color change + occurring upon mutation of a photochromic protein. Accordingly, ab + initio multiconfigurational quantum chemical methods are used to + construct basic quantum-mechanics/molecular-mechanics (QM/MM) models + for a small mutant library of the sensory rhodopsin of Anabaena (Nostoc) + sp. PCC7120 cyanobacterium. Together with the wild-type forms, a + set of 26 absorption maxima spanning a ca. 80 nm range is obtained. + We show that these models can be used to capture the electrostatic + change controlling the computed color variation and the change in + the ionization of specific side chains.}, + Author = {Melaccio, Federico and Ferr\'e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:16 +0000}, + Date-Modified = {2013-12-18 20:40:22 +0000}, + Doi = {10.1039/c2cp40940b}, + Institution = {Universit{\`a} di Siena, Dipartimento di Chimica, via A. De Gasperi 2, I-53100, Siena, Italy.}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Anabaena, chemistry; Color; Models, Molecular; Molecular Structure; Mutation; Quantum Theory; Rhodopsin, chemistry/genetics; Static Electricity}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12485--12495}, + Pmid = {22699180}, + Title = {Quantum chemical modeling of rhodopsin mutants displaying switchable colors.}, + Url = {http://dx.doi.org/10.1039/c2cp40940b}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40940b}} + +@article{Goz12, + Abstract = {Spontaneous electrical signals in the retina's photoreceptors impose + a limit on visual sensitivity. Their origin is attributed to a thermal, + rather than photochemical, activation of the transduction cascade. + Although the mechanism of such a process is under debate, the observation + of a relationship between the maximum absorption wavelength (λ(max)) + and the thermal activation kinetic constant (k) of different visual + pigments (the Barlow correlation) indicates that the thermal and + photochemical activations are related. Here we show that a quantum + chemical model of the bovine rod pigment provides a molecular-level + understanding of the Barlow correlation. The transition state mediating + thermal activation has the same electronic structure as the photoreceptor + excited state, thus creating a direct link between λ(max) and k. + Such a link appears to be the manifestation of intrinsic chromophore + features associated with the existence of a conical intersection + between its ground and excited states.}, + Author = {Gozem, Samer and Schapiro, Igor and Ferr\' e, Nicolas and Olivucci, Massimo}, + Date-Added = {2013-12-18 20:40:11 +0000}, + Date-Modified = {2013-12-18 20:40:11 +0000}, + Doi = {10.1126/science.1220461}, + Institution = {Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403, USA.}, + Journal = {Science}, + Keywords = {Animals; Cattle; Isomerism; Kinetics; Models, Chemical; Photochemical Processes; Quantum Theory; Retinal Rod Photoreceptor Cells, chemistry/physiology; Rhodopsin, chemistry/physiology; Rod Opsins, chemistry/physiology; Schiff Bases; Temperature; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {6099}, + Pages = {1225--1228}, + Pii = {337/6099/1225}, + Pmid = {22955833}, + Title = {The molecular mechanism of thermal noise in rod photoreceptors.}, + Url = {http://dx.doi.org/10.1126/science.1220461}, + Volume = {337}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1126/science.1220461}} + +@article{Oli08, + Author = {Massimo Olivucci and Fabrizio Santoro}, + Date-Added = {2013-12-18 20:39:57 +0000}, + Date-Modified = {2014-05-20 11:51:07 +0000}, + Doi = {10.1002/anie.200800898}, + Institution = {Dipartimento di Chimica dell'Universit{\`a} di Siena via A. Moro 2, 53100 Siena, Italy. molivuc@bgnet.bgsu.edu}, + Journal = {Angew. Chem. Int. Ed.}, + Number = {34}, + Owner = {adele}, + Pages = {6322--6325}, + Pmid = {18680114}, + Timestamp = {2009.07.09}, + Title = {Chemical selectivity through control of excited-state dynamics.}, + Url = {http://dx.doi.org/10.1002/anie.200800898}, + Volume = {47}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200800898}} + +@article{Str08, + Author = {Strambi, A. and Coto, P.B. and Frutos, L.M. and Ferr\'e, N. and Olivucci, M.}, + Date-Added = {2013-12-18 20:39:50 +0000}, + Date-Modified = {2013-12-18 20:39:50 +0000}, + Journal = JACS, + Keywords = {Rhodopsin}, + Number = {11}, + Pages = {3382--3388}, + Title = {Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin}, + Volume = {130}, + Year = {2008}} + +@article{Nav13, + Abstract = {A usual strategy in both experimental and theoretical studies on bio- + and chemiluminescence is to analyze the fluorescent properties of + the bio- and chemiluminescence reaction product. Recent findings + in a coelenteramide and Cypridina oxyluciferin model raise a concern + on the validity of this procedure, showing that the light emitters + in each of these luminescent processes might differ. Here, the thermal + decomposition path of the firefly dioxetanone and the light emission + states of the Firefly oxyluciferin responsible for the bio-, chemiluminescence, + and fluorescence of the molecule are characterized using ab initio + quantum chemistry and hybrid quantum chemistry/molecular mechanics + methods to determine if the scenario found in the coelenteramide + and Cypridina oxyluciferin study does also apply to the Firefly bioluminescent + systems. The results point out to a unique emission state in the + bio-, chemiluminescence, and fluorescence phenomena of the Firefly + oxyluciferin and, therefore, using fluorescence properties of this + system is reasonable.}, + Author = {Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Yue, Ling and Liu, Ya-Jun and Ferr\'e, Nicolas and Lindh, Roland}, + Date-Added = {2013-12-18 20:39:10 +0000}, + Date-Modified = {2013-12-18 20:39:10 +0000}, + Doi = {10.1111/php.12007}, + Institution = {Molecular Science Institute School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa. isabelle.navizet@wits.ac.za}, + Journal = {Photochem Photobiol}, + Keywords = {Animals; Benzeneacetamides, chemistry; Fireflies, chemistry; Firefly Luciferin, chemistry; Fluorescence; Heterocyclic Compounds, 1-Ring, chemistry; Indoles, chemistry; Light; Luminescence; Models, Molecular; Molecular Structure; Pyrazines, chemistry; Quantum Theory; Thermodynamics}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {2}, + Pages = {319--325}, + Pmid = {23057607}, + Title = {Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?}, + Url = {http://dx.doi.org/10.1111/php.12007}, + Volume = {89}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/php.12007}} + +@article{Che12c, + Author = {Chen, Shu-Feng and Navizet, Isabelle and Roca-Sanju{\'a}n, Daniel and Lindh, Roland and Liu, Ya-Jun and Ferr{\'e}, Nicolas}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:59 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2796--2807}, + Publisher = {ACS Publications}, + Title = {Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study}, + Volume = {8}, + Year = {2012}} + +@article{Che13a, + Abstract = {Aequorea victoria is a type of jellyfish that is known by its famous + protein, green fluorescent protein (GFP), which has been widely used + as a probe in many fields. Aequorea has another important protein, + aequorin, which is one of the members of the EF-hand calcium-binding + protein family. Aequorin has been used for intracellular calcium + measurements for three decades, but its bioluminescence mechanism + remains largely unknown. One of the important reasons is the lack + of clear and reliable knowledge about the light emitters, which are + complex. Several neutral and anionic forms exist in chemiexcited, + bioluminescent, and fluorescent states and are connected with the + H-bond network of the binding cavity in the protein. We first theoretically + investigated aequorin chemiluminescence, bioluminescence, and fluorescence + in real proteins by performing hybrid quantum mechanics and molecular + mechanics methods combined with a molecular dynamics method. For + the first time, this study reported the origin and clear differences + in the chemiluminescence, bioluminescence and fluorescence of aequorin, + which is important for understanding the bioluminescence not only + of jellyfish, but also of many other marine organisms (that have + the same coelenterazine caved in different coelenterazine-type luciferases).}, + Author = {Chen, Shu-Feng and Ferr\'e, Nicolas and Liu, Ya-Jun}, + Date-Added = {2013-12-18 20:38:42 +0000}, + Date-Modified = {2013-12-18 20:38:57 +0000}, + Doi = {10.1002/chem.201300678}, + Institution = {Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing, 100875, PR China.}, + Journal = {Chem. Eur. J.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {26}, + Pages = {8466--8472}, + Pmid = {23670851}, + Title = {QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms.}, + Url = {http://dx.doi.org/10.1002/chem.201300678}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300678}} + +@article{Ans12, + Author = {Ansbacher, Tamar and Srivastava, Hemant Kumar and Stein, Tamar and Baer, Roi and Merkx, Maarten and Shurki, Avital}, + Date-Added = {2013-12-18 20:29:16 +0000}, + Date-Modified = {2019-08-02 15:56:32 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {12}, + Pages = {4109--4117}, + Publisher = {Royal Society of Chemistry}, + Title = {Calculation of transition dipole moment in fluorescent proteins---towards efficient energy transfer}, + Volume = {14}, + Year = {2012}} + +@article{Cur13, + Abstract = {Structure-based calculations are combined with quantitative modeling + of spectra and energy transfer dynamics to detemine the energy transfer + scheme of the PE545 principal light-harvesting antenna of the cryptomonad + Rhodomonas CS24. We use a recently developed quantum-mechanics/molecular + mechanics (QM/MM) method that allows us to account for pigment-protein + interactions at atomic detail in site energies, transition dipole + moments, and electronic couplings. In addition, conformational flexibility + of the pigment-protein complex is accounted for through molecular + dynamics (MD) simulations. We find that conformational disorder largely + smoothes the large energetic differences predicted from the crystal + structure between the pseudosymmetric pairs PEB50/61C-PEB50/61D and + PEB82C-PEB82D. Moreover, we find that, in contrast to chlorophyll-based + photosynthetic complexes, pigment composition and conformation play + a major role in defining the energy ladder in the PE545 complex, + rather than specific pigment-protein interactions. This is explained + by the remarkable conformational flexibility of the eight bilin pigments + in PE545, characterized by a quasi-linear arrangement of four pyrrole + units. The MD-QM/MM site energies allow us to reproduce the main + features of the spectra, and minor adjustments of the energies of + the three red-most pigments DBV19A, DBV19B, and PEB82D allow us to + model the spectra of PE545 with a similar quality compared to our + original model (model E from Novoderezhkin et al. Biophys. J.2010, + 99, 344), which was extracted from the spectral and kinetic fit. + Moreover, the fit of the transient absorption kinetics is even better + in the new structure-based model. The largest difference between + our previous and present results is that the MD-QM/MM calculations + predict a much smaller gap between the PEB50/61C and PEB50/61D sites, + in better accord with chemical intuition. We conclude that the current + adjusted MD-QM/MM energies are more reliable in order to explore + the spectral properties and energy transfer dynamics in the PE545 + complex.}, + Author = {Curutchet, Carles and Novoderezhkin, Vladimir I. and Kongsted, Jacob and Mu{\~n}oz-Losa, Aurora and {van Grondelle}, Rienk and Scholes, Gregory D. and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:11 +0000}, + Date-Modified = {2016-10-08 17:33:03 +0000}, + Doi = {10.1021/jp305033d}, + Institution = {Departament de Fisicoqu{\'\i}mica, Facultat de Farm{\`a}cia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain. carles.curutchet@ub.edu}, + Journal = {J. Phys. Chem. B}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {4263--4273}, + Pmid = {22992117}, + Title = {Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation.}, + Url = {http://dx.doi.org/10.1021/jp305033d}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp305033d}} + +@article{Ang13, + Abstract = {Metal nanoparticles (MNPs) can have a dramatic effect on the electronic + energy transfer (EET) between donor and acceptor molecular dyes. + In addition, such an effect can be modulated by the presence of a + solvent. Here we present a novel multiscale QM/continuum approach + which can both treat MNP-solvent-mediated EET and take into account + the effects of the MNPs in all the photophysical processes into play + (absorption and emission), including the competitive energy transfer + from the molecular systems to the metal. By applying such a unified + theoretical framework, we show that the excitonic interactions in + stacked dimers are generally reduced by the presence of MNPs. In + contrast, for setups in which the two transferring moieties are separated + by the MNPs, the presence of the metal results in a direct enhancement + of the coupling but, when the competing process of quenching by the + MNP is also considered, the final effect is almost invariably a reduction + of the efficiency of the EET process. Only for particular donor-MNP-acceptor + setups, the model shows that waveguide-like behavior can be obtained, + in these cases the excitation energy of the donor can be transferred + to the acceptor over distances much longer than those allowed by + the conventional F{\"o}rster mechanism.}, + Author = {Angioni, Ambra and Corni, Stefano and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:29:01 +0000}, + Date-Modified = {2013-12-18 20:29:01 +0000}, + Doi = {10.1039/c2cp44010e}, + Institution = {Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Risorgimento 35, 56126 Pisa, Italy.}, + Journal = {Phys Chem Chem Phys}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Mar}, + Number = {9}, + Pages = {3294--3303}, + Pmid = {23361439}, + Title = {Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation.}, + Url = {http://dx.doi.org/10.1039/c2cp44010e}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp44010e}} + +@article{Spe11, + Abstract = {We provide a critical examination of two different methods for generating + a donor-acceptor electronic coupling trajectory from a molecular + dynamics (MD) trajectory and three methods for sampling that coupling + trajectory, allowing the modeling of experimental observables directly + from the MD simulation. In the first coupling method we perform a + single quantum-mechanical (QM) calculation to characterize the excited + state behavior, specifically the transition dipole moment, of the + fluorescent probe, which is then mapped onto the configuration space + sampled by MD. We then utilize these transition dipoles within the + ideal dipole approximation (IDA) to determine the electronic coupling + between the probes that mediates the transfer of energy. In the second + method we perform a QM calculation on each snapshot and use the complete + transition densities to calculate the electronic coupling without + need for the IDA. The resulting coupling trajectories are then sampled + using three methods ranging from an independent sampling of each + trajectory point (the independent snapshot method) to a Markov chain + treatment that accounts for the dynamics of the coupling in determining + effective rates. The results show that the IDA significantly overestimates + the energy transfer rate (by a factor of 2.6) during the portions + of the trajectory in which the probes are close to each other. Comparison + of the sampling methods shows that the Markov chain approach yields + more realistic observables at both high and low FRET efficiencies. + Differences between the three sampling methods are discussed in terms + of the different mechanisms for averaging over structural dynamics + in the system. Convergence of the Markov chain method is carefully + examined. Together, the methods for estimating coupling and for sampling + the coupling provide a mechanism for directly connecting the structural + dynamics modeled by MD with fluorescence observables determined through + FRET experiments.}, + Author = {Speelman, Amy L. and Mu{\~n}oz-Losa, Aurora and Hinkle, Katie L. and VanBeek, Darren B. and Mennucci, Benedetta and Krueger, Brent P.}, + Date-Added = {2013-12-18 20:28:40 +0000}, + Date-Modified = {2013-12-18 20:28:40 +0000}, + Doi = {10.1021/jp1095344}, + Institution = {Department of Chemistry, Hope College, Holland, Michigan 49423, United States.}, + Journal = JPCA, + Keywords = {Fluorescence; Fluorescent Dyes, chemistry; Models, Chemical; Models, Molecular; Molecular Dynamics Simulation; Muramidase, chemistry/metabolism; Quantum Theory}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {3997--4008}, + Pmid = {21417498}, + Title = {Using molecular dynamics and quantum mechanics calculations to model fluorescence observables.}, + Url = {http://dx.doi.org/10.1021/jp1095344}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp1095344}} + +@article{Hoe11, + Abstract = {F{\"o}rster Resonance Energy Transfer (FRET) experiments probe molecular + distances via distance dependent energy transfer from an excited + donor dye to an acceptor dye. Single molecule experiments not only + probe average distances, but also distance distributions or even + fluctuations, and thus provide a powerful tool to study biomolecular + structure and dynamics. However, the measured energy transfer efficiency + depends not only on the distance between the dyes, but also on their + mutual orientation, which is typically inaccessible to experiments. + Thus, assumptions on the orientation distributions and averages are + usually made, limiting the accuracy of the distance distributions + extracted from FRET experiments. Here, we demonstrate that by combining + single molecule FRET experiments with the mutual dye orientation + statistics obtained from Molecular Dynamics (MD) simulations, improved + estimates of distances and distributions are obtained. From the simulated + time-dependent mutual orientations, FRET efficiencies are calculated + and the full statistics of individual photon absorption, energy transfer, + and photon emission events is obtained from subsequent Monte Carlo + (MC) simulations of the FRET kinetics. All recorded emission events + are collected to bursts from which efficiency distributions are calculated + in close resemblance to the actual FRET experiment, taking shot noise + fully into account. Using polyproline chains with attached Alexa + 488 and Alexa 594 dyes as a test system, we demonstrate the feasibility + of this approach by direct comparison to experimental data. We identified + cis-isomers and different static local environments as sources of + the experimentally observed heterogeneity. Reconstructions of distance + distributions from experimental data at different levels of theory + demonstrate how the respective underlying assumptions and approximations + affect the obtained accuracy. Our results show that dye fluctuations + obtained from MD simulations, combined with MC single photon kinetics, + provide a versatile tool to improve the accuracy of distance distributions + that can be extracted from measured single molecule FRET efficiencies.}, + Author = {Martin Hoefling and Nicola Lima and Dominik Haenni and Claus A M Seidel and Benjamin Schuler and Helmut Grubm{\"u}ller}, + Date-Added = {2013-12-18 20:28:31 +0000}, + Date-Modified = {2013-12-18 20:28:31 +0000}, + Doi = {10.1371/journal.pone.0019791}, + Institution = {Theoretical and Computational Biophysics Department, Max Planck Institute for Biophysical Chemistry, G{\"o}ttingen, Germany.}, + Journal = {PLoS One}, + Keywords = {Coloring Agents, chemistry; Energy Transfer; Fluorescence Resonance Energy Transfer, methods; Molecular Structure; Monte Carlo Method; Peptides, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Number = {5}, + Owner = {adele}, + Pages = {e19791}, + Pii = {PONE-D-11-01089}, + Pmid = {21629703}, + Timestamp = {2011.10.25}, + Title = {Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach.}, + Url = {http://dx.doi.org/10.1371/journal.pone.0019791}, + Volume = {6}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1371/journal.pone.0019791}} + +@article{Bee07, + Author = {VanBeek, D.B. and Zwier, M.C. and Shorb, J.M. and Krueger, B.P.}, + Date-Added = {2013-12-18 20:27:17 +0000}, + Date-Modified = {2013-12-18 20:27:30 +0000}, + Journal = {Biophys. J.}, + Number = {12}, + Pages = {4168--4178}, + Publisher = {Elsevier}, + Title = {Fretting about FRET: correlation between [kappa] and R}, + Volume = {92}, + Year = {2007}} + +@article{You14, + Author = {You, Zhi-Qiang and Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:47 +0000}, + Date-Modified = {2013-12-18 20:21:55 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {2}, + Pages = {102--115}, + Publisher = {Wiley Online Library}, + Title = {Theory and calculation for the electronic coupling in excitation energy transfer}, + Volume = {114}, + Year = {2014}} + +@article{Hsu09, + Abstract = {The transport of charge via electrons and the transport of excitation + energy via excitons are two processes of fundamental importance in + diverse areas of research. Characterization of electron transfer + (ET) and excitation energy transfer (EET) rates are essential for + a full understanding of, for instance, biological systems (such as + respiration and photosynthesis) and opto-electronic devices (which + interconvert electric and light energy). In this Account, we examine + one of the parameters, the electronic coupling factor, for which + reliable values are critical in determining transfer rates. Although + ET and EET are different processes, many strategies for calculating + the couplings share common themes. We emphasize the similarities + in basic assumptions between the computational methods for the ET + and EET couplings, examine the differences, and summarize the properties, + advantages, and limits of the different computational methods. The + electronic coupling factor is an off-diagonal Hamiltonian matrix + element between the initial and final diabatic states in the transport + processes. ET coupling is essentially the interaction of the two + molecular orbitals (MOs) where the electron occupancy is changed. + Singlet excitation energy transfer (SEET), however, contains a Frster + dipole-dipole coupling as its most important constituent. Triplet + excitation energy transfer (TEET) involves an exchange of two electrons + of different spin and energy; thus, it is like an overlap interaction + of two pairs of MOs. Strategies for calculating ET and EET couplings + can be classified as (1) energy-gap-based approaches, (2) direct + calculation of the off-diagonal matrix elements, or (3) use of an + additional operator to describe the extent of charge or excitation + localization and to calculate the coupling value. Some of the difficulties + in calculating the couplings were recently resolved. Methods were + developed to remove the nondynamical correlation problem from the + highly precise coupled cluster models for ET coupling. It is now + possible to obtain reliable ET couplings from entry-level excited-state + Hamiltonians. A scheme to calculate the EET coupling in a general + class of systems, regardless of the contributing terms, was also + developed. In the past, empirically derived parameters were heavily + invoked in model description of charge and excitation energy drifts + in a solid-state device. Recent advances, including the methods described + in this Account, permit the first-principle quantum mechanical characterization + of one class of the parameters in such descriptions, enhancing the + predictive power and allowing a deeper understanding of the systems + involved.}, + Author = {Hsu, Chao-Ping}, + Date-Added = {2013-12-18 20:21:10 +0000}, + Date-Modified = {2013-12-18 20:21:10 +0000}, + Doi = {10.1021/ar800153f}, + Institution = {Institute of Chemistry, Academia Sinica, 128 Section 2 Academia Road, Nankang, Taipei 115, Taiwan. cherri@sinica.edu.tw}, + Journal = {Acc Chem Res}, + Keywords = {Algorithms; Electron Transport; Electrons; Energy Transfer; Solvents, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {4}, + Pages = {509--518}, + Pii = {10.1021/ar800153f}, + Pmid = {19215069}, + Title = {The electronic couplings in electron transfer and excitation energy transfer.}, + Url = {http://dx.doi.org/10.1021/ar800153f}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800153f}} + +@article{Sch05, + Author = {Schr{\"o}der, G.F. and Alexiev, U. and Grubm{\"u}ller, H.}, + Date-Added = {2013-12-18 20:20:34 +0000}, + Date-Modified = {2013-12-18 20:20:47 +0000}, + Journal = {Biophys. J.}, + Number = {6}, + Pages = {3757--3770}, + Publisher = {Elsevier}, + Title = {Simulation of fluorescence anisotropy experiments: probing protein dynamics}, + Volume = {89}, + Year = {2005}} + +@article{Tre97, + Author = {Tretiak, S. and Chernyak, V. and Mukamel, S.}, + Date-Added = {2013-12-18 20:19:31 +0000}, + Date-Modified = {2013-12-18 20:19:31 +0000}, + Journal = JACS, + Number = {47}, + Pages = {11408--11419}, + Title = {Two-dimensional real-space analysis of optical excitations in acceptor-substituted carotenoids}, + Volume = {119}, + Year = {1997}} + +@article{Kru98, + Author = {Krueger, B.P. and Scholes, G.D. and Fleming, G.R.}, + Date-Added = {2013-12-18 20:18:27 +0000}, + Date-Modified = {2013-12-18 20:18:47 +0000}, + Journal = {J. Phys. Chem. B}, + Number = {27}, + Pages = {5378--5386}, + Publisher = {ACS Publications}, + Title = {Calculation of couplings and energy-transfer pathways between the pigments of LH2 by the ab initio transition density cube method}, + Volume = {102}, + Year = {1998}} + +@article{Fos60, + Author = {Foster, J. M. and Boys, S. F.}, + Date-Added = {2013-12-18 20:16:08 +0000}, + Date-Modified = {2013-12-18 20:16:08 +0000}, + Journal = {Rev. Mod. Phys.,}, + Keywords = {Localization BF}, + Pages = {300--}, + Volume = {32}, + Year = {1960}} + +@article{For48, + Author = {F{\"o}rster, T.}, + Date-Added = {2013-12-18 20:16:02 +0000}, + Date-Modified = {2013-12-18 20:16:02 +0000}, + Journal = {Annu. Phys.}, + Pages = {55--75}, + Volume = {2}, + Year = {1948}} + +@article{Tin05, + Author = {Tinnefeld ,P. and Sauer, M.}, + Date-Added = {2013-12-18 20:12:26 +0000}, + Date-Modified = {2013-12-18 20:12:26 +0000}, + Journal = ACIE, + Pages = {2642-- 2671}, + Title = {Branching Out of Single-Molecule Fluorescence Spectroscopy: Challenges for Chemistry and Influence on Biology}, + Volume = {44}, + Year = {2005}} + +@article{Cha13b, + Author = {Chantzis, Agisilaos and Very, Thibaut and Daniel, Chantal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 20:05:47 +0000}, + Date-Modified = {2013-12-18 20:06:42 +0000}, + Journal = CPL, + Pages = {133--137}, + Publisher = {Elsevier}, + Title = {Theoretical Evidence of Photo-Induced Charge Transfer from DNA to Intercalated Ruthenium (II) Organometallic Complexes}, + Volume = {578}, + Year = {2013}} + +@article{Loo07d, + Author = {Loos, P.-F. and Assfeld, X.}, + Date-Added = {2013-12-18 20:05:29 +0000}, + Date-Modified = {2013-12-18 20:05:29 +0000}, + Journal = {AIP Conf. Proc.}, + Pages = {308--315}, + Title = {Peptidic bond: LSCF +3,+5/MM}, + Volume = {963}, + Year = {2007}} + +@article{Bia11, + Abstract = {A Density Functional Theory (DFT) study of the absorbance and fluorescence + emission characteristics of the cyanine thiazole orange (TO) in solution + and when intercalated in DNA was carried out in combination with + spectrophotometric and spectrofluorometric experiments under different + conditions (temperature, concentration, solvent viscosity). T-jump + relaxation kinetics of the TO monomer-dimer conversion enabled the + thermodynamic parameters of this process to be evaluated. The overall + data collected provided information on the features of the "light-switch" + by the fluorescent TO and the comparison between experimental and + calculated photo-physical properties allowed us to explain and rationalize + both shifts and quenching/enhancing effects on fluorescence due to + solvation, dimerisation and intercalation in the DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Marini, Alberto and Mennucci, Benedetta and Secco, Fernando}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c1cp20812h}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35, 56126 Pisa, Italy.}, + Journal = PCCP, + Keywords = {Benzothiazoles, chemistry; DNA, chemistry; Intercalating Agents, chemistry; Light; Quantum Theory; Quinolines, chemistry; Solutions, chemistry; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jul}, + Number = {27}, + Pages = {12595--12602}, + Pmid = {21660321}, + Title = {Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study.}, + Url = {http://dx.doi.org/10.1039/c1cp20812h}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c1cp20812h}} + +@article{Bia13, + Abstract = {The fluorescent probe 4',6-diamidino-2-phenylindole (DAPI) is a dye + known to interact with polynucleotides in a non-univocal manner, + both intercalation and minor groove binding modes being possible, + and to specifically change its photophysical properties according + to the different environments. To investigate this behavior, quantum-mechanical + calculations using time-dependent density functional theory (TDDFT), + coupled with polarizable continuum and/or atomistic models, were + performed in combination with spectroscopic measurements of the probe + in the different environments, ranging from a homogeneous solution + to the minor groove or intercalation pockets of double stranded nucleic + acids. According to our simulation, the electronic transition involves + a displacement of the electron charge towards the external amidine + groups and this feature makes the absorption energies very environment-sensitive + while a much smaller sensitivity is seen in the fluorescence energies. + Moreover, the calculations show that the DAPI molecule, when minor + groove bound to the nucleic acid, presents both a reduced geometrical + flexibility because of the rigid DNA pocket and a reduced polarization + due to the very "apolar" microenvironment. All these effects can + be used to better understand the observed enhancement of the fluorescence, + which makes it an excellent marker for DNA.}, + Author = {Biancardi, Alessandro and Biver, Tarita and Secco, Fernando and Mennucci, Benedetta}, + Date-Added = {2013-12-18 20:05:23 +0000}, + Date-Modified = {2013-12-18 20:05:23 +0000}, + Doi = {10.1039/c3cp44058c}, + Institution = {Dipartimento di Chimica e Chimica Industriale, Universit{\`a} di Pisa, Via Risorgimento, 35-56126 Pisa, Italy. alessandro.biancardi@for.unipi.it}, + Journal = PCCP, + Keywords = {Animals; Cattle; DNA, chemistry; Fluorescent Dyes, chemistry; Hydrogen-Ion Concentration; Indoles, chemistry; Photochemical Processes; Quantum Theory; Spectrophotometry, Ultraviolet; Time Factors; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {13}, + Pages = {4596--4603}, + Pmid = {23423468}, + Title = {An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.}, + Url = {http://dx.doi.org/10.1039/c3cp44058c}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c3cp44058c}} + +@article{Ama12, + Author = {Amat, Pietro and Nifos{\`\i}, Riccardo}, + Date-Added = {2013-12-18 20:01:57 +0000}, + Date-Modified = {2013-12-18 20:01:57 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {497--508}, + Publisher = {ACS Publications}, + Title = {Spectral ``Fine'' Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State}, + Volume = {9}, + Year = {2012}} + +@article{Cot09, + Author = {Coto, PB and Roca-Sanju{\'a}n, D and Serrano-Andr{\'e}s, L and Mart{\'\i}n-Pend{\'a}s, A and Mart{\'\i}, S and Andr{\'e}s, J}, + Date-Added = {2013-12-18 20:01:51 +0000}, + Date-Modified = {2013-12-18 20:01:51 +0000}, + Journal = JCTC, + Number = {11}, + Pages = {3032--3038}, + Publisher = {ACS Publications}, + Title = {Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo}, + Volume = {5}, + Year = {2009}} + +@article{Das03, + Author = {Das, Abhijit K and Hasegawa, Jun-Ya and Miyahara, Tomoo and Ehara, Masahiro and Nakatsuji, Hiroshi}, + Date-Added = {2013-12-18 20:01:45 +0000}, + Date-Modified = {2013-12-18 20:01:45 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1421--1431}, + Publisher = {Wiley Online Library}, + Title = {Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study}, + Volume = {24}, + Year = {2003}} + +@article{Har13, + Author = {Harris, Travis V and Morokuma, Keiji}, + Date-Added = {2013-12-18 13:03:38 +0000}, + Date-Modified = {2013-12-18 13:03:51 +0000}, + Journal = {Inorg. Chem.}, + Number = {15}, + Pages = {8551--8563}, + Publisher = {ACS Publications}, + Title = {QM/MM Structural and Spectroscopic Analysis of the Di-iron (II) and Di-iron (III) Ferroxidase Site in M Ferritin}, + Volume = {52}, + Year = {2013}} + +@article{And08c, + Author = {Ando, K.}, + Date-Added = {2013-12-18 13:02:22 +0000}, + Date-Modified = {2013-12-18 13:03:16 +0000}, + Journal = JPCB, + Pages = {250--256}, + Title = {Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin:  A Molecular Dynamics Study}, + Volume = {112}, + Year = {2008}} + +@article{LeB08, + __Markedentry = {[laurent-a:6]}, + Abstract = {We report the results of molecular dynamics simulations of electron-transfer + activation parameters of plastocyanin metalloprotein involved as + an electron carrier in natural photosynthesis. We have discovered + that slow, non-ergodic conformational fluctuations of the protein, + coupled to hydrating water, result in a very broad distribution of + donor-acceptor energy gaps far exceeding those observed for commonly + studied inorganic and organic donor-acceptor complexes. The Stokes + shift is not affected by these fluctuations and can be calculated + from solvation models in terms of the linear response of the solvent + dipolar polarization. The non-ergodic character of large-amplitude + protein/water mobility breaks the strong link between the Stokes + shift and the reorganization energy characteristic of equilibrium + (ergodic) theories of electron transfer. This mechanism might be + responsible for fast electronic transitions in natural electron-transfer + proteins characterized by low reaction free energy.}, + Author = {LeBard, David N. and Matyushov, Dmitry V.}, + Date-Added = {2013-12-18 13:02:16 +0000}, + Date-Modified = {2013-12-18 13:02:16 +0000}, + Doi = {10.1021/jp709586e}, + Institution = {Center for Biological Physics, Arizona State University, PO Box 871604, Tempe, Arizona 85287-1604, USA.}, + Journal = JPCB, + Keywords = {Computer Simulation; Electrons; Glass, chemistry; Models, Molecular; Plastocyanin, chemistry; Protein Structure, Tertiary; Proteins, chemistry; Solvents, chemistry; Surface Properties; Thermodynamics; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Apr}, + Number = {16}, + Pages = {5218--5227}, + Pmid = {18341321}, + Title = {Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin.}, + Url = {http://dx.doi.org/10.1021/jp709586e}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp709586e}} + +@article{Cas06b, + Author = {Cascella, M. and Magistrato, A. and Tavernelli, I. and Carloni, P. and Rothlisberger, U.}, + Date-Added = {2013-12-18 13:02:00 +0000}, + Date-Modified = {2013-12-18 13:02:05 +0000}, + Journal = PNAS, + Number = {52}, + Pages = {19641--19646}, + Title = {Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa}, + Volume = {103}, + Year = {2006}} + +@article{Sin06, + Abstract = {A detailed study of the influence of the surrounding protein on magnetic + and optical spectra of metalloproteins is presented using the quantum-mechanical/molecular + mechanical (QM/MM) approach. The well-studied type I copper site + in plastocyanin in the cupric oxidation state is taken as a test + case because its spectroscopic properties have been extensively studied + and are well understood. The calculations have been performed using + nonrelativistic and scalar relativistic (at the level of the zeroth + order regular approximation, ZORA) calculations (B3LYP functional). + Linear response theory has been used to calculate first- and second-order + properties, namely the EPR g-tensor, the central metal hyperfine + couplings (HFCs), the HFCs of the directly coordinating ligands, + as well as superhyperfine couplings (1H, 14N) from remote nuclei, + transition energies, and oscillator strengths. Two different model + systems have been defined that do not and do include important amino + acids from the second coordination sphere, respectively. For comparison, + calculations have been carried out in the gas phase and in a dielectric + continuum (conductor like screening model, COSMO) with a dielectric + constant of four. The best results were obtained at the scalar relativistic + ZORA level for the largest model in conjunction with explicit modeling + of the protein environment through the QM/MM procedure, which is + also considered to be the highest level of theory used in this work. + The protein effects beyond the second coordination sphere were found + to be quite substantial (up to 30% changes on some properties), and + were found to require an explicit treatment of the protein beyond + the second coordination sphere. In addition, the embedding water + cage was found to have a nonnegligible influence on the calculated + spectroscopic data, which is of the same order as the influence of + the protein backbone charges. However, while qualitatively satisfactory, + the errors in the calculated spectroscopic parameters are still substantial, + and can all be traced back to the fact that the linear-response of + the presently available functionals is ``too stiff'' with respect to + the external perturbations at least for the model systems studied + here. Ligand field-based approaches are used to correct for systematic + errors in the DFT procedures. As a consequence, we propose a new + breakdown of the copper hyperfine interaction into Fermi-contact, + spin-dipolar and spin-orbit contributions.}, + Author = {Sinnecker, Sebastian and Neese, Frank}, + Date-Added = {2013-12-18 13:01:54 +0000}, + Date-Modified = {2013-12-18 13:01:54 +0000}, + Journal = JCC, + Number = {12}, + Pages = {1463--1475}, + Publisher = {Wiley Online Library}, + Title = {QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study}, + Volume = {27}, + Year = {2006}} + +@article{Mur11c, + Author = {Murugan, N.A. and Kongsted, J. and Rinkevicius, Z. and {\AA}gren, H.}, + Date-Added = {2013-12-18 12:50:57 +0000}, + Date-Modified = {2013-12-18 12:50:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {Nile-Red}, + Number = {3}, + Pages = {1107--1112}, + Title = {Color modeling of protein optical probes}, + Volume = {14}, + Year = {2011}} + +@article{Aid13, + Abstract = {Attempting to unravel mechanisms in optical probing of proteins, we + have performed pilot calculations of two cationic chromophores-acridine + yellow and proflavin-located at different binding sites within human + serum albumin, including the two primary drug binding sites as well + as a heme binding site. The computational scheme adopted involves + classical molecular dynamics simulations of the ligands bound to + the protein and subsequent linear response polarizable embedding + density functional theory calculations of the excitation energies. + A polarizable embedding potential consisting of point charges fitted + to reproduce the electrostatic potential and isotropic atomic polarizabilities + computed individually for every residue of the protein was used in + the linear response calculations. Comparing the calculated aqueous + solution-to-protein shifts of maximum absorption energies to available + experimental data, we concluded that the cationic proflavin chromophore + is likely not to bind albumin at its drug binding site 1 nor at its + heme binding site. Although agreement with experimental data could + only be obtained in qualitative terms, our results clearly indicate + that the difference in optical response of the two probes is due + to deprotonation, and not, as earlier suggested, to different binding + sites. The ramifications of this finding for design of molecular + probes targeting albumin or other proteins is briefly discussed.}, + Author = {Aidas, K{\k e}stutis and Olsen, J{\'o}gvan Magnus H. and Kongsted, Jacob and {\AA}gren, Hans}, + Date-Added = {2013-12-18 12:34:33 +0000}, + Date-Modified = {2016-10-08 17:33:06 +0000}, + Doi = {10.1021/jp311863x}, + Institution = {Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University, Saul{\.e}tekio al. 9, LT-10222 Vilnius, Lithuania. kestutis.aidas@ff.vu.lt}, + Journal = {J. Phys. Chem. B}, + Keywords = {Absorption; Aminoacridines, chemistry; Binding Sites; Heme, chemistry; Humans; Molecular Dynamics Simulation; Proflavine, chemistry; Protein Structure, Tertiary; Quantum Theory; Serum Albumin, chemistry/metabolism}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {7}, + Pages = {2069--2080}, + Pmid = {23356863}, + Title = {Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.}, + Url = {http://dx.doi.org/10.1021/jp311863x}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp311863x}} + +@article{Eti13, + __Markedentry = {[laurent-a:]}, + Abstract = {We present a time-dependent density functional theory computation + of the absorption spectra of one β-carboline system: the harmane + molecule in its neutral and cationic forms. The spectra are computed + in aqueous solution. The interaction of cationic harmane with DNA + is also studied. In particular, the use of hybrid quantum mechanics/molecular + mechanics methods is discussed, together with its coupling to a molecular + dynamics strategy to take into account dynamic effects of the environment + and the vibrational degrees of freedom of the chromophore. Different + levels of treatment of the environment are addressed starting from + purely mechanical embedding to electrostatic and polarizable embedding. + We show that a static description of the spectrum based on equilibrium + geometry only is unable to give a correct agreement with experimental + results, and dynamic effects need to be taken into account. The presence + of two stable noncovalent interaction modes between harmane and DNA + is also presented, as well as the associated absorption spectrum + of harmane cation.}, + Author = {Etienne, Thibaud and Very, Thibaut and Perp{\`e}te, Eric A. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:42 +0000}, + Date-Modified = {2016-10-08 17:33:00 +0000}, + Doi = {10.1021/jp4017882}, + Institution = {Universit{\'e} de Lorraine-Nancy, Th{\'e}orie-Mod{\'e}lisation-Simulation, SRSMC, Boulevard des Aiguillettes, BP 70239, 54506, Vandoeuvre-l{\`e}s-Nancy.}, + Journal = {J. Phys. Chem. B}, + Keywords = {Cations, chemistry; DNA, chemistry; Gases, chemistry; Harmine, analogs /&/ derivatives/chemistry; Hydrogen-Ion Concentration; Molecular Dynamics Simulation; Quantum Theory; Solutions, chemistry; Spectrophotometry; Water, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {May}, + Number = {17}, + Pages = {4973--4980}, + Pmid = {23541279}, + Title = {A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.}, + Url = {http://dx.doi.org/10.1021/jp4017882}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp4017882}} + +@article{Ver12, + __Markedentry = {[laurent-a:]}, + Abstract = {The UV/Visible absorption properties of a polypyridyl ruthenium complex + upon intercalation on DNA are studied at the mixed quantum mechanics + molecular mechanics level of theory. Vertical excitation transitions + are computed by time dependent density functional theory. Particular + emphasis is put on the different levels at which the macromolecular + environment is treated, and in particular on the analysis of the + effect of mechanical, electrostatic and polarizable embedding. We + show that with the highest level of theory the experimental absorption + wavelengths are reproduced with a difference of only 2 or 3 nm for + the low energy bands. The systematic analysis of the individual vertical + transitions allows us to get much more insights into the role played + by the environment, in particular, in metal to ligand and intra ligand + charge transfer transitions that can lead to the production of DNA + oxidative lesions exploitable in phototherapy.}, + Author = {Very, Thibaut and Despax, St{\'e}phane and H{\'e}braud, Pascal and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:32:36 +0000}, + Date-Modified = {2019-08-02 15:56:11 +0200}, + Doi = {10.1039/c2cp40935f}, + Institution = {Equipe de Chimie et Biochimie Th{\'e}oriques SRSMC, Universit{\'e} de Lorraine Nancy, BP 70239, Boulevard des Aiguillettes, 54506 Vandoeuvre-l{\'e}s-Nancy, France.}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {DNA, chemistry; Models, Molecular; Molecular Structure; Organometallic Compounds, chemical synthesis/chemistry; Phenazines, chemical synthesis/chemistry; Quantum Theory; Spectrophotometry, Ultraviolet}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Sep}, + Number = {36}, + Pages = {12496--12504}, + Pmid = {22700035}, + Title = {Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+.}, + Url = {http://dx.doi.org/10.1039/c2cp40935f}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/c2cp40935f}} + +@article{Mon13, + __Markedentry = {[laurent-a:]}, + Abstract = {Molecular mechanics methods can efficiently compute the macroscopic + properties of a large molecular system but cannot represent the electronic + changes that occur during a chemical reaction or an electronic transition. + Quantum mechanical methods can accurately simulate these processes, + but they require considerably greater computational resources. Because + electronic changes typically occur in a limited part of the system, + such as the solute in a molecular solution or the substrate within + the active site of enzymatic reactions, researchers can limit the + quantum computation to this part of the system. Researchers take + into account the influence of the surroundings by embedding this + quantum computation into a calculation of the whole system described + at the molecular mechanical level, a strategy known as the mixed + quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy + of this embedding varies according to the types of interactions included, + whether they are purely mechanical or classically electrostatic. + This embedding can also introduce the induced polarization of the + surroundings. The difficulty in QM/MM calculations comes from the + splitting of the system into two parts, which requires severing the + chemical bonds that link the quantum mechanical subsystem to the + classical subsystem. Typically, researchers replace the quantoclassical + atoms, those at the boundary between the subsystems, with a monovalent + link atom. For example, researchers might add a hydrogen atom when + a C-C bond is cut. This Account describes another approach, the Local + Self Consistent Field (LSCF), which was developed in our laboratory. + LSCF links the quantum mechanical portion of the molecule to the + classical portion using a strictly localized bond orbital extracted + from a small model molecule for each bond. In this scenario, the + quantoclassical atom has an apparent nuclear charge of +1. To achieve + correct bond lengths and force constants, we must take into account + the inner shell of the atom: for an sp(3) carbon atom, we consider + the two core 1s electrons and treat that carbon as an atom with three + electrons. This results in an LSCF+3 model. Similarly, a nitrogen + atom with a lone pair of electrons available for conjugation is treated + as an atom with five electrons (LSCF+5). This approach is particularly + well suited to splitting peptide bonds and other bonds that include + carbon or nitrogen atoms. To embed the induced polarization within + the calculation, researchers must use a polarizable force field. + However, because the parameters of the usual force fields include + an average of the induction effects, researchers typically can obtain + satisfactory results without explicitly introducing the polarization. + When considering electronic transitions, researchers must take into + account the changes in the electronic polarization. One approach + is to simulate the electronic cloud of the surroundings by a continuum + whose dielectric constant is equal to the square of the refractive + index. This Electronic Response of the Surroundings (ERS) methodology + allows researchers to model the changes in induced polarization easily. + We illustrate this approach by modeling the electronic absorption + of tryptophan in human serum albumin (HSA).}, + Author = {Monari, Antonio and Rivail, Jean-Louis and Assfeld, Xavier}, + Date-Added = {2013-12-18 12:30:15 +0000}, + Date-Modified = {2017-08-22 16:31:46 +0000}, + Doi = {10.1021/ar300278j}, + Institution = {Th{\'e}orie Mod{\'e}lisation Simulation, Universit{\'e} de Lorraine, SRSMC UMR 7565, Vand{\oe}uvre-l{\`e}s-Nancy F-54506, France.}, + Journal = {Acc. Chem. Res.}, + Keywords = {Amino Acid Motifs; Molecular Dynamics Simulation; Proteins, chemistry; Tryptophan, chemistry}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Feb}, + Number = {2}, + Pages = {596--603}, + Pmid = {23249409}, + Title = {Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.}, + Url = {http://dx.doi.org/10.1021/ar300278j}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar300278j}} + +@article{For06, + Abstract = {In the QM/MM method we have developed (LSCF/MM), the QM and the MM + parts are held together by means of strictly localized bonding orbitals + (SLBOs). Generally these SLBOs are derived from localized bond orbitals + (LBOs) that undergo tails deletion, resulting in a nonpredictable + change of their properties. An alternative set of SLBOs is provided + by the extremely localized molecular orbitals (ELMOs) approach, where + the orbitals are rigorously localized on some prefixed atoms without + tails on the other atoms of the molecule. A comparative study of + SLBOs arising from various localization schemes and ELMOs is presented + to test the reliability and the transferability of these functions + within the Local Self-Consistent Field (LSCF) framework. Two types + of chemical bonds were considered: C--C and C--O single bonds. The + localized functions are obtained on the ethane and the methanol molecules, + and are tested on beta-alanine and diethyl ether molecules. Moreover, + the various protonation forms of beta-alanine have been investigated + to illustrate how well the polarity variation of the chemical bond + can be handled throughout a chemical process. At last, rotation energy + profiles around C--C and C--O bonds are reproduced for butane and + fluoromethanol. Energetic, geometric, as well as electronic factors + all indicate that ELMO functions are much more transferable from + one molecule to another, leading to results closer to the usual SCF + reference than any other calculations involving any other localized + orbitals. When the shape of the orbital is the most important factor + then ELMO functions will perform as well as any other localized orbital.}, + Author = {Fornili, A. and Moreau, Y. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = JCC, + Keywords = {LSCF}, + Pages = {515--523}, + Title = {On the Suitability of Strictly Localized Orbitals for Hybrid QM/MM Calculations.}, + Volume = {27}, + Year = {2006}} + +@article{For06a, + Author = {Fornili, A. and Loos, P.-F. and Sironi, M. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:17 +0000}, + Date-Modified = {2013-12-18 12:29:17 +0000}, + Journal = CPL, + Pages = {236--240}, + Title = {Frozen core orbitals as an alternative to specific frontier bondpotential in hybrid Quantum Mechanics/Molecular Mechanics methods.}, + Volume = {427}, + Year = {2006}} + +@article{Fer02a, + Abstract = {The pure quantum mechanics method, called Local Self-Consistent Field + (LSCF), that allows to optimize a wave function within the constraint + that some predefined spinorbitals are kept frozen, is discussed. + These spinorbitals can be of any shape, and their occupation numbers + can be 0 or 1. Any post-Hartree-Fock method, based on the restricted + or unrestricted Hartree-Fock Slater determinant, and Kohn-Sham-based + DFT method are available. The LSCF method is easily applied to hybrid + quantum mechanics/molecular mechanics (QM/MM) procedure where the + quantum and the classical parts are covalently bonded. The complete + methodology of our hybrid QM/MM scheme is detailed for studies of + macromolecular systems. Not only the energy but also the gradients + are derived; thus, the full geometry optimization of the whole system + is feasible. We show that only specific force field parameters are + needed for a correct description of the molecule, they are given + for some general chemical bonds. A careful analysis of the errors + induced by the use of molecular mechanics in hybrid computation show + that a general procedure can be derived to obtain accurate results + at low computation effort. The methodology is applied to the structure + determination of the crambin protein and to Menshutkin reactions + between primary amines and chloromethane.}, + Author = {Ferr\'e, N. and Assfeld, X. and Rivail, J.-L.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Institution = {Equipe de Chimie et Biochimie th\' eoriques, UMR Universit\' e Henri Poincar\' e, CNRS No. 7565, Vandoeuvre-l\`es-Nancy, France.}, + Journal = JCC, + Keywords = {LSCF; Roothan; gradient;FBP}, + Month = {Apr}, + Number = {6}, + Pages = {610--624}, + Pii = {10.1002/jcc.10058}, + Pmid = {11939595}, + Title = {Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.}, + Url = {http://dx.doi.org/10.1002/jcc.10058}, + Volume = {23}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10058}} + +@article{Fer02b, + Author = {Ferr\'e, N. and Assfeld, X.}, + Date-Added = {2013-12-18 12:29:04 +0000}, + Date-Modified = {2013-12-18 12:29:04 +0000}, + Journal = JCP, + Owner = {adele}, + Pages = {4119--4125}, + Timestamp = {2009.07.13}, + Title = {Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states}, + Volume = {117}, + Year = {2002}} + +@article{Lau10a, + Author = {Laurent, A.D. and Assfeld, X.}, + Date-Added = {2013-12-18 12:22:37 +0000}, + Date-Modified = {2013-12-18 12:22:37 +0000}, + Journal = {Interdiscip. Sci. Comput. Life Sci.}, + Number = {1}, + Pages = {38--47}, + Publisher = {Springer}, + Title = {Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores}, + Volume = {2}, + Year = {2010}} + +@article{Bra11b, + Author = {Bravaya, K.B. and Grigorenko, B.L. and Nemukhin, A.V. and Krylov, A.I.}, + Date-Added = {2013-12-18 12:17:21 +0000}, + Date-Modified = {2013-12-18 20:07:32 +0000}, + Journal = ACR, + Notes = {in press}, + Pages = {265--275}, + Title = {Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Proteins and Their Chromophores}, + Volume = {45}, + Year = {2011}} + +@article{Epi09, + Author = {Epifanovsky, E. and Polyakov, I. and Grigorenko, B. and Nemukhin, A. and Krylov, A. I.}, + Date-Added = {2013-12-18 12:17:01 +0000}, + Date-Modified = {2013-12-18 20:08:11 +0000}, + Doi = {10.1021/ct900143j}, + Journal = JCTC, + Pages = {1895---1906}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct900143j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct900143j}} + +@article{Fil09, + Author = {Filippi, Claudia and Zaccheddu, Maurizio and Buda, Francesco}, + Date-Added = {2013-12-18 12:16:48 +0000}, + Date-Modified = {2013-12-18 12:16:48 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2074--2087}, + Publisher = {ACS Publications}, + Title = {Absorption spectrum of the green fluorescent protein chromophore: a difficult case for ab initio methods?}, + Volume = {5}, + Year = {2009}} + +@article{Lis12, + Abstract = {Understanding and rationalization of the optical properties of fluorescent + proteins are of great importance for life sciences due to their numerous + applications as fluorescent biomarkers. Time-dependent density functional + theory (TD-DFT) is a computationally appealing approach to accomplish + this task. We present an evaluation of the performance of commonly + used XC-functionals for the prediction of excitation energies of + GFP-like chromophores. In particular, we have considered the TD-DFT + vertical excitation energies of chromophores displaying different + charge states. We compare the quality of six XC-functionals, belonging + to the GGA, hybrid and Coulomb-attenuated classes of XC-functionals, + by comparison with RI-CC2 results. We find that none of the tested + XC-functionals are capable of providing a simultaneous good description + of all charge states and, interestingly, the hybrid functionals are + found to give the overall best performance. The Coulomb-attenuated + CAM-B3LYP functional systematically overestimates the excitation + energies of the charged states; however, its error has the attractive + feature of being size-independent and almost identical for the considered + anionic and cationic systems. Finally, we have explored the possibility + of optimizing the attenuation parameter to yield overall excitation + energies in good agreement with RI-CC2 results. On the basis of these + predictions, however, there does not appear to be a common attenuation + parameter minimizing the deviation for every charge state}, + Author = {List, Nanna Holmgaard and Olsen, J{\'o}gvan Magnus and Rocha-Rinza, Tom{\'a}s and Christiansen, Ove and Kongsted, Jacob}, + Date-Added = {2013-12-18 12:13:52 +0000}, + Date-Modified = {2013-12-18 12:13:52 +0000}, + Journal = IJQC, + Number = {3}, + Pages = {789--800}, + Publisher = {Wiley Online Library}, + Title = {Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models}, + Volume = {112}, + Year = {2012}} + +@article{Pol09, + Author = {Polyakov, Igor and Epifanovsky, Evgeny and Grigorenko, Bella and Krylov, Anna I. and Nemukhin, Alexander}, + Date-Added = {2013-12-18 12:13:46 +0000}, + Date-Modified = {2013-12-18 12:13:46 +0000}, + Doi = {10.1021/ct9001448}, + Journal = JCTC, + Pages = {1907---1914}, + Title = {Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water}, + Volume = {5}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct9001448}} + +@article{Nif07a, + Author = {Nifos\`i, R. and amat, P. and Tozzini, V.}, + Date-Added = {2013-12-18 12:13:38 +0000}, + Date-Modified = {2013-12-18 12:13:38 +0000}, + Journal = JCC, + Pages = {2366--2377}, + Title = {Variation of Spectral, Structural, and Vibrational Properties within the Intrinsically Fluorescent Proteins Family: A Density Functional Study}, + Volume = {28}, + Year = {2007}} + +@article{Lop05, + Author = {Lopez, X. and Marques, M.A.L. and Castro, A. and Rubio, A.}, + Date-Added = {2013-12-18 12:13:30 +0000}, + Date-Modified = {2013-12-18 12:13:30 +0000}, + Journal = JACS, + Pages = {12329--12337}, + Title = {Optical absorption of BFP: a first-principles study}, + Volume = {127}, + Year = {2005}} + +@article{Reu02, + Author = {Reuter, N. and Lin, H. and Thiel, W.}, + Date-Added = {2013-12-18 12:13:24 +0000}, + Date-Modified = {2013-12-18 12:13:24 +0000}, + Journal = JPCB, + Pages = {6310--6321}, + Title = {Green Fluorescent Proteins: Empirical Force Field for the Neutral and Deprotonated Forms of the Chromophore. Molecular Dynamics Simulations of the Wild Type and S65T Mutant}, + Volume = {106}, + Year = {2002}} + +@unpublished{zzz-tdrev-2, + Date-Added = {2013-12-18 12:10:08 +0000}, + Date-Modified = {2013-12-18 12:10:08 +0000}, + Note = {A web of science search revealed more than 150 papers on the topic.}} + +@article{Leb13, + Abstract = { Density functional theory (DFT) and time-dependent DFT are useful computational approaches frequently used in the dye-sensitized solar cell (DSSC) community in order to analyze experimental results and to clarify the elementary processes involved in the working principles of these devices. Indeed, despite these significant contributions, these methods can provide insights that go well beyond a purely descriptive aim, especially when suitable computational approaches and methodologies for interpreting and validating the computational outcomes are developed. In the present contribution, the possibility of using recently developed computational approaches to design and interpret the macroscopic behavior of DSSCs is exemplified by the study of the performances of three new TiO2-based DSSCs making use of organic dyes, all belonging to the expanded pyridinium family. }, + Author = {Le Bahers, Tangui and Pauport{\'e}, Thierry and Lain{\'e}, Philippe P. and Labat, Fr{\'e}d{\'e}ric and Adamo, Carlo and Ciofini, Ilaria}, + Date-Added = {2013-12-17 08:33:59 +0000}, + Date-Modified = {2013-12-17 08:34:09 +0000}, + Doi = {10.1021/jz400046p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400046p}, + Journal = {J. Phys. Chem. Lett.}, + Number = {6}, + Pages = {1044-1050}, + Title = {Modeling Dye-Sensitized Solar Cells: From Theory to Experiment}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400046p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400046p}} + +@article{Nam12, + Abstract = { A series of organic sensitizers with the direct electron injection mechanism and a high molar extinction coefficient comprising double donors, a Ï€-spacer, and anchoring acceptor groups (D--D--Ï€--A type) were synthesized and characterized by experimental and theoretical methods for dye-sensitized solar cells. (E)-2-Cyano-3-(5″-(4-((4-(3,6-di-tert-butylcarbazol-9-yl)phenyl)dodecylamino)phenyl)-[2,2′:5′,2″-terthiophene]-5-yl)acrylic acid showed performance with a maximal incident photon to electron conversion efficiency of 83%, Jsc value of 10.89 mA cm--2, Voc value of 0.70 V, and fill factor of 0.67, which correspond to an overall conversion efficiency of 5.12% under AM 1.5G illumination. The molecular geometry, electronic structure, and excited states were investigated with density functional theory, time-dependent density functional theory, and the symmetry-adapted cluster-configuration interaction method. The double donor moieties not only contribute to enhancement of the electron-donating ability, but also inhibit aggregation between dye molecules and prevent iodide/triiodide in the electrolyte from recombining with injected electrons in TiO2. Detailed assignments of the UV--vis spectra below the ionization threshold are given. The low-lying light-harvesting state has intramolecular charge transfer character with a high molar extinction coefficient because of the long Ï€-spacer. Our experimental and theoretical findings support the potential of direct electron injection from the dye to TiO2 in one step with electronic excitation for the present D--D--Ï€--A sensitizers. The direct electron injection, inhibited aggregation, and high molar extinction coefficient may be the origin of the observed high efficiency. This type of D--D--Ï€--A structure with direct electron injection would simplify the strategy for designing organic sensitizers. }, + Author = {Namuangruk, Supawadee and Fukuda, Ryoichi and Ehara, Masahiro and Meeprasert, Jittima and Khanasa, Tanika and Morada, Somphob and Kaewin, Tinnagon and Jungsuttiwong, Siriporn and Sudyoadsuk, Taweesak and Promarak, Vinich}, + Date-Added = {2013-12-17 08:30:59 +0000}, + Date-Modified = {2013-12-17 08:31:09 +0000}, + Doi = {10.1021/jp304489t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp304489t}, + Journal = {J. Phys. Chem. C}, + Number = {49}, + Pages = {25653-25663}, + Title = {D--D--Ï€--A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp304489t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp304489t}} + +@article{Ima09, + Abstract = { Recently, dye-sensitized solar cells have attracted much attention relevant to global environmental issues. Thus far, ruthenium(II) bipyridyl complexes have proven to be the most efficient TiO2 sensitizers in dye-sensitized solar cells. However, a gradual increment in the highest power conversion efficiency has been recognized in the past decade. More importantly, considering that ruthenium is a rare metal, novel dyes without metal or using inexpensive metal are desirable for highly efficient dye-sensitized solar cells. Large Ï€-aromatic molecules, such as porphyrins, phthalocyanines, and perylenes, are important classes of potential sensitizers for highly efficient dye-sensitized solar cells, owing to their photostability and high light-harvesting capabilities that can allow applications in thinner, low-cost dye-sensitized solar cells. Porphyrins possess an intense Soret band at 400 nm and moderate Q bands at 600 nm. Nevertheless, the poor light-harvesting properties relative to the ruthenium complexes have limited the cell performance of porphyrin-sensitized TiO2 cells. Elongation of the Ï€ conjugation and loss of symmetry in porphyrins cause broadening and a red shift of the absorption bands together with an increasing intensity of the Q bands relative to that of the Soret band. On the basis of the strategy, the cell performance of porphyrin-sensitized solar cells has been improved intensively by the enhanced light absorption. Actually, some push--pull-type porphyrins have disclosed a remarkably high power conversion efficiency (6--7%) that was close to that of the ruthenium complexes. Phthalocyanines exhibit strong absorption around 300 and 700 nm and redox features that are similar to porphyrins. Moreover, phthalocyanines are transparent over a large region of the visible spectrum, thereby enabling the possibility of using them as ``photovoltaic windows''. However, the cell performance was poor, owing to strong aggregation and lack of directionality in the excited state. Novel unsymmetrical zinc phthalocyanine sensitizers with ``push'' and ``pull'' groups have made it possible to reduce the aggregation on a TiO2 surface, tune the level of the excited state, and strengthen the electronic coupling between the phthalocyanine core and the TiO2 surface. As a result, the power conversion efficiency of up to 3.5% has been achieved. Perylenes are well-known as chemically, thermally, and photophysically stable dyes and have been used in various optical devices and applications. Nevertheless, the power conversion efficiency remained low compared to other organic dyes. The origin of such limited cell performance is the poor electron-donating abilities of the perylenes, which makes it difficult to inject electrons from the excited singlet state of the perylenes to the conduction band of the TiO2 electrode efficiently. Strongly electron-donating perylene carboxylic acid derivatives with amine substituents at their perylene core have allowed us to increase the power conversion efficiency of up to ∼7% in perylene-sensitized solar cells. The efficiency of large Ï€-aromatic molecule-sensitized solar cells could be improved significantly if the dyes with larger red and near-infrared absorption could be developed. }, + Author = {Imahori, Hiroshi and Umeyama, Tomokazu and Ito, Seigo}, + Date-Added = {2013-12-17 08:28:59 +0000}, + Date-Modified = {2018-06-14 10:21:20 +0000}, + Doi = {10.1021/ar900034t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900034t}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1809-1818}, + Title = {Large Ï€-Aromatic Molecules as Potential Sensitizers for Highly Efficient Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900034t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900034t}} + +@article{How08, + Abstract = { Solid-state dye-sensitized solar cells were fabricated using the organic hole-transporting medium (HTM) 2,2`7,7`-tetrakis-(N,N-di-p-methoxyphenyl-amine)-9,9`-spirobifluorene (spiro-MeOTAD), and three organic indoline-based sensitizer dyes with high molar extinction coefficients. The cells were characterized by several techniques, including spectral response measurements, photovoltage decay transients, intensity modulated photovoltage spectroscopy (IMVS), and charge extraction. The differences in apparent electron lifetime observed for cells fabricated using the three dyes are attributed in part to changes in the surface dipole potential at the TiO2/spiro-MeOTAD interface, which shift the TiO2 conduction band energy relative to the Fermi level of the HTM. These energy shifts influence both the open circuit voltage (as a result of changes in free electron density) and the short circuit current (as a consequence of changes in the overlap between the dye LUMO level and the conduction band). A self-consistent approach was used to derive the positions of the conduction band relative to the spiro-MeOTAD redox Fermi level for cells fabricated using the three dyes. The analysis also provided estimates of the free electron lifetime in spiro-MeOTAD cells. In order to evaluate the possible contribution of the adsorbed dyes to the observed changes in surface dipole potential, their dipole moments were estimated using ab initio density functional theory (DFT) calculations. Comparison of the calculated dipole contributions with the experimentally measured shifts in conduction band energy revealed that other factors such as proton adsorption may be predominant in determining the surface dipole potential. }, + Author = {Howie, Wendy H. and Claeyssens, Frederik and Miura, Hidetoshi and Peter, Laurence M.}, + Date-Added = {2013-12-17 08:28:21 +0000}, + Date-Modified = {2013-12-17 08:28:30 +0000}, + Doi = {10.1021/ja076525+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076525%2B}, + Journal = {J. Am. Chem. Soc.}, + Number = {4}, + Pages = {1367-1375}, + Title = {Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076525%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076525+}} + +@article{Yel13, + Abstract = { To improve their efficiency beyond the state-of-the-art, D--Ï€--A dyes must display increased spectral breadth and account for the physical limitations observed in the dye-sensitized solar cells. In particular, they should be designed to control the electron-transfer processes that ensure efficient dye-regeneration and prevent undesired electron recombination. In this article, the electronic and steric properties of a fluorene donor are engineered to meet all these requirements. This elegant donor is featured along with a cyclopentadithiophene bridge and a cyanoacrylic acid acceptor in JF419. A thorough comparison with Y123 and C218 demonstrates the relevance of the design. Relative to conventional donors, the fluorene construct described here enhances the light-harvesting properties, because of its exceptional electron-donating character. The functionalities used to induce the electronic push through the D--Ï€--A structure also provide the dye with favorable steric properties. Indeed, the substitution around the fluorene core adequately insulates the TiO2 surface from the electrolyte, which prevents back-recombination and prolongs the electron lifetime in the semiconductor. Furthermore, compared to analogous dyes, JF419 maintains nearly quantitative regeneration efficiency, despite the lower regeneration driving force. The root of this observation is contributed to a significantly more delocalized hole in the photo-oxidized JF419* +, which is highlighted through transient absorption spectroscopy and quantum chemical calculations. The design principles established are relevant to the development of more comprehensive sensitizers, as evidenced by the 10.3% efficiency obtained in cobalt-based liquid dye-sensitized solar cells. }, + Author = {Yella, Aswani and Humphry-Baker, Robin and Curchod, Basile F. E. and Ashari Astani, Negar and Teuscher, Jo{\"e}l and Polander, Lauren E. and Mathew, Simon and Moser, Jacques-E. and Tavernelli, Ivano and Rothlisberger, Ursula and Gr{\"a}tzel, Michael and Nazeeruddin, Md. Khaja and Frey, Julien}, + Date-Added = {2013-12-17 08:27:34 +0000}, + Date-Modified = {2013-12-17 08:27:43 +0000}, + Doi = {10.1021/cm401593b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm401593b}, + Journal = {Chem. Mater.}, + Number = {13}, + Pages = {2733-2739}, + Title = {Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Volume = {25}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm401593b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm401593b}} + +@article{Lab12, + Author = {Labat, Fr{\'e}d{\'e}ric and Le Bahers, Tangui and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-12-17 07:40:46 +0000}, + Date-Modified = {2013-12-17 07:40:53 +0000}, + Doi = {10.1021/ar200327w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar200327w}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1268-1277}, + Title = {First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar200327w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar200327w}} + +@article{Bau12, + Author = {Baumeier, Bj{\"o}rn and Andrienko, Denis and Ma, Yuchen and Rohlfing, Michael}, + Date-Added = {2013-12-17 07:35:38 +0000}, + Date-Modified = {2013-12-17 07:35:49 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {997-1002}, + Title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory}, + Volume = {8}, + Year = {2012}} + +@article{Fab12, + Author = {Faber, Carina and Duchemin, Ivan and Deutsch, Thierry and Blase, Xavier}, + Date-Added = {2013-12-17 07:35:01 +0000}, + Date-Modified = {2017-01-18 03:13:35 +0000}, + Journal = {Phys. Rev. B}, + Month = {Oct}, + Pages = {155315}, + Publisher = {American Physical Society}, + Title = {Many-Body Green's Function Study of Coumarins for Dye-Sensitized Solar Cells}, + Volume = {86}, + Year = {2012}} + +@article{Alb98b, + Author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + Date-Added = {2013-12-17 07:34:23 +0000}, + Date-Modified = {2013-12-17 07:34:29 +0000}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Pages = {4510--4513}, + Title = {\textit{Ab Initio} Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, + Volume = {80}, + Year = {1998}} + +@article{Sha66, + Author = {Sham, L. J. and Rice, T. M.}, + Date-Added = {2013-12-17 07:33:45 +0000}, + Date-Modified = {2013-12-17 07:33:48 +0000}, + Issue = {2}, + Journal = {Phys. Rev.}, + Month = {Apr}, + Pages = {708--714}, + Publisher = {American Physical Society}, + Title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, + Volume = {144}, + Year = {1966}} + +@article{Ary98, + Author = {Aryasetiawan, F and Gunnarsson, O}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:33:07 +0000}, + Journal = {Rep. Prog. Phys.}, + Number = {3}, + Pages = {237}, + Title = {The GW method}, + Volume = {61}, + Year = {1998}} + +@incollection{Aul99, + Author = {Aulbur, Wilfried G. and J\"onsson, Lars and Wilkins, John W.}, + Booktitle = {Solid State Physics}, + Date-Added = {2013-12-17 07:32:46 +0000}, + Date-Modified = {2013-12-17 07:43:02 +0000}, + Editor = {H. Ehrenreich and F. Spaepen}, + Pages = {1-218}, + Publisher = {Academic Press}, + Title = {Quasiparticle Calculations in Solids}, + Volume = {54}, + Year = {1999}} + +@article{Par11b, + Abstract = {We have studied the emission features of the fluorescent polarity-sensitive + probes known as Prodan and Laurdan in a liquid-crystalline DPPC bilayer. + To this purpose, we have combined high-level quantum mechanical electronic + structure calculations with a molecular field theory for the positional-orientational-conformational + distribution of the probes, in their ground and excited states, inside + of the lipid bilayer, taking into account at both levels the nonuniformity + and anisotropy of the environment. Thus, we can interpret the features + of the fluorescence spectra of Prodan and Laurdan in relation to + the position and orientation of their chromophore in the bilayer. + We have found that the environment polarity is not sufficient to + explain the large red shifts experimentally observed and that specific + effects due to hydrogen bonding must be considered. We show that + the orientation of the probe is important in determining the accessibility + to water of the H-bond-acceptor group; in the case of Laurdan interesting + conformational effects are highlighted.}, + Author = {Parisio, Giulia and Marini, Alberto and Biancardi, Alessandro and Ferrarini, Alberta and Mennucci, Benedetta}, + Date-Added = {2013-12-16 13:52:59 +0000}, + Date-Modified = {2013-12-16 13:53:05 +0000}, + Doi = {10.1021/jp205163w}, + Institution = {Dipartimento di Scienze Chimiche, Universit{\`a} di Padova, via Marzolo 1, 35131 Padova, Italy.}, + Journal = JPCB, + Keywords = {1,2-Dipalmitoylphosphatidylcholine, chemistry; 2-Naphthylamine, analogs /&/ derivatives/chemistry; Fluorescent Dyes, chemistry; Hydrogen Bonding; Laurates, chemistry; Lipid Bilayers, chemistry; Molecular Dynamics Simulation; Quantum Theory; Spectrometry, Fluorescence}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Aug}, + Number = {33}, + Pages = {9980--9989}, + Pmid = {21770447}, + Title = {Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties.}, + Url = {http://dx.doi.org/10.1021/jp205163w}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp205163w}} + +@article{Kov99, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:24 +0000}, + Journal = JCP, + Pages = {10095}, + Title = {Self-consistent description of a metal--water interface by the Kohn--Sham density functional theory and the three-dimensional reference interaction site model}, + Volume = {110}, + Year = {1999}} + +@article{Kov00, + Author = {Kovalenko, Andriy and Hirata, Fumio}, + Date-Added = {2013-12-16 13:44:16 +0000}, + Date-Modified = {2013-12-16 13:44:20 +0000}, + Journal = JCP, + Pages = {10391}, + Title = {Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach}, + Volume = {112}, + Year = {2000}} + +@article{Cra08b, + Abstract = {Continuum mean-field models that have been carefully designed to address + the various electrostatic and nonelectrostatic interactions that + develop between a molecule and a surrounding medium are particularly + efficient tools for studying the effects of condensed phases on molecular + structure, energetics, properties, spectra, interaction potentials, + and dynamics. The SM8 model may be combined with density functional + theory or Hartree-Fock theory to describe a solute's electronic structure + and its self-consistent-field polarization by a solvent. A key feature + is the use of class IV charge models to obtain accurate charge distributions + (either in the vapor phase or in solution), even when using small + basis sets that are affordable for large systems. A second key feature + is that nonelectrostatic effects due to cavity formation, dispersion + interactions, and changes in solvent structure are included in terms + of empirical atomic surface tensions that depend on geometry but + do not require atom-type assignments by the user. Use of an analytic + surface area algorithm provides very stable energy gradients that + allow geometry optimization in solution. The SM8 continuum model, + the culmination of a series of SMx models (x = 1-8), permits the + modeling of such diverse media as aqueous and organic solvents, soils, + lipid bilayers, and air-water interfaces. In addition to predicting + accurate transfer free energies between gaseous and condensed phases + or between two different condensed phases, SMx models have been useful + for predicting the significant influence of condensed phases on processes + associated with a change in molecular charge, including acid/base + equilibria and oxidation/reduction processes. In this Account, we + provide an overview of the algorithms associated with the computation + of free energies of solvation in the SM8 model. We also compare the + accuracies of the SM8 model with those of other continuum solvation + models. Finally, we highlight applications of the SM8 models to compute + ionic solvation free energies, oxidation and reduction potentials, + and pK(a) values.}, + Author = {Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2013-12-16 13:42:58 +0000}, + Date-Modified = {2013-12-16 13:43:09 +0000}, + Doi = {10.1021/ar800019z}, + Institution = {Department of Chemistry and Supercomputer Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA. cramer@umn.edu}, + Journal = {Acc. Chem. Res.}, + Language = {eng}, + Medline-Pst = {ppublish}, + Month = {Jun}, + Number = {6}, + Pages = {760--768}, + Pmid = {18512970}, + Title = {A universal approach to solvation modeling.}, + Url = {http://dx.doi.org/10.1021/ar800019z}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar800019z}} + +@misc{ctc-sc-1, + Date-Added = {2013-12-03 15:45:42 +0000}, + Date-Modified = {2013-12-03 15:47:15 +0000}, + Note = {For the records, this effect cannot be attributed to neq effects, as the cLR and SS calculations indicate trifling differences between eq and neq ground-state energies for emission.}} + +@article{Per12b, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Tesson and Denis Jacquemin and Fran{\c c}ois Maurel}, + Date-Added = {2013-12-02 18:35:32 +0000}, + Date-Modified = {2014-05-15 10:54:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Excited-states}, + Number = {0}, + Pages = {167 - 176}, + Title = {On the photochromic properties of dithienylethenes grafted on gold clusters}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006645}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.12.016}} + +@article{Kud06, + Author = {Kudernac, T. and van der Molen, S. J. and van Wees, B. J. and Feringa, B. L.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {3597--3599}, + Year = 2006} + +@article{Per07e, + Author = {Perrier, A. and Maurel, F. and Aubard, J.}, + Date-Added = {2013-12-02 18:32:42 +0000}, + Date-Modified = {2013-12-02 18:32:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9688--9698}, + Title = {Theoretical Study of the Electronic and Optical Properties of Photochromic Dithienylethene Derivatives Connected to Small Gold Clusters}, + Volume = {111}, + Year = 2007} + +@article{Kub13, + Author = {Kubota, Yasuhiro and Ozaki, Yousuke and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2013-12-02 16:41:12 +0000}, + Date-Modified = {2013-12-06 10:34:21 +0000}, + Doi = {10.1021/jo400879g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400879g}, + Journal = {J. Org. Chem.}, + Number = {14}, + Pages = {7058-7067}, + Title = {Synthesis and Fluorescence Properties of Pyrimidine Mono- and Bisboron Complexes}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400879g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400879g}} + +@article{Wan13c, + Author = {Danfeng Wang and Rui Liu and Chen Chen and Shifan Wang and Jin Chang and Chunhui Wu and Hongjun Zhu and Eric R. Waclawik}, + Date-Added = {2013-12-02 16:40:00 +0000}, + Date-Modified = {2013-12-17 14:04:10 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {1}, + Pages = {240--249}, + Title = {Synthesis, photophysical and electrochemical properties of aza-boron-diquinomethene complexes}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813001745}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.05.009}} + +@article{Cas12b, + Author = {Casanova, David}, + Date-Added = {2013-12-02 10:44:02 +0000}, + Date-Modified = {2013-12-02 10:45:43 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4747341}, + Eid = 084105, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084105}, + Title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/8/10.1063/1.4747341}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747341}} + +@article{Ou13, + Author = {Ou, Qi and Subotnik, Joseph E.}, + Date-Added = {2013-12-02 10:42:41 +0000}, + Date-Modified = {2013-12-02 10:42:53 +0000}, + Doi = {10.1021/jp405574q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp405574q}, + Journal = {J. Phys. Chem. C}, + Number = {39}, + Pages = {19839-19849}, + Title = {Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp405574q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp405574q}} + +@article{Xu13b, + Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, + Date-Added = {2013-12-02 10:36:38 +0000}, + Date-Modified = {2013-12-02 10:36:51 +0000}, + Doi = {10.1021/jz301935x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz301935x}, + Journal = {J. Phys. Chem. Lett.}, + Number = {2}, + Pages = {253-258}, + Title = {Combined Self-Consistent-Field and Spin-Flip Tamm--Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz301935x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz301935x}} + +@article{Man07, + Author = {Man{\c c}ois, Fabien and Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Rodriguez, Vincent and Adamietz, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:53:18 +0000}, + Date-Modified = {2018-06-14 10:20:39 +0000}, + Doi = {10.1021/jp073386+}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp073386%2B}, + Journal = {J. Phys. Chem. B}, + Number = {33}, + Pages = {9795-9802}, + Title = {Acido-Triggered Nonlinear Optical Switches:  Benzazolo-oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp073386%2B}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp073386+}} + +@article{San06b, + Author = {Sanguinet, Lionel and Pozzo, Jean-Luc and Guillaume, Maxime and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric and Ducasse, Laurent and Maury, Etienne and Souli{\'e}, J{\'e}r{\'e}my and Man{\c c}ois, Fabien and Adamietz, Fr{\'e}d{\'e}ric and Rodriguez, Vincent}, + Date-Added = {2013-12-02 09:52:53 +0000}, + Date-Modified = {2019-08-20 20:51:04 +0200}, + Doi = {10.1021/jp060825g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp060825g}, + Journal = {J. Phys. Chem. B}, + Note = {PMID: 16771313}, + Number = {22}, + Pages = {10672-10682}, + Title = {Acidoswitchable NLO-phores:  Benzimidazolo[2,3-b]oxazolidines}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp060825g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp060825g}} + +@article{Bog10, + Abstract = { Hyper-Rayleigh scattering experiments and ab initio calculations are combined to investigate the solvent effects on the second-order nonlinear optical responses of a 2-hydroxy-1-naphthaldehyde derivative that commutes between an enol and a keto form. Different binary mixtures of cyclohexane and ethanol are used to displace the tautomeric equilibrium. We show that increasing the solvent polarity increases the population of the keto form, shifts the lowest energy band of the absorption spectra to lower energy, and gives rise to a large enhancement of the first hyperpolarizability. Using theoretical calculations, the global solvent effect on the latter is shown to originate from both the displacement of the tautomeric equilibrium and the modification of the second-order nonlinear optical response of the individual tautomeric forms. }, + Author = {Bogdan, Elena and Plaquet, Aur{\'e}lie and Antonov, Liudmil and Rodriguez, Vincent and Ducasse, Laurent and Champagne, Beno{\^\i}t and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:51:05 +0000}, + Date-Modified = {2013-12-02 09:51:12 +0000}, + Doi = {10.1021/jp103556c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp103556c}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {12760-12768}, + Title = {Solvent Effects on the Second-Order Nonlinear Optical Responses in the Keto--Enol Equilibrium of a 2-Hydroxy-1-naphthaldehyde Derivative}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp103556c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp103556c}} + +@article{Pla09b, + Abstract = {The contrast of second-order nonlinear optical response in the dihydroazulene (DHA)-vinylheptafulvene (VHF) equilibrium has been investigated as a function of the nature of the substituent (R) on the phenyl ring by means of quantum chemistry calculations including electron correlation{,} frequency dispersion{,} and solvent effects. By considering the hyper-Rayleigh scattering (HRS) response{,} the contrast for R = H and R = CH3 between the DHA and VHF forms is larger than 5 while the contrast between the cis and trans VHF forms is close to 1. Adding the NH2 donor group in para position of the phenyl leads to a substantial increase of the HRS first hyperpolarizability of the three forms{,} which is detrimental to the contrast. Then{,} in the case of the NO2 acceptor group{,} a contrast is recovered because the HRS first hyperpolarizability of the DHA form is about 2-3 times larger than for both VHF forms. These variations of first hyperpolarizability as a function of the substituents as well as the associated contrasts have been explained in terms of donor/acceptor strengths and geometrical parameters.}, + Author = {Plaquet, Aurelie and Champagne, Benoit and Castet, Frederic and Ducasse, Laurent and Bogdan, Elena and Rodriguez, Vincent and Pozzo, Jean-Luc}, + Date-Added = {2013-12-02 09:50:21 +0000}, + Date-Modified = {2017-01-18 03:22:14 +0000}, + Doi = {10.1039/B900432G}, + Issue = {6}, + Journal = {New J. Chem.}, + Pages = {1349-1356}, + Publisher = {The Royal Society of Chemistry}, + Title = {Theoretical Investigation of the Dynamic First Hyperpolarizability of DHA-VHF Molecular Switches}, + Url = {http://dx.doi.org/10.1039/B900432G}, + Volume = {33}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B900432G}} + +@article{Cha12b, + Abstract = { This work demonstrates that the recognition of cations by molecular switches can give rise to large contrasts of the second-order nonlinear optical (NLO) properties, which can therefore be used as a powerful and multi-usage detection tool. The proof of concept is given by evidencing, by means of ab initio calculations, the ability of spiropyran/merocyanine systems to selectively detect alkali, alkaline earth, and transition-metal cations. }, + Author = {Champagne, Beno{\^\i}t and Plaquet, Aur{\'e}lie and Pozzo, Jean-Luc and Rodriguez, Vincent and Castet, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-12-02 09:47:35 +0000}, + Date-Modified = {2013-12-02 09:47:46 +0000}, + Doi = {10.1021/ja302395f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja302395f}, + Journal = {J. Am. Chem. Soc.}, + Number = {19}, + Pages = {8101-8103}, + Title = {Nonlinear Optical Molecular Switches as Selective Cation Sensors}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja302395f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja302395f}} + +@article{Cas13, + Author = {Castet, Fr{\'e}d{\'e}ric and Rodriguez, Vincent and Pozzo, Jean-Luc and Ducasse, Laurent and Plaquet, Aur{\'e}lie and Champagne, Beno{\^\i}t}, + Date-Added = {2013-12-02 09:21:13 +0000}, + Date-Modified = {2013-12-02 09:21:19 +0000}, + Doi = {10.1021/ar4000955}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar4000955}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {2656-2665}, + Title = {Design and Characterization of Molecular Nonlinear Optical Switches}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Volume = {46}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar4000955}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar4000955}} + +@article{She04b, + Author = {Sheng, Yinghong and Leszczynski, Jerzy and Garcia, Antonio A. and Rosario, Rohit and Gust, Devens and Springer, Joseph}, + Date-Added = {2013-11-29 16:07:15 +0000}, + Date-Modified = {2013-11-29 16:07:28 +0000}, + Doi = {10.1021/jp0488867}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0488867}, + Journal = {J. Phys. Chem. B}, + Number = {41}, + Pages = {16233-16243}, + Title = {Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans:  Substituent and Solvent Effects}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0488867}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0488867}} + +@article{Mau06, + Author = {Maurel, F. and Aubard, J. and Millie, P. and Dognon, J. P. and Rajzmann, M. and Guglielmetti, R. and Samat, A.}, + Date-Added = {2013-11-29 16:06:38 +0000}, + Date-Modified = {2013-11-29 16:06:46 +0000}, + Doi = {10.1021/jp054976f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054976f}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Pages = {4759-4771}, + Title = {Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054976f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054976f}} + +@article{Fih12, + Author = {Arnaud Fihey and Aur{\'e}lie Perrier and Fran{\c c}ois Maurel}, + Date-Added = {2013-11-29 15:54:35 +0000}, + Date-Modified = {2013-11-29 15:54:50 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Hammet parameters}, + Number = {0}, + Pages = {30 - 41}, + Title = {Tuning the optical properties of dithienylethenes: Theoretical insights}, + Url = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Volume = {247}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1010603012003899}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jphotochem.2012.08.004}} + +@article{Gar13b, + Author = {Alejandro J. Garza and Osman I. Osman and Nuha A. Wazzan and Sher B. Khan and Gustavo E. Scuseria and Abdullah M. Asiri}, + Date-Added = {2013-11-29 15:47:03 +0000}, + Date-Modified = {2013-11-29 15:47:09 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {82 - 85}, + Title = {Photochromic and nonlinear optical properties of fulgides: A density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Volume = {1022}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13003630}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.08.021}} + +@article{Bel13, + Author = {Kellon A.A. Belfon and Jonathan D. Gough}, + Date-Added = {2013-11-29 15:45:32 +0000}, + Date-Modified = {2013-11-29 15:45:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {63 - 68}, + Title = {Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.099}} + +@article{Per13, + Abstract = {First principle simulations of an extended hexameric molecular switch are reported. The full switching of the system is explained by investigating the nature of the excited states of all possible isomers. A new multi-addressable asymmetric structure is proposed.}, + Author = {Perrier, Aurelie and Maurel, Francois and Browne, Wesley R. and Jacquemin, Denis}, + Date-Added = {2013-11-29 15:42:47 +0000}, + Date-Modified = {2013-11-29 15:42:51 +0000}, + Doi = {10.1039/C2CC37043C}, + Issue = {39}, + Journal = {Chem. Commun.}, + Pages = {4247-4249}, + Publisher = {The Royal Society of Chemistry}, + Title = {Full ring closing in a diarylethene hexamer: insights from theory}, + Url = {http://dx.doi.org/10.1039/C2CC37043C}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC37043C}} + +@article{Nit12b, + Abstract = {The modulation of the quadratic NLO response of an octupolar metal-based chromophore featuring four photochromic dithienylethene units is reported. Quantum mechanical simulations are consistent with a full switching of the DTE units and reproduce the strong enhancement of the NLO response.}, + Author = {Nitadori, Hiroyuki and Ordronneau, Lucie and Boixel, Julien and Jacquemin, Denis and Boucekkine, Abdou and Singh, Anu and Akita, Munetaka and Ledoux, Isabelle and Guerchais, Veronique and Bozec, Hubert Le}, + Date-Added = {2013-11-29 15:41:45 +0000}, + Date-Modified = {2013-11-29 15:41:49 +0000}, + Doi = {10.1039/C2CC34999J}, + Issue = {84}, + Journal = {Chem. Commun.}, + Pages = {10395-10397}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(i) complex}, + Url = {http://dx.doi.org/10.1039/C2CC34999J}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CC34999J}} + +@article{Cip11, + Author = {Cipolloni, Marco and Heynderickx, Arnault and Maurel, Fran{\c c}ois and Perrier, Aur{\'e}lie and Jacquemin, Denis and Siri, Olivier and Ortica, Fausto and Favaro, Gianna}, + Date-Added = {2013-11-29 15:40:17 +0000}, + Date-Modified = {2013-11-29 15:40:27 +0000}, + Doi = {10.1021/jp205681p}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp205681p}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {23096-23106}, + Title = {Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp205681p}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp205681p}} + +@article{Her12, + Author = {Hervault, Yves-Marie and Ndiaye, Cheikh Mback{\'e} and Norel, Lucie and Lagrost, Corinne and Rigaut, St{\'e}phane}, + Date-Added = {2013-11-29 15:39:05 +0000}, + Date-Modified = {2013-11-29 15:39:14 +0000}, + Doi = {10.1021/ol301954u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol301954u}, + Journal = {Org. Lett.}, + Number = {17}, + Pages = {4454-4457}, + Title = {Controlling the Stepwise Closing of Identical DTE Photochromic Units with Electrochemical and Optical Stimuli}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol301954u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol301954u}} + +@article{Bal13, + Author = {B{\"a}lter, Magnus and Li, Shiming and Nilsson, Jesper R. and Andr{\'e}asson, Joakim and Pischel, Uwe}, + Date-Added = {2013-11-29 15:33:48 +0000}, + Date-Modified = {2013-11-29 15:33:57 +0000}, + Doi = {10.1021/ja403828z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja403828z}, + Journal = {J. Am. Chem. Soc.}, + Number = {28}, + Pages = {10230-10233}, + Title = {An All-Photonic Molecule-Based Parity Generator/Checker for Error Detection in Data Transmission}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Volume = {135}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja403828z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja403828z}} + +@article{Key09, + Author = {Jessie A. Key and Sherni Koh and Qadir K. Timerghazin and Alex Brown and Christopher W. Cairo}, + Date-Added = {2013-11-25 19:11:17 +0000}, + Date-Modified = {2013-11-25 19:11:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Bioconjugate}, + Number = {2}, + Pages = {196 - 203}, + Title = {Photophysical characterization of triazole-substituted coumarin fluorophores}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000035}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.01.001}} + +@article{Dev13, + Abstract = { Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)--donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania nanoparticle. TPA--donor dyes are a class of promising organic dyes for use in dye-sensitized solar cells (DSSCs). The three dyes studied here are among the smallest of these molecules and provide important insight into the entire series of TPA dyes that are being explored as possible sensitizers in titania-based DSSCs. An attempt to calculate the optical spectra for these dyes within the B3LYP approximation to the exchange correlation functional produces erroneous results. However, Coulomb attenuated approximation (CAM-B3LYP) captures the correct photophysics of the dyes and produces more accurate charge-transfer excitation energies of their complexes with titania. This work shows that the extent to which a given approximation fails or succeeds to correctly predict the charge-transfer excitation energies in the isolated dyes is propagated in that it fails (or succeeds) to correctly predict the values of the excitation energies for the complexes. It is, therefore, important to determine the most appropriate functional for a dye before considering it in more complicated structures such as dye--titania complexes. }, + Author = {Dev, Pratibha and Agrawal, Saurabh and English, Niall J.}, + Date-Added = {2013-11-25 19:05:14 +0000}, + Date-Modified = {2013-11-25 19:05:23 +0000}, + Doi = {10.1021/jp306153e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp306153e}, + Journal = {J. Phys. Chem. A}, + Number = {10}, + Pages = {2114-2124}, + Title = {Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine--Donor Dyes on Titania for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp306153e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp306153e}} + +@article{Eil11, + Author = {Andrzej Eilmes}, + Date-Added = {2013-11-25 19:00:31 +0000}, + Date-Modified = {2013-11-25 19:00:39 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {\{DFT\} functionals performance}, + Number = {1--3}, + Pages = {32 - 38}, + Title = {A study of \{TDDFT\} performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Volume = {972}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.06.009}} + +@article{Akh12, + Abstract = {Four novel organic dyes including three based on dibenzosilole (YS01-03) and one based on fluorene (YS04) were synthesized{,} and their photophysical properties and dye-sensitized solar cell (DSC) performances were characterized. The silicon-containing dibenzosilole-based dyes (YS01-03) were superior to the carbon analogue fluorene-based dye YS04 in incident-photon-to-current conversion efficiency (IPCE){,} and total solar-to-electric conversion efficiency ([small eta]){,} with YS03{,} which has the bulkiest and most branched electron donor group{,} achieving the highest [small eta] of 5.07% compared to 2.88% of YS04. To better understand how silicon influences the excited state oxidation potentials (S+/*) and absorption maxima ([small lambda]max){,} the equilibrium molecular geometries of dyes YS01-04 were calculated using density functional theory (DFT) utilizing B3LYP energy functional and DGDZVP basis set. It was shown that the torsion angles ([small theta]1 and [small theta]2) across the biphenyl linkages of dyes containing silicon (YS01-03) were less twisted than that of the silicon-free dye (YS04){,} which enhanced the [small pi]-[small pi]* overlap{,} and that translated into photocurrent enhancements in the silicon-containing dyes YS01-03. Moreover{,} the vertical electronic excitations and S+/* of dyes YS01-04 were studied using different long-range corrected time-dependent DFT methods{,} including CAM-B3LYP{,} LC-BLYP{,} WB97XD{,} and LC-wPBE at the basis set level DGDZVP. Excellent agreement between the calculated{,} using CAM-B3LYP/DGDZVP{,} and experimental results was found.}, + Author = {Akhtaruzzaman, Md. and Seya, Yohei and Asao, Naoki and Islam, Ashraful and Kwon, Eunsang and El-Shafei, Ahmed and Han, Liyuan and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:56:00 +0000}, + Date-Modified = {2013-11-25 18:56:06 +0000}, + Doi = {10.1039/C2JM30978E}, + Issue = {21}, + Journal = {J. Mater. Chem.}, + Pages = {10771-10778}, + Publisher = {The Royal Society of Chemistry}, + Title = {Donor-acceptor dyes incorporating a stable dibenzosilole [small pi]-conjugated spacer for dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C2JM30978E}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM30978E}} + +@article{Par12b, + Abstract = {Highly fluorescent molecules harnessing the excited state intramolecular proton transfer (ESIPT) process are promising for a new generation of displays and light sources because they can offer very unique and novel optoelectronic properties which are different from those of conventional fluorescent dyes. To realize innovative ESIPT devices comprising full emission colors over the whole visible region{,} a molecular design strategy for predictable emission color tuning should be established. Here{,} we have developed a general strategy for a wide-range spectral tuning of imidazole-based ESIPT materials based on three different strategies - introduction of a nodal plane model{,} extension of effective conjugation length{,} and modification of heterocyclic rings. A series of nine ESIPT molecules were designed{,} synthesized and comprehensively investigated for their characteristic emission properties. All these molecules commonly showed no clear and transparent visible range absorption with no absorption color{,} but showed different colors of intense photoluminescence over broad visible regions from 450 nm (HPI) to 630 nm (HPNO) depending on their molecular structure. With the aid of density functional theory and time-dependent DFT calculations using M06{,} wB97XD{,} and B3LYP parameters with the 6-31G(d{,}p) basis set{,} these tuned emission bands of nine emitters were assigned from the stabilized excited state conformations that were derived from modified molecular structures.}, + Author = {Park, Sanghyuk and Kwon, Ji Eon and Park, Soo Young}, + Date-Added = {2013-11-25 18:53:50 +0000}, + Date-Modified = {2013-11-25 18:54:00 +0000}, + Doi = {10.1039/C2CP23894B}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8878-8884}, + Publisher = {The Royal Society of Chemistry}, + Title = {Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules}, + Url = {http://dx.doi.org/10.1039/C2CP23894B}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23894B}} + +@article{Yan12, + Abstract = {Four new donor-[small pi]-acceptor organic dyes (YF01-04){,} containing naphthalene-substituted amines as an electron donor and cyanoacrylic acid as an electron acceptor{,} were designed and synthesized{,} and their photophysical properties and dye-sensitized solar cells (DSCs) performances were characterized. Dyes YF02 and YF04{,} with 2{,}6-disubstituted naphthalene frameworks{,} were superior than their analog dyes YF03 and YF01{,} having 1{,}2-disubstituted naphthalene moiety{,} in incident-photo-to-current conversion efficiency (IPCE) and total solar-to-electric conversion efficiency ([small eta]). The DSCs based on YF02{,} comprised of diphenylamine moiety as the donor{,} produced the highest [small eta] of 5.29% compared to 4.03% of the analog dye YF04{,} which has pyrrolidine as the donor. Remarkably{,} a high open-circuit photovoltage (Voc) of 0.799-0.807 V was achieved in the cases of YF02-03{,} which have diphenylamine-donors. To better understand the structure-property relationship for DSCs application{,} molecular modelling was performed on YF01-04 and vertical electronic excitations were calculated using long-range corrected energy functional WB97XD and CAM-B3LYP at the basis set level DGDZVP{,} which were in excellent agreement with the experimental results. Moreover{,} the equilibrium molecular geometries of dyes YF01-04 were calculated at the density function theory (DFT) level using the hybrid energy functional B3LYP and basis set DGDZVP. The torsion angles ([small theta]) between the naphthalene moiety and diphenylamine donor in YF02 and YF03 were more twisted than that of the pyrrolidine-donor dyes YF01 and YF04{,} precluding efficient intermolecular [small pi]-[small pi] charge transfer{,} which translated into high Voc. Compared to the reference dye TA-St-CA{,} which is based on diphenylamine as an electron donor linked to a phenyl ring{,} YF02 achieved higher Voc{,} which indicated that naphthalene substituted with diphenylamine is more efficient in retarding charge recombinations.}, + Author = {Yang, Fan and Akhtaruzzaman, Md. and Islam, Ashraful and Jin, Tienan and El-Shafei, Ahmed and Qin, Chuanjiang and Han, Liyuan and Alamry, Khalid A. and Kosa, Samia A. and Hussein, Mahmoud A. and Asiri, Abdullah Mohamed and Yamamoto, Yoshinori}, + Date-Added = {2013-11-25 18:52:03 +0000}, + Date-Modified = {2013-11-25 18:52:07 +0000}, + Doi = {10.1039/C2JM34363K}, + Issue = {42}, + Journal = {J. Mater. Chem.}, + Pages = {22550-22557}, + Publisher = {The Royal Society of Chemistry}, + Title = {Structure-property relationship of naphthalene based donor-[small pi]-acceptor organic dyes for dye-sensitized solar cells: remarkable improvement of open-circuit photovoltage}, + Url = {http://dx.doi.org/10.1039/C2JM34363K}, + Volume = {22}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2JM34363K}} + +@article{Ped10, + Abstract = {The absorption and emission properties as well as the electronic structure in the ground (S0) and excited (S1) states of tetramethylrhodamine isothiocyanate (TRITC) fluorophore molecule have been investigated by time-dependent density functional theory (TD-DFT). The effect of water and ethanol solvents on the structure and optical properties of the dye was taken into account by using both explicit and implicit solvent models{,} as well as combinations of them.Different hybrid and long range corrected functionals have been tested in reproducing absorption and emission transition energies. It has been found that the B3LYP functional coupled with mixed explicit/implicit solvent models reproduces correctly experimental data concerning both the solvent and Stokes shifts. This work presents a first step to a more challenging project devoted to the development of integrated multiscale approaches and protocols for studying optical properties of fluoroprobes embedded in biological systems and/or encapsulated in nanoparticles of technological interest.}, + Author = {Pedone, Alfonso and Bloino, Julien and Monti, Susanna and Prampolini, Giacomo and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:42:51 +0000}, + Date-Modified = {2013-11-25 17:42:56 +0000}, + Doi = {10.1039/B920255B}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1000-1006}, + Publisher = {The Royal Society of Chemistry}, + Title = {Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study}, + Url = {http://dx.doi.org/10.1039/B920255B}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B920255B}} + +@article{Ped12, + Abstract = { The encapsulation of organic dye molecules in silica-based nanostructures leads to composite materials with novel optical properties and a wide range of applications in the field of nanotechnology. The design of new dye-doped silica-based devices requires a deep understanding of how host--guest interactions affect the optical properties and stability of the dye/silica assembly. In this work, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the effect of the host--guest interactions on the structural, optical, and electronic properties of two 7-aminocoumarin dyes (labeled C339 and C340) incorporated into MCM-41. Our calculations show that the interaction of the carbonyl groups of the coumarin molecules with the silanol groups on the silica surface is responsible for the dye stabilization and is strengthened upon photoexcitation. As a result, the computed absorption and emission spectra of the incorporated dyes are red-shifted compared to those in toluene, in perfect agreement with experimental measurements. The computed electronic spectra reproduce well both the solvatochromic and Stokes shifts of the dye molecule in toluene and MCM-41, and also, the band-shape can be reconstructed by simply including the vibrational fine structure associated to the electronic transition. }, + Author = {Pedone, Alfonso and Bloino, Julien and Barone, Vincenzo}, + Date-Added = {2013-11-25 17:40:37 +0000}, + Date-Modified = {2015-03-18 13:54:09 +0000}, + Doi = {10.1021/jp305294u}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp305294u}, + Journal = {J. Phys. Chem. C}, + Pages = {17807-17818}, + Title = {Role of Host--Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp305294u}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp305294u}} + +@article{Hua12, + Author = {Dandan Huang and Yinghui Chen and Jianzhang Zhao}, + Date-Added = {2013-11-25 16:02:15 +0000}, + Date-Modified = {2013-11-25 16:02:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Stokes shift}, + Number = {3}, + Pages = {732 - 742}, + Title = {Access to a large stokes shift in functionalized fused coumarin derivatives by increasing the geometry relaxation upon photoexcitation: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Volume = {95}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720812001301}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2012.04.024}} + +@article{Xie12, + Author = {Lijuan Xie and Yinghui Chen and Wenting Wu and Huimin Guo and Jianzhang Zhao and Xuerong Yu}, + Date-Added = {2013-11-25 15:56:35 +0000}, + Date-Modified = {2013-11-25 15:56:42 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Photophysics}, + Number = {3}, + Pages = {1361 - 1369}, + Title = {Fluorescent coumarin derivatives with large stokes shift, dual emission and solid state luminescent properties: An experimental and theoretical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002804}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.09.023}} + +@article{Agr11, + Abstract = {Using Time-Dependent Density Functional Theory (TD-DFT){,} we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins{,} namely{,} NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover{,} we have also investigated the effect of deprotonation of the sensitizers{'} carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.}, + Author = {Agrawal, Saurabh and Dev, Pratibha and English, Niall J. and Thampi, K. Ravindranathan and MacElroy, J. M. D.}, + Date-Added = {2013-11-25 15:26:28 +0000}, + Date-Modified = {2013-11-25 15:26:33 +0000}, + Doi = {10.1039/C1JM10953G}, + Issue = {30}, + Journal = {J. Mater. Chem.}, + Pages = {11101-11108}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1JM10953G}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1JM10953G}} + +@article{Imp07c, + Author = {Improta, Roberto and Barone, Vincenzo and Santoro, Fabrizio}, + Date-Added = {2013-11-25 15:05:01 +0000}, + Date-Modified = {2013-11-25 15:05:12 +0000}, + Doi = {10.1021/jp7098569}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp7098569}, + Journal = {J. Phys. Chem. B}, + Number = {51}, + Pages = {14080-14082}, + Title = {Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp7098569}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp7098569}} + +@article{San11b, + Author = {S{\'a}nchez-de-Armas, Roc{\'\i}o and Oviedo, Jaime and San Miguel, Miguel {\'A}ngel and Sanz, Javier Fdez.}, + Date-Added = {2013-11-25 14:57:13 +0000}, + Date-Modified = {2013-11-25 14:57:31 +0000}, + Doi = {10.1021/jp201233y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp201233y}, + Journal = {J. Phys. Chem. C}, + Number = {22}, + Pages = {11293-11301}, + Title = {Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp201233y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp201233y}} + +@article{Liu08, + Author = {Liu, Yufang and Ding, Junxia and Shi, Deheng and Sun, Jinfeng}, + Date-Added = {2013-11-25 14:55:20 +0000}, + Date-Modified = {2015-03-18 13:53:22 +0000}, + Doi = {10.1021/jp8022919}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8022919}, + Journal = {J. Phys. Chem. A}, + Pages = {6244-6248}, + Title = {Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Volume = {112}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp8022919}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp8022919}} + +@article{Sul03, + Abstract = {We present a hybrid time-dependent density functional/molecular mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and solution. As solvation is described through a molecular approach{,} the effects due to the inhomogeneities of the electric field of the solvent molecules are fully included. We focus on the ground state and first excited singlet state properties of C151{,} C35 and C153{,} three aminocoumarins for which a homogeneous set of experimental data is available. Our approach is able to give quantitative information on the redshifts in water and acetonitrile{,} two solvents which show different H-bonding properties. In addition{,} it is able to quantify the effects of chemical substituents{,} such as the spectral redshift due to the increased alkylation at the amino position.}, + Author = {Sulpizi, M. and Carloni, P. and Hutter, J. and Rothlisberger, U.}, + Date-Added = {2013-11-25 14:54:23 +0000}, + Date-Modified = {2013-11-25 14:54:26 +0000}, + Doi = {10.1039/B305846H}, + Issue = {21}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4798-4805}, + Publisher = {The Royal Society of Chemistry}, + Title = {A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution}, + Url = {http://dx.doi.org/10.1039/B305846H}, + Volume = {5}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B305846H}} + +@unpublished{zzz-tdrev-1, + Date-Added = {2013-11-25 14:43:44 +0000}, + Date-Modified = {2013-11-25 14:43:44 +0000}, + Note = {Note that these results have been obtained with the widely available LR(equilibrium) PCM model. Calculations with more refined solvation models can be found in the original papers.}} + +@article{Ann13, + Author = {Fr{\'e}deric B. Anne and Florent D. Purpan and Denis Jacquemin}, + Date-Added = {2013-11-25 13:30:11 +0000}, + Date-Modified = {2013-11-25 13:30:18 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {52 - 56}, + Title = {Charge-transfer in quasilinear push--pull polyene chains}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Volume = {581}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926141300897X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.07.021}} + +@article{Rei12, + Abstract = { The structural and electronic properties of three carbazole containing copolymers used in organic photovoltaic applications, poly[N-1-octylnonyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)] (PCDTBT), poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzothiadiazole)] (PCBT), and poly[N-1-octylnonyl-2,7-carbazole-alt-4,7-(2′,1′,3′-benzoselenadiazole)] (PCBSe) have been studied using resonance Raman (RR) and transient absorption (TA) spectroscopies and density functional theory (DFT) calculations. Enhancement of Raman modes centered on the acceptor unit when a Raman excitation wavelength is coincident with lowest energy electronic excitation suggests that the excitation involves charge transfer from the carbazole donor to the varying benzodiazole acceptors. The pattern of the enhancement when the excitation wavelength is coincident with the higher energy transition indicates that this transition is Ï€ to Ï€* in nature; this is consistent with TD-DFT calculations. Nanosecond transient absorption studies show long-lived excited state signals for PCDTBT (126 $\pm$ 4 ns and 1.56 $\pm$ 0.1 μs) and PCBSe (1.82 $\pm$ 0.1 μs), suggesting that population of the triplet state is appreciable. No transient signal could be detected in PCBT. B3LYP TD-DFT calculations of the monomer through to the hexamer indicate a broadly delocalized excited state orbital for PCDTBT as indicated by the linear decrease in excitation energy with an increased number of repeat units, while for PCBSe and PCBT, the reduction in excitation is sublinear. The highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO) of PCBSe and PCBT polymers compared to PCDTBT are similarly diffuse, but the population of higher order orbitals is decreased when compared with PCDTBT. CAM-B3LYP calculations reduce the delocalization of the frontier orbitals and show less reduction in excitation energy with additional repeat units for each polymer. }, + Author = {Reish, Matthew E. and Nam, Sanghun and Lee, Wonho and Woo, Han Young and Gordon, Keith C.}, + Date-Added = {2013-11-25 13:26:21 +0000}, + Date-Modified = {2013-11-25 13:26:30 +0000}, + Doi = {10.1021/jp307552z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307552z}, + Journal = {J. Phys. Chem. C}, + Number = {40}, + Pages = {21255-21266}, + Title = {A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D--A Type Copolymers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307552z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307552z}} + +@article{Ait10, + Abstract = { The effects of a static external electric field on the ground state electronic structure of a porphine--quinone (PQ) complex have been studied by using density functional theory (DFT). The energies of the excited states have been calculated with time-dependent density functional theory (TDDFT) and with the approximate coupled cluster singles and doubles (CC2) method. The geometries of porphine and quinone have been optimized with B3LYP. The influence of the external electric field on the PQ complex has been studied at six different intermolecular distances between 2.5 and 5.0 {\AA} with the BH&HLYP functional. An external electric field clearly affects the orbitals localized mostly on quinone but not the orbitals localized on porphine. Additionally, the effect of the external field increases with the increasing intermolecular distance. The optical absorption spectrum of porphine obtained by using the BH&HLYP functional is consistent with the Gouterman model and with the spectrum previously calculated with CAM-B3LYP. The potential energy curves of the Q and B states and the lowest charge transfer (CT) states of the PQ complex calculated by using the BH&HLYP with TDDFT functional have also been compared with those obtained with the CC2 method. Both methods show that the lowest CT state is clearly above the Q states when no external field is applied. Therefore, when the Q states of a porphine--quinone system are excited, the conical intersection is not possible and cannot thus provide a path for electron transfer (ET). The calculations show that the Q and B states are affected by the field much less than the lowest CT state. Consequently, the calculations show that the CT state crosses the Q and B states at certain field strengths. Thus, it is possible that the external electric field triggers ET in porphine--quinone systems via conical intersection. }, + Author = {Aittala, Pekka J. and Cramariuc, Oana and Hukka, Terttu I.}, + Date-Added = {2013-11-25 13:24:14 +0000}, + Date-Modified = {2013-11-25 13:24:28 +0000}, + Doi = {10.1021/ct9003417}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct9003417}, + Journal = {J. Chem. Theory Comput.}, + Number = {3}, + Pages = {805-816}, + Title = {Electric-Field-Assisted Electron Transfer in a Porphine--Quinone Complex: A Theoretical Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct9003417}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct9003417}} + +@article{Pet10, + Author = {Petsalakis, I. D. and Georgiadou, D. G and Vasilopoulou, M. and Pistolis, G. and Dimotikali, D. and Argitis, P. and Theodorakopoulos, G.}, + Date-Added = {2013-11-25 13:23:49 +0000}, + Date-Modified = {2013-11-25 13:24:08 +0000}, + Doi = {10.1021/jp100338d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100338d}, + Journal = {J. Phys. Chem. A}, + Number = {17}, + Pages = {5580-5587}, + Title = {Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red ``Push--Pull'' Emitters, 4-Dimethylamino-4′-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100338d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100338d}} + +@article{Bah11, + Author = {Baheti, Abhishek and Singh, Prachi and Lee, Chuan-Pei and Thomas, K. R. Justin and Ho, Kuo-Chuan}, + Date-Added = {2013-11-25 13:19:39 +0000}, + Date-Modified = {2013-11-25 13:19:54 +0000}, + Doi = {10.1021/jo200501b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200501b}, + Journal = {J. Org. Chem.}, + Number = {12}, + Pages = {4910-4920}, + Title = {2,7-Diaminofluorene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effect of Auxiliary Donor on Optical and Electrochemical Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200501b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200501b}} + +@article{Gov09, + Author = {Govind, Niranjan and Valiev, Marat and Jensen, Lasse and Kowalski, Karol}, + Date-Added = {2013-11-25 12:46:40 +0000}, + Date-Modified = {2013-11-25 12:46:52 +0000}, + Doi = {10.1021/jp902118k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp902118k}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19405520}, + Number = {21}, + Pages = {6041-6043}, + Title = {Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp902118k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp902118k}} + +@article{Pas10b, + Abstract = { A comprehensive theoretical study on the electronic absorption spectra of a representative group of organic dyes (L0, D4, D5, C217, and JK2) employed in dye-sensitized solar cell devices is reported. A benchmark evaluation on different time-dependent density functional theory (TDDFT) approaches with respect to high-level correlated coupled cluster (CC) and multireference perturbation theory (MRPT) benchmark calculations is performed in the gas phase. The benchmark results indicate that TDDFT calculations using the hybrid MPW1K and the long-range correct CAM-B3LYP functionals represent a valuable tool of comparable accuracy to that of the much more computationally demanding ab initio methods. Thus, the problem of the comparison between the calculated excitation energies and the measured absorption maximum wavelengths has been addressed employing the MPW1K functional and including the solvation effects by a polarizable continuum model. The present results show that taking into account the chemical and physical phenomena occurring in solution (i.e., protonation/deprotonation of the carboxylic function and the explicit solute--solvent interactions) is of crucial importance for a meaningful comparison between the calculated and the experimental absorption spectra. Our investigation paves the way to the reliable computational design and predictive screening of organic dye sensitizers, even before their synthesis, in analogy to what has been achieved for transition-metal complexes. }, + Author = {Pastore, Mariachiara and Mosconi, Edoardo and De Angelis, Filippo and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-25 12:29:29 +0000}, + Date-Modified = {2013-11-25 12:29:41 +0000}, + Doi = {10.1021/jp100713r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100713r}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {7205-7212}, + Title = {A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100713r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100713r}} + +@article{Gui13b, + Abstract = { A new index is defined with the aim of further exploring the metric of excited electronic states in the framework of the time-dependent density functional theory. This descriptor, called Δr, is based on the charge centroids of the orbitals involved in the excitations and can be interpreted in term of the hole--electron distance. The tests carried out on a set of molecules characterized by a significant number of charge-transfer excitations well illustrate its ability in discriminating between short (Δr ≤ 1.5 {\AA}) and long-range (Δr ≥ 2.0 {\AA}) excitations. On the basis of the well-known pitfalls of TD-DFT, its values can be then associated to the functional performances in reproducing different type of transitions and allow for the definition of a ``trust radius'' for GGA and hybrid functionals. The study of other systems, including some well-known difficult cases for other metric descriptors, gives further evidence of the high discrimination power of the proposed index. The combined use with other density or orbital-based descriptors is finally suggested to have a reliable diagnostic test of TD-DFT transitions. }, + Author = {Guido, Ciro A. and Cortona, Pietro and Mennucci, Benedetta and Adamo, Carlo}, + Date-Added = {2013-11-25 12:05:41 +0000}, + Date-Modified = {2013-11-25 12:05:55 +0000}, + Doi = {10.1021/ct400337e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400337e}, + Journal = {J. Chem. Theory Comput.}, + Number = {7}, + Pages = {3118-3126}, + Title = {On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400337e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400337e}} + +@article{Bev09, + Abstract = {The interest in squaraine compounds{,} a relatively old class of cyanine-like dyes{,} has been recently renewed due to their potential usefulness in a large number of technologically relevant fields such as two photon absorbing materials{,} field effect transistors{,} solar cells{,} NIR emitting fluorescent probes and sensitizers for photo dynamic therapy. In the case of symmetric compounds{,} the squaraine electronic structure is reminiscent of that of symmetric cyanines. In the case of nonsymmetric squaraines the HOMO-LUMO transition is characterized by a charge transfer component responsible for a sometimes sizeable band broadening{,} also reflected in a relevant second order nonlinear optical behaviour. The aim of the present paper is the design{,} synthesis and multidisciplinary characterization of a series of nonsymmetrical heterocycle-based squaraines{,} a study directed towards a general understanding of the deviation from the cyanine limit in this class of dyes. We exploit the electric field induced second harmonic generation technique as a tool for the charge transfer character evaluation and{,} together with other hints coming from UV-Vis{,} NMR and cyclic voltammetry{,} we show how the directionality of the HOMO-LUMO excitation can be characterized and accounted for in terms of the most relevant contribution of canonical structures for the squaraine ground state description. DFT/TDDFT calculations provide further insight to the electronic structure of representative compounds.}, + Author = {Beverina, Luca and Ruffo, Riccardo and Patriarca, Giorgio and De Angelis, Filippo and Roberto, Dominique and Righetto, Stefania and Ugo, Renato and Pagani, Giorgio A.}, + Date-Added = {2013-11-25 11:37:34 +0000}, + Date-Modified = {2013-11-25 11:37:38 +0000}, + Doi = {10.1039/B914716K}, + Issue = {43}, + Journal = {J. Mater. Chem.}, + Pages = {8190-8197}, + Publisher = {The Royal Society of Chemistry}, + Title = {Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes}, + Url = {http://dx.doi.org/10.1039/B914716K}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B914716K}} + +@article{Mas13d, + Abstract = {A water soluble Lemke chromophore derivative shows an unusual polarity dependence of its emission efficiency{,} leading to strong red-NIR fluorescence in water when fitted with appropriate water-solubilizing polymer chains. In this edge article{,} the synthesis of the chromophore is described. The dependence of its fluorescence on solvent polarity is investigated experimentally and rationalized on the basis of ab initio calculations. Finally{,} we demonstrate that this chromophore is a valuable candidate for in vivo two-photon imaging of cerebral vasculature{,} with two-photon absorption and emission in the biological transparency window.}, + Author = {Massin, Julien and Charaf-Eddin, Azzam and Appaix, Florence and Bretonniere, Yann and Jacquemin, Denis and van der Sanden, Boudewijn and Monnereau, Cyrille and Andraud, Chantal}, + Date-Added = {2013-11-25 11:35:51 +0000}, + Date-Modified = {2013-11-25 11:36:03 +0000}, + Doi = {10.1039/C3SC22325F}, + Issue = {7}, + Journal = {Chem. Sci.}, + Pages = {2833-2843}, + Publisher = {The Royal Society of Chemistry}, + Title = {A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging}, + Url = {http://dx.doi.org/10.1039/C3SC22325F}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3SC22325F}} + +@article{Zha09d, + Author = {Xiang-Han Zhang and Lan-Ying Wang and Gao-Hong Zhai and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:28:39 +0000}, + Date-Modified = {2013-11-25 11:29:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {Solvent effect}, + Number = {1--3}, + Pages = {50 - 55}, + Title = {The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Volume = {906}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009002310}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.03.031}} + +@article{Fu09, + Abstract = {Four asymmetric monomethine indocyanine dyes were rapidly synthesized by the condensation of indole quaternary salts with 2-methylthio quinoline quaternary salt in the presence of triethylamine under solvent-free, microwave irradiation. The effects of microwave power and irradiation time on yield were examined. The products were identified using elemental analysis, IR, MS, UV--Vis spectra, 1H and 13C NMR. The absorption of the dyes was investigated both experimentally and theoretically. Calculations performed using a combination of the time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) reproduced the Ï€ â†’ Ï€âˆ— type absorption bands of the dyes. Multiple linear regression, applied to the theoretical absorption maxima in different solvents, fitted well with experimental data. Resonance frequency calculations were undertaken to study the \{IR\} spectra of the dyes and the calculated results were in good accordance with experimental values. }, + Author = {Yi-Le Fu and Wei Huang and Chun-Lan Li and Lan-Ying Wang and Yong-Sheng Wei and Yi Huang and Xiang-Han Zhang and Zhen-Yi Wen and Zu-Xun Zhang}, + Date-Added = {2013-11-25 11:26:51 +0000}, + Date-Modified = {2013-11-25 11:27:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {TD-DFT/PCM}, + Number = {3}, + Pages = {409 - 415}, + Title = {Monomethine cyanine dyes with an indole nucleus: Microwave-assisted solvent-free synthesis, spectral properties and theoretical studies}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720809000485}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2009.03.005}} + +@article{Gei09, + Abstract = {An optimized unsymmetrical squaraine dye 5-carboxy-2-[[3-[(2,3-dihydro-1, 1-dimethyl-3-ethyl-1H-benzo[e]indol-2-ylidene)methyl]-2-hydroxy-4-oxo-2-cyclobuten-1-ylidene]methyl]-3,3-dimethyl-1-octyl-3H-indolium (SQ02) with carboxylic acid as anchoring group is synthesized for dye-sensitized solar cells (DSCs). Although the Ï€-framework of SQ02 is insignificantly extended compared to its antecessor squaraine dye SQ01, photophysical measurements show that the new sensitizer has a much higher overall conversion efficiency η of 5.40% which is improved by 20% when compared to SQ01. UV-vis spectroscopy, cyclic voltammetry and time dependent density functional theory calculations are accomplished to rationalize the higher conversion efficiency of SQ02. A smaller optical band gap including a higher molar absorption coefficient leads to improved light harvesting of the solar cell and a broadened photocurrent spectrum. Furthermore, all excited state orbitals relevant for the Ï€--Ï€* transition in SQ02 are delocalized over the carboxylic acid anchoring group, ensuring a strong electronic coupling to the conduction band of TiO2 and hence a fast electron transfer.}, + Author = {Geiger, Thomas and Kuster, Simon and Yum, Jun-Ho and Moon, Soo-Jin and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael and N{\"u}esch, Frank}, + Date-Added = {2013-11-25 11:24:40 +0000}, + Date-Modified = {2013-11-25 11:25:05 +0000}, + Doi = {10.1002/adfm.200900231}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Dye-sensitized solar cells, Organic sensitizers, Squaraine dye}, + Number = {17}, + Pages = {2720--2727}, + Publisher = {WILEY-VCH Verlag}, + Title = {Molecular Design of Unsymmetrical Squaraine Dyes for High Efficiency Conversion of Low Energy Photons into Electrons Using TiO2 Nanocrystalline Films}, + Url = {http://dx.doi.org/10.1002/adfm.200900231}, + Volume = {19}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200900231}} + +@article{Gui07b, + Author = {Maxime Guillaume and Vincent Li{\'e}geois and Beno{\^\i}t Champagne and Freddy Zutterman}, + Date-Added = {2013-11-25 10:06:54 +0000}, + Date-Modified = {2013-11-25 10:07:04 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {165 - 169}, + Title = {Time-dependent density functional theory investigation of the absorption and emission spectra of a cyanine dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Volume = {446}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261407010329}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.07.105}} + +@article{Val12b, + Author = {Valleau, St{\'e}phanie and Saikin, Semion K. and Yung, Man-Hong and Guzik, Al{\'a}n Aspuru}, + Date-Added = {2013-11-25 10:05:22 +0000}, + Date-Modified = {2013-11-25 10:05:40 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4732122}, + Eid = 034109, + Journal = {J. Chem. Phys.}, + Number = {3}, + Pages = {-}, + Title = {Exciton transport in thin-film cyanine dye J-aggregates}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/137/3/10.1063/1.4732122}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4732122}} + +@article{Bam10, + Author = {Bamgbelu, Anu and Wang, Jing and Leszczynski, Jerzy}, + Date-Added = {2013-11-25 10:02:44 +0000}, + Date-Modified = {2013-11-25 10:05:19 +0000}, + Doi = {10.1021/jp908485z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp908485z}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20155959}, + Number = {10}, + Pages = {3551-3555}, + Title = {TDDFT Study of the Optical Properties of Cy5 and Its Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp908485z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp908485z}} + +@article{Gon09, + Author = {Gon{\c c}alves, M. Sameiro T.}, + Date-Added = {2013-11-25 09:09:03 +0000}, + Date-Modified = {2018-06-14 10:20:31 +0000}, + Doi = {10.1021/cr0783840}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr0783840}, + Journal = {Chem. Rev.}, + Number = {1}, + Pages = {190-212}, + Title = {Fluorescent Labeling of Biomolecules with Organic Probes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Volume = {109}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr0783840}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr0783840}} + +@article{Wan06, + Abstract = {The use of labelling or staining agents has greatly assisted the study of complex biological interactions in the field of biology. In particular, fluorescent labelling of biomolecules has been demonstrated as an indispensable tool in many biological studies. Types of fluorescent labelling agents that are commonly used include conventional classes of organic fluorophores such as fluorescein and cyanine dyes, as well as newer types of inorganic nanoparticles such as QDs, and novel fluorescent latex/silica nanobeads. The newer classes of fluorescent labels are gaining increasing popularity in place of their predecessors due to their better optical properties such as possessing an enhanced photostability and a larger Stokes shift over conventional organic fluorophores, for example. This paper gives an overview of the recent advances on these luminescent nanomaterials with emphases on their optical characteristics that are crucial in fluorescence microscopy, both advantages and limitations in their usage as well as challenges they face, and puts forward the future direction of fluorescent labels in the area of biolabelling.}, + Author = {Feng Wang and Wee Beng Tan and Yong Zhang and Xianping Fan and Minquan Wang}, + Date-Added = {2013-11-25 09:08:39 +0000}, + Date-Modified = {2013-11-25 09:08:45 +0000}, + Journal = {Nanotechnology}, + Number = {1}, + Pages = {R1}, + Title = {Luminescent nanomaterials for biological labelling}, + Url = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}, + Volume = {17}, + Year = {2006}, + Bdsk-Url-1 = {http://stacks.iop.org/0957-4484/17/i=1/a=R01}} + +@article{Jac07k, + Author = {Jacquemin, D. and Perp\`ete, E. A and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Date-Added = {2013-11-24 15:57:43 +0000}, + Date-Modified = {2013-11-24 15:58:26 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {3--6}, + Title = {Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation}, + Volume = {448}, + Year = {2007}} + +@article{Gan13, + Abstract = { The asymmetric isonaphthalene imide, 3-[(4-nitrophenyl)imino]-1H,3H-benzo[de]isochromen-1-one was obtained by condensation of 1,8-naphthoylchloride with p-nitroaniline in the presence of pyridine. The crystal structure and vibrational and electronic absorption spectra are reported. The emission spectrum of the crystalline phase demonstrates dual luminescence, with short and long wavelength components, while only the short wavelength component is present in chloroform solution. The geometrical and electronic structures of the ground and excited states of the molecule are investigated using density functional theory methods. Dual fluorescence is explained in terms of the excited states of different nature. The spectroscopic properties of newly synthesized compounds for possible biosensor applications are discussed. }, + Author = {Ganin, Eduard V. and Masunov, Art{\"e}m E. and Siminel, Anatolii V. and Fonari, Marina S.}, + Date-Added = {2013-11-24 15:34:23 +0000}, + Date-Modified = {2013-11-24 15:34:32 +0000}, + Doi = {10.1021/jp402016j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp402016j}, + Journal = {J. Phys. Chem. C}, + Number = {35}, + Pages = {18154-18162}, + Title = {Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp402016j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp402016j}} + +@article{Bag13, + Author = {Subhendu Sekhar Bag and Manoj Kumar Pradhan and Rajen Kundu and Subhashis Jana}, + Date-Added = {2013-11-24 15:19:55 +0000}, + Date-Modified = {2013-11-24 15:20:28 +0000}, + Doi = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}, + Issn = {0960-894X}, + Journal = {Bioorg. Med. Chem. Lett.}, + Keywords = {Switch-on sensing}, + Number = {1}, + Pages = {96 - 101}, + Title = {Highly solvatochromic fluorescent naphthalimides: Design, synthesis, photophysical properties and fluorescence switch-on sensing of ct-DNA}, + Url = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0960894X12014461}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.bmcl.2012.11.003}} + +@article{Ran12, + Abstract = { To determine the energetic feasibility of the mechanisms involved in the generation of the fluorescent species in red fluorescent proteins LSSmKate1 and LSSmKate2 developed by Piatkevich et al. ( Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 5369 -- 5374 and J. Am. Chem. Soc. 2010, 132, 10762--10770 ), a potential energy scan for the respective reaction coordinates was performed in large cluster models including the surroundings of the chromophores, based on the respective crystallographic structures, using DFT and TDDFT. The predicted absorption wavelengths agree to within 5 nm with experiment, thus confirming the accuracy of the calculational level and modeling done. In both proteins, it was found that the adiabatic electronic state with the largest oscillator strength at the Franck--Condon region was not the one from which fluorescence could occur in the products. A diabatization procedure was used to determine an approximate photoactive state, based on selecting the state with the largest oscillator strength throughout. For LSSmKate1, this led to a rather flat potential energy profile but still did not predict a minimum in the product side. It is suggested that relaxation processes, absent from the model, could bring about such a minimum. LSSmKate2, on the other hand, clearly displays a favorable exoergic process in the photoactive state, and its double-proton transfer can be described as concerted but highly asynchronous, involving a barrier in the transfer of the first proton. In this way, the model provides strong support for the mechanism proposed for LSSmKate2. }, + Author = {Randino, Carlos and Moreno, Miquel and Gelabert, Ricard and Lluch, Jos{\'e} M.}, + Date-Added = {2013-11-21 15:07:22 +0000}, + Date-Modified = {2013-11-21 15:07:31 +0000}, + Doi = {10.1021/jp3104134}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3104134}, + Journal = {J. Phys. Chem. B}, + Number = {49}, + Pages = {14302-14310}, + Title = {Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3104134}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3104134}} + +@article{Ort10, + Author = {Ortiz-S{\'a}nchez, Juan Manuel and Gelabert, Ricard and Moreno, Miquel and Lluch, Jos{\'e} M. and Anglada, Josep M. and Bofill, Josep M.}, + Date-Added = {2013-11-21 15:04:14 +0000}, + Date-Modified = {2013-11-21 15:04:26 +0000}, + Doi = {10.1002/chem.200903440}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {bipyridyls, computer chemistry, conical intersections, photochemistry, proton transfer, reaction mechanisms}, + Number = {22}, + Pages = {6693--6703}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study}, + Url = {http://dx.doi.org/10.1002/chem.200903440}, + Volume = {16}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200903440}} + +@article{Mor13, + Abstract = {A thorough analysis of the single and double proton transfer and the internal rotations of neutral indigo and its dianionic leucoindigo form has been performed for the ground and first singlet excited electronic states using{,} respectively{,} DFT and TDDFT state-of-the-art methods. Our theoretical analysis discloses that the diketo isomer is the most stable one in the ground state of indigo but not in leucoindigo where the dienol minimum is more stable. Single and double proton transfer processes are not energetically favored in the ground electronic state but a single proton transfer gives a more stable tautomer in the excited electronic state of indigo whereas a double proton transfer is energetically favorable in the excited state of leucoindigo. The internal rotations are not thermodynamically allowed except for the keto-enol tautomer where a full rotation of the inter-ring C-C bond leads to another stable keto-enol structure. A preliminary analysis of the plausible conical intersections for both indigo and leucoindigo allows the discussion of the likely deactivation paths that will follow light irradiation. Our results point to a very different photochemistry of the two molecules. For indigo the proton transfer can only take place through tunneling so the main deactivation path would involve a conical intersection accessed directly upon internal rotation of the keto-keto tautomer. For leucoindigo a richer photochemistry is expected as the single and double proton transfer processes are energetically open. The more favorable path involves single proton transfer followed by a trans to cis isomerization and a second proton transfer. This process competes on equal grounds with several non-radiative decays through conical intersections. All these results are in agreement with the experimental facts known to date.}, + Author = {Moreno, Miquel and Ortiz-Sanchez, Juan Manuel and Gelabert, Ricard and Lluch, Jose M.}, + Date-Added = {2013-11-21 15:02:08 +0000}, + Date-Modified = {2013-11-21 15:02:12 +0000}, + Doi = {10.1039/C3CP52763H}, + Issue = {46}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20236-20246}, + Publisher = {The Royal Society of Chemistry}, + Title = {A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms}, + Url = {http://dx.doi.org/10.1039/C3CP52763H}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP52763H}} + +@article{Zha13d, + Author = {Zhang, Mingzhen and Yang, Dapeng and Ren, Baiping and Wang, Dandan}, + Date-Added = {2013-11-21 14:44:42 +0000}, + Date-Modified = {2013-11-21 14:44:46 +0000}, + Doi = {10.1007/s10895-013-1195-9}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Excited state; Hydrogen bond; Proton transfer; ESIPT; TDDFT}, + Language = {English}, + Number = {4}, + Owner = {houari-y}, + Pages = {761-766}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing}, + Url = {http://dx.doi.org/10.1007/s10895-013-1195-9}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1195-9}} + +@article{Tri13, + Abstract = { In order to investigate experimentally observed phototautomerization + of gas-phase cytosine, several excited-state tautomerization mechanisms + were characterized at the EOM-CCSD and TDDFT levels. All pathways + that took place exclusively on the S1 surface were found to have + significant barriers that were much higher than the barriers involved + in radiationless decay of cytosine tautomers through conical intersections + back to the ground state; tautomerization in this fashion cannot + compete with radiationless relaxation. However, an alternative possibility + is that the conical intersections that facilitate radiationless decay + could also facilitate tautomerization. Barrierless pathways indicate + that it is energetically possible that bifurcation at the conical + intersections can lead to a subset of the population reaching different + tautomers. This could be an explanation for the observed tautomerization + of keto cytosine after exposure to low-energy UV light. }, + Author = {Triandafillou, Catherine G. and Matsika, Spiridoula}, + Date-Added = {2013-11-21 14:43:48 +0000}, + Date-Modified = {2013-11-21 14:44:20 +0000}, + Doi = {10.1021/jp407758w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp407758w}, + Journal = {J. Phys. Chem. A}, + Note = {10.1021/jp407758w}, + Number = {46}, + Owner = {houari-y}, + Pages = {12165--12174}, + Timestamp = {2013.11.21}, + Title = {Excited-State Tautomerization of Gas-Phase Cytosine}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp407758w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp407758w}} + +@article{Sob99, + Abstract = {Potential-energy profiles along the minimum-energy reaction path for + intramolecular proton transfer in the [small pi][small pi]* excited + state have been calculated for the title compounds. The CASSCF and + CIS electronic-structure methods have been employed for excited-state + geometry optimization. Single-point energy calculations along the + reaction path have been performed using the CASPT2 and TDDFT methods. + The TDDFT method has been tested against accurate CASSCF and CASPT2 + data for malonaldehyde. CASPT2 yields transition energies for photon + absorption and emission which are in excellent agreement with experimental + data (within 0.2 eV). The CASPT2 potential energy functions exhibit{,} + however{,} artifactual kinks (on a scale of a single kcal mol) which + reflect inherent limitations of the CASSCF-based perturbation approach. + TDDFT yields potential-energy functions which are essentially parallel + to the CASPT2 functions and free of artifacts. Transition energies + for absorption and emission are systematically overestimated{,} however{,} + by about 0.5 eV in TDDFT. For all three title compounds{,} a barrierless + [small pi][small pi]* potential-energy function is predicted. The + location of the [small pi][small pi]* minimum varies from near-enol + in salicylic acid to near-keto in 7-hydroxy-1-indanone.}, + Author = {L. Sobolewski, Andrzej and Domcke, Wolfgang}, + Date-Added = {2013-11-21 14:42:28 +0000}, + Date-Modified = {2018-11-19 15:57:01 +0100}, + Doi = {10.1039/A902565K}, + Issue = {13}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3065-3072}, + Publisher = {The Royal Society of Chemistry}, + Title = {Abinitio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde{,} salicylic acid and 7-hydroxy-1-indanone}, + Url = {http://dx.doi.org/10.1039/A902565K}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A902565K}} + +@article{Sek13, + Abstract = { Excited-state intramolecular proton transfer (ESIPT) in salicylideneaniline + (SA) and selected derivatives substituted in the para position of + the anilino group have been investigated by femtosecond time-resolved + photoelectron spectroscopy (TRPES) and time-dependent density functional + theory (TDDFT). SA has a twisted structure at the energetic minimum + of the ground state, but ESIPT is assumed to take place through a + planar structure, although this has not been fully established. The + TRPES studies revealed that the excited-state dynamics within the + S1 band varied significantly with excitation wavelength. At finite + temperatures, the ground state was found to sample a broad range + of torsional angles, from planar to twisted. At lower photon energies + (370 nm), only the planar ground-state molecules were excited, and + the excited-state reaction took place within 50 fs. At higher energies + (350 and 330 nm), predominantly twisted ground-state molecules were + excited: they had to planarize before ESIPT could occur. This process + was found to be slower in methylated SA but did not change significantly + in the brominated and nitrated SAs. These substitution effects on + the decay dynamics can be explained by modifications of the potential + barriers, as predicted by the TDDFT calculations, and support the + mechanism of a twisting motion of the anilino ring prior to ESIPT. + The contribution of another pathway leading to internal conversion + within the enol form was found to be minor at the excitation wavelengths + considered here. }, + Author = {Sekikawa, Taro and Schalk, Oliver and Wu, Guorong and Boguslavskiy, Andrey E. and Stolow, Albert}, + Date-Added = {2013-11-21 14:42:19 +0000}, + Date-Modified = {2013-11-21 14:42:22 +0000}, + Doi = {10.1021/jp4016036}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp4016036}, + Journal = {J. Phys. Chem. A}, + Number = {14}, + Owner = {houari-y}, + Pages = {2971-2979}, + Timestamp = {2013.11.21}, + Title = {Initial Processes of Proton Transfer in Salicylideneaniline Studied by Time-Resolved Photoelectron Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp4016036}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp4016036}} + +@article{Ran11, + Abstract = {The photophysics of N{,}N[prime or minute]-bis(salicylidene)-p-phenylenediamine + (BSP) is analyzed both theoretically and experimentally. The alternative + intramolecular proton-transfer reactions lead to three different + tautomers. We performed DFT and TDDFT calculations to analyze the + topography of the reactions connecting the three tautomers. Deactivation + paths through a Conical Intersection (CI) region are also analyzed + to explain the low fluorescence quantum yield of the phototautomers. + The complex molecular structure of BSP provides a large number of + deactivation paths{,} almost all of them energetically available + following the initial photoexcitation. Femtosecond (fs) time-resolved + emission studies in solution and flash photolysis experiments (nano + to millisecond regime) were performed to get detailed information + on the time domain of the full photocycle. The picture that emerges + by combining theoretical and experimental results shows a very fast + (less than 100 fs) photoinduced single proton transfer process leading + to a phototautomer where a single proton has moved. This species + may deactivate through a low-energy CI leading in about 20 ps to + a rotameric form in the ground state that has a lifetime of several + tens of microseconds in solution. This process competes with another + deactivation path taking place prior to the proton-transfer reaction + which involves a low-energy CI leading to a rotamer of the enol structure. + In the flash photolysis studies{,} the rotamer of the enol structure + was directly identified by the positive transient absorption band + in the 250-260 nm and its lifetime in n-hexane (10 ms) is almost + 3 orders of magnitude longer than the lifetime of the photochrome + (around 40 [small mu ]s). Our findings do not exclude a double proton + transfer reaction in the excited enol form to give a tautomer in + less than 100 fs during the first (impulsive) phase of the reaction + which reverts back to the photoproducts of the simple proton transfer + in 1-3 ps.}, + Author = {Randino, Carlos and Ziolek, Marcin and Gelabert, Ricard and Organero, Juan Angel and Gil, Michal and Moreno, Miquel and Lluch, Jose M. and Douhal, Abderrazzak}, + Date-Added = {2013-11-21 14:41:11 +0000}, + Date-Modified = {2013-11-21 14:41:15 +0000}, + Doi = {10.1039/C1CP21039D}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Owner = {houari-y}, + Pages = {14960-14972}, + Publisher = {The Royal Society of Chemistry}, + Timestamp = {2013.11.21}, + Title = {Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies}, + Url = {http://dx.doi.org/10.1039/C1CP21039D}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21039D}} + +@article{Pla09, + Abstract = { The excited-state mono- and diproton transfer has been investigated + in the S1 state of [2,2′-bipyridyl]-3,3′-diol using the quantum + mechanical resolution-of-identity second-order approximate coupled-cluster + (RI-CC2) and time-dependent density functional theory (TDDFT) methods. + Static investigation of stationary points and scans of the ππ* + and nÏ€* energy surfaces have been performed. These calculations + show that the concerted diproton transfer in S1 proceeds along a + ridge thus making this process highly unlikely since it will stabilize + toward the unsymmetrical monoproton transfer. A small energy barrier + of about 0.11 eV (RI-CC2 result) between the mono- and diketo structures + is obtained allowing rapid continuation of the proton transfer to + the diketo form. On-the-fly dynamics simulations performed at the + RI-CC2 level confirm this picture. The first proton transfer step + is so fast (7 fs) that it probably cannot be resolved by experimental + techniques. Important participation of the nÏ€* state is predicted. + The present results shed a completely new light on the interpretation + of the experimental results. The simulations clearly show that what + has been experimentally determined as concerted transfer is in fact + a combination of two sequential proton transfers separated by a small + delay below the present experimental resolution. Concerning the second + step of the sequential proton transfer the dynamics calculations + indicate the existence of a highly dynamic system. Both the forward + and reverse reactions of a monoketo/diketo equilibrium were found + within the 300 fs period of the simulation. Environmental effects + will certainly lead to a substantial cooling of the initially hot + molecule and a concomitant decrease in the monoketo/diketo conversion + rates, which will result in the experimentally observed overall time + scale of 10 ps for the second proton transfer step. }, + Author = {Plasser, Felix and Barbatti, Mario and Aquino, Adelia J. A. and Lischka, Hans}, + Date-Added = {2013-11-21 14:40:46 +0000}, + Date-Modified = {2015-03-22 12:42:37 +0000}, + Doi = {10.1021/jp9032172}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9032172}, + Journal = {J. Phys. Chem. A}, + Number = {30}, + Owner = {houari-y}, + Pages = {8490-8499}, + Timestamp = {2013.11.21}, + Title = {Excited-State Diproton Transfer in [2,2-Bipyridyl]-3,3-diol: the Mechanism Is Sequential, Not Concerted}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9032172}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9032172}} + +@article{Pha13, + Abstract = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol + was synthesized from 1-amino-3-(1,3-benzoxazol-2-yl)naphthalen-2-ol. + Photophysical behavior of the synthesized compound was studied using + UV--visible and fluorescence spectroscopy in polar and non-polar + solvents. The synthesized naphthoxazolyl benzoxazole is fluorescent + and very sensitive to the micro-environment. It shows a single absorption + and dual emission in non-polar solvents with large Stokes shift originating + from Excited State Intramolecular Proton Transfer while in polar + solvents only a single short wavelength emission is observed. Experimental + absorption and emission wavelengths are in good agreement with those + predicted using the Time-Dependent Density Functional Theory (TD-DFT) + [B3LYP/6-31G(d)]. The largest wavelength difference between the experimental + and computed absorption maxima was 16 nm (acetonitrile) and 7 nm + (ethyl acetate, THF, and 1,4-dioxane) in the short and long wavelength + regions, respectively. A largest difference of 25 nm was observed + for the short wavelength emission in \{DMF\} and 22 nm for the longer + wavelength emission in chloroform. }, + Author = {Kiran R. Phatangare and Vinod D. Gupta and Abhinav B. Tathe and Vikas S. Padalkar and Vikas S. Patil and Ponnadurai Ramasami and Nagaiyan Sekar}, + Date-Added = {2013-11-21 14:38:55 +0000}, + Date-Modified = {2013-11-21 14:39:00 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tet.2012.11.095}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Benzoxazole}, + Number = {6}, + Owner = {houari-y}, + Pages = {1767 - 1777}, + Timestamp = {2013.11.21}, + Title = {\{ESIPT\} inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: experimental and \{DFT\} based approach to photophysical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Volume = {69}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402012018133}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2012.11.095}} + +@article{Pad13, + Author = {Padalkar, Vikas S. and Ramasami, Ponnadurai and Sekar, Nagaiyan}, + Date-Added = {2013-11-21 14:38:33 +0000}, + Date-Modified = {2013-11-21 14:38:38 +0000}, + Doi = {10.1007/s10895-013-1201-2}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Benzimidazole; ESIPT; Fluorescence; Solvatochromism; DFT; TD DFT}, + Language = {English}, + Number = {5}, + Owner = {houari-y}, + Pages = {839-851}, + Publisher = {Springer US}, + Timestamp = {2013.11.21}, + Title = {A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2'-Hydroxyphenyl) Imidazole Derivatives}, + Url = {http://dx.doi.org/10.1007/s10895-013-1201-2}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1201-2}} + +@article{Min13, + Author = {Noriyuki Minezawa}, + Date-Added = {2013-11-21 14:37:50 +0000}, + Date-Modified = {2013-11-21 14:37:58 +0000}, + Doi = {10.1063/1.4811201}, + Eid = {244101}, + Journal = {J. Chem. Phys.}, + Keywords = {density functional theory; excited states; fluorescence; free energy; organic compounds; SCF calculations; solutions}, + Number = {24}, + Numpages = {8}, + Owner = {houari-y}, + Pages = {244101}, + Publisher = {AIP}, + Timestamp = {2013.11.21}, + Title = {Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method}, + Url = {http://link.aip.org/link/?JCP/138/244101/1}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/138/244101/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811201}} + +@article{Li12c, + Abstract = {The pathways of L-tyrosine isomerization have been investigated by + using density functional theory (DFT) and time-dependent \{DFT\} + (TD-DFT) at 6-311++G(d,p) level in order to understand experimental + observations of isomerization exposed to \{UV\} lights. The calculated + results indicate that the l-tyrosine isomerization may proceed via + two independent photochemical pathways, symmetrical and unsymmetrical. + Because of the high energy barrier of the isomerization in \{S0\} + state, the l-tyrosine must be excited to \{S1\} state by \{UV\} lights + to start the reaction. For symmetrical pathway, the first transition + state of l-tyrosine isomerization, formed by the proton migration + to the carboxyl oxygen, transitions from \{S1\} to \{T1\} and continues + the isomerization reaction until form the d-tyrosine. Meanwhile, + the d-tyrosine transitions from \{T1\} to \{S0\} state accompanying + the release of phosphorescence. There exists two correlative enol + intermediates in symmetrical pathway. For the two proton transfer + steps, the calculated energy barriers are 31.38 and 11.3 kcal/mol + in \{T1\} states, respectively. The unsymmetrical pathway occurs + via one-shift proton transfer in \{S1\} state. Subsequently, the + transition of intermediate from \{S1\} to \{T1\} takes place for + the nearly energy profiles, and it follows the remainder steps as + the symmetrical pathway to complete the isomerization reaction. The + unsymmetrical pathway goes through different intermediates and transition + states from the symmetrical pathway. }, + Author = {Jun Nan Li and Min Pu and De Cai Fang and Min Wei and Jing He and David G. Evans}, + Date-Added = {2013-11-21 14:36:32 +0000}, + Date-Modified = {2013-11-21 14:36:49 +0000}, + Doi = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {l-tyrosine}, + Number = {0}, + Owner = {houari-y}, + Pages = {106 - 111}, + Timestamp = {2013.11.21}, + Title = {Theoretical Study of Two Photochemical Pathways of l-Tyrosine Isomerization}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Volume = {1015}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286012001275}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2012.02.014}} + +@article{Hay13, + Abstract = {An excited-state intramolecular proton transfer (ESIPT) reaction of + 4′-N,N-dimethylamino-3-hydroxyflavone in room temperature ionic + liquid is theoretically investigated using RISM-SCF-SEDD, which is + a hybrid method of molecular liquid theory and ab initio molecular + orbital theory. The photo-excitation and proton-transfer processes + are computed by considering the solvent fluctuation. The calculated + absorption and emission energy are in good agreement with the experiments. + The changes in the dipole moment indicate that the drastic solvation + relaxation is accompanied by the excitation and an ESIPT process, + which is consistent with the remarkable dynamic Stokes shift observed + in the experiments. We calculated the nonequilibrium free-energy + contour as a function of the proton coordinate and the solvation + coordinate. We conclude that although immediately after the excitation + the barrier height of the ESIPT process is relatively small, the + barrier becomes larger as the solvation relaxation to the excited + normal state proceeds. The solvation relaxation process is also investigated + on the basis of microscopic solvation structure obtained by RISM + calculations.}, + Author = {Hayaki, Seigo and Kimura, Yoshifumi and Sato, Hirofumi}, + Date-Added = {2013-11-21 14:34:30 +0000}, + Date-Modified = {2013-11-21 14:34:46 +0000}, + Doi = {10.1021/jp311883f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp311883f}, + Journal = {J. Phys. Chem. B}, + Number = {22}, + Pages = {6759-6767}, + Title = {Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp311883f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp311883f}} + +@article{Cui12, + Abstract = { In commonly studied GFP chromophore analogues such as 4-(4-hydroxybenzylidene)-1,2-dimethyl-1H-imidazol-5(4H)-one + (PHBDI), the dominant photoinduced processes are cis--trans isomerization + and subsequent S1 → S0 decay via a conical intersection characterized + by a highly twisted double bond. The recently synthesized 2-hydroxy-substituted + isomer (OHBDI) shows an entirely different photochemical behavior + experimentally, since it mainly undergoes ultrafast intramolecular + excited-state proton transfer, followed by S1 → S0 decay and ground-state + reverse hydrogen transfer. We have chosen 4-(2-hydroxybenzylidene)-1H-imidazol-5(4H)-one + (OHBI) to model the gas-phase photodynamics of such 2-hydroxy-substituted + chromophores. We first use various electronic structure methods (DFT, + TDDFT, CC2, DFT/MRCI, OM2/MRCI) to explore the S0 and S1 potential + energy surfaces of OHBI and to locate the relevant minima, transition + state, and minimum-energy conical intersection. These static calculations + suggest the following decay mechanism: upon photoexcitation to the + S1 state, an ultrafast adiabatic charge-transfer induced excited-state + intramolecular proton transfer (ESIPT) occurs that leads to the S1 + minimum-energy structure. Nearby, there is a S1/S0 minimum-energy + conical intersection that allows for an efficient nonadiabatic S1 + → S0 internal conversion, which is followed by a fast ground-state + reverse hydrogen transfer (GSHT). This mechanism is verified by semiempirical + OM2/MRCI surface-hopping dynamics simulations, in which the successive + ESIPT-GSTH processes are observed, but without cis--trans isomerization + (which is a minor path experimentally with less than 5% yield). These + gas-phase simulations of OHBI give an estimated first-order decay + time of 476 fs for the S1 state, which is larger but of the same + order as the experimental values measured for OHBDI in solution: + 270 fs in CH3CN and 230 fs in CH2Cl2. The differences between the + photoinduced processes of the 2- and 4-hydroxy-substituted chromophores + are attributed to the presence or absence of intramolecular hydrogen + bonding between the two rings. }, + Author = {Cui, Ganglong and Lan, Zhenggang and Thiel, Walter}, + Date-Added = {2013-11-21 14:33:03 +0000}, + Date-Modified = {2013-11-21 14:33:09 +0000}, + Doi = {10.1021/ja208496s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja208496s}, + Journal = {J. Am. Chem. Soc.}, + Number = {3}, + Owner = {houari-y}, + Pages = {1662-1672}, + Timestamp = {2013.11.21}, + Title = {Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja208496s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja208496s}} + +@article{Aqu09, + Abstract = {The excited-state intramolecular proton transfer (ESIPT) is reviewed + for several benchmark systems [o-hydroxybenzaldehyde (OHBA), salicylic + acid and 2-(2'-hydroxyphenyl)-benzothiazole (HBT)] in order to verify + the applicability of the time-dependent density functional theory + (TDDFT) and the resolution-of-the-identity approximate second-order + coupled cluster (RI-CC2) methods. It was found that these approaches + are very well suited for the description of ESIPT processes. A comparative + investigation of previous and new excited-state dynamics simulations + is performed for HBT, 10-hydroxybenzo[h]quinoline (HBQ), and [2,2'-bipyridyl]-3,3'-diol + (BP(OH)2). The time scale for the ESIPT process in these systems + ranges in the time interval of 30-40 fs for HBT and HBQ and amounts + to about 10 fs for the first proton transfer step in BP(OH)2. The + dynamics simulations also show that the proton transfer in HBT is + strongly supported by skeletal modes and the proton plays a rather + passive role, whereas in HBQ a semi-passive mechanism is found due + to its increased rigidity in comparison to HBT. The special role + of the double proton transfer in BP(OH)2 is discussed as well.}, + Author = {Aquino, A. J. A. and Plasser, F. and Barbatti, M. and Lischka, H.}, + Date-Added = {2013-11-21 14:31:23 +0000}, + Date-Modified = {2018-11-19 17:57:59 +0100}, + Journal = {Croat. Chem. Acta}, + Pages = {105--114}, + Title = {Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations}, + Url = {https://hrcak.srce.hr/38627}, + Volume = {82}, + Year = {2009}, + Bdsk-Url-1 = {http://cat.inist.fr/?aModele=afficheN&cpsidt=22191957}} + +@article{Bar12b, + Author = {Baranov, Mikhail S. and Lukyanov, Konstantin A. and Borissova, Alexandra O. and Shamir, Jordan and Kosenkov, Dmytro and Slipchenko, Lyudmila V. and Tolbert, Laren M. and Yampolsky, Ilia V. and Solntsev, Kyril M.}, + Date-Added = {2013-11-21 14:19:57 +0000}, + Date-Modified = {2013-11-21 14:20:12 +0000}, + Doi = {10.1021/ja3010144}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja3010144}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {6025-6032}, + Title = {Conformationally Locked Chromophores as Models of Excited-State Proton Transfer in Fluorescent Proteins}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja3010144}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja3010144}} + +@article{Bre13, + Abstract = {The complex electronic structure and spectroscopic properties of a class of six molecules behaving as near infrared (NIR) fluorescence probes{,} recently experimentally characterized{,} are investigated and rationalized using a computational protocol based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These systems{,} all belonging to the seminaphthofluorone (SNAFR) series{,} are characterized by a controlled direction of annulation and regiochemistry of the ionizable moieties significantly tuning the overall absorption and emission features. Experimentally{,} the overall spectroscopic properties depend both on the pH and on the possible coexistence of different tautomers and regioisomers in solution{,} thus making the quantitative prediction of their absorption and emission features a challenging task for current ab initio approaches{,} due to the need for an accurate description of both ground and excited state potential energy landscapes. The results obtained in the present study illustrate the possibility of using a unique computational protocol to describe complex molecular systems in solution not only for the analysis of their intermingled spectroscopic properties but{,} more interestingly{,} for the design of new compounds for technological (white emitting dyes) and biological (ratiometric probes) applications.}, + Author = {Bremond, Eric and Alberto, Marta E. and Russo, Nino and Ricci, Gino and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-21 13:19:27 +0000}, + Date-Modified = {2013-11-21 13:19:31 +0000}, + Doi = {10.1039/C3CP43784A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10019-10027}, + Publisher = {The Royal Society of Chemistry}, + Title = {Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT}, + Url = {http://dx.doi.org/10.1039/C3CP43784A}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43784A}} + +@article{Hou13b, + Abstract = {Abstract The excited state acid dissociation constants ( pK a ∗ ) of a panel of five coumarins have been studied using several PCM--TD-DFT protocols including both vibrational and state-specific (SS) effects. The pK a ∗ have been calculated using the excited state thermodynamical cycle and the F{\"o}rster cycle. For this set of compounds the addition of explicit water molecules does not improve the computed acidity constants computed with the thermodynamical cycle. However, the addition of explicit water molecules to the \{PCM\} model apparently improves the quality of the optical spectra and hence the F{\"o}rster estimates. State specific effects do not bring significant improvements in this case. }, + Author = {Ym{\`e}ne Houari and Denis Jacquemin and Ad{\`e}le D. Laurent}, + Date-Added = {2013-11-21 13:19:07 +0000}, + Date-Modified = {2015-03-18 13:54:24 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {218--221}, + Title = {TD-DFT study of the for coumarins}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Volume = {583}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413010051}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.08.002}} + +@article{Hou13, + Abstract = {Photoacids have a stronger propensity to give protons in their excited state than in their ground state which is a key feature for developing new material properties. Experimentally the determination of the excited state dissociation constants remains challenging as the lifetime of the photoacid{,} in its excited state{,} is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e.g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit solvent have been compared and we highlight that the SS-TD-DFT formalism provides figures in good agreement with experimental data once the eq limit is combined with the Born-Haber cycle or when the neq is used with the Foster cycle using absorption rather than emission transition energies.}, + Author = {Houari, Ymene and Jacquemin, Denis and Laurent, Adele D.}, + Date-Added = {2013-11-21 13:15:13 +0000}, + Date-Modified = {2013-11-21 13:15:16 +0000}, + Doi = {10.1039/C3CP50791B}, + Issue = {28}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {11875-11882}, + Publisher = {The Royal Society of Chemistry}, + Title = {Methodological keys for accurate simulations}, + Url = {http://dx.doi.org/10.1039/C3CP50791B}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP50791B}} + +@article{Bor19, + Author = {Born, M.}, + Date-Added = {2013-11-21 13:12:00 +0000}, + Date-Modified = {2013-11-21 13:12:00 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {13--24}, + Volume = {21}, + Year = {1919}} + +@article{Hab19, + Author = {Haber, F.}, + Date-Added = {2013-11-21 13:11:17 +0000}, + Date-Modified = {2013-11-21 13:12:29 +0000}, + Journal = {Ber. Dtsch. Phys. Ges.}, + Pages = {750--768}, + Volume = {21}, + Year = {1919}} + +@article{Hen04, + Abstract = {To develop a zinc(II)-selective emission ratiometric probe suitable for biological applications, we explored the cation-induced inhibition of excited-state intramolecular proton transfer (ESIPT) with a series of 2-(2′-benzenesulfonamidophenyl)benzimidazole derivatives. In the absence of ZnII at neutral pH, the fluorophores undergo ESIPT to yield a highly Stokes' shifted emission from the proton-transfer tautomer. Coordination of ZnII inhibits the ESIPT process and yields a significant hypsochromic shift of the fluorescence emission maximum. Whereas the paramagnetic metal cations CuII, FeII, NiII, CoII, and MnII result in fluorescence quenching, the emission response is not altered by millimolar concentrations of CaII or MgII, rendering the sensors selective for ZnII among all biologically important metal cations. Due to the modular architecture of the fluorophore, the ZnII binding affinity can be readily tuned by implementing simple structural modifications. The synthesized probes are suitable to gauge free ZnII concentrations in the micromolar to picomolar range under physiological conditions.}, + Author = {Henary, Maged M. and Wu, Yonggang and Fahrni, Christoph J.}, + Date-Added = {2013-11-21 12:56:58 +0000}, + Date-Modified = {2016-10-08 17:30:53 +0000}, + Doi = {10.1002/chem.200305299}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {fluorescent probes, ligand design, proton transfer, sensors , zinc}, + Number = {12}, + Pages = {3015--3025}, + Publisher = {WILEY-VCH Verlag}, + Title = {Zinc(II)-Selective Ratiometric Fluorescent Sensors Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://dx.doi.org/10.1002/chem.200305299}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305299}} + +@book{Han10, + Author = {Han, K. L. and Zhao, G. J.}, + Date-Added = {2013-11-21 12:55:08 +0000}, + Date-Modified = {2013-11-21 12:56:07 +0000}, + Publisher = {Wiley-VCH}, + Title = {Hydrogen Bonding and Transfer in the Excited State}, + Year = {2011}} + +@article{Wu11, + Abstract = {During the past decade{,} fluorescent chemosensors have become an important research field of supramolecular chemistry and have attracted great attention because of their simplicity{,} high selectivity and sensitivity in fluorescent assays. In the design of new fluorescent chemosensors{,} exploration of new sensing mechanisms between recognition and signal reporting units is of continuing interest. Based on different photophysical processes{,} conventional sensing mechanisms including photo-induced electron transfer (PET){,} intramolecular charge transfer (ICT){,} metal-ligand charge transfer (MLCT){,} twisted intramolecular charge transfer (TICT){,} electronic energy transfer (EET){,} fluorescence resonance energy transfer (FRET){,} and excimer/exciplex formation have been investigated and reviewed extensively in the literature. This tutorial review will mainly focus on new fluorescent sensing mechanisms that have emerged in the past five years{,} such as aggregation-induced emission (AIE) and C[double bond{,} length as m-dash]N isomerization{,} which can be ascribed to fluorescence changes via conformational restriction. In addition{,} excited-state intramolecular proton transfer (ESIPT) has not been well reviewed yet{,} although a number of chemosensors based on the ESIPT mechanism have been reported. Thus{,} ESIPT-based chemosensors have been also summarized in this review.}, + Author = {Wu, Jiasheng and Liu, Weimin and Ge, Jiechao and Zhang, Hongyan and Wang, Pengfei}, + Date-Added = {2013-11-21 12:51:34 +0000}, + Date-Modified = {2013-11-21 12:51:39 +0000}, + Doi = {10.1039/C0CS00224K}, + Issue = {7}, + Journal = {Chem. Soc. Rev.}, + Pages = {3483-3495}, + Publisher = {The Royal Society of Chemistry}, + Title = {New sensing mechanisms for design of fluorescent chemosensors emerging in recent years}, + Url = {http://dx.doi.org/10.1039/C0CS00224K}, + Volume = {40}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CS00224K}} + +@article{Tan13b, + Abstract = {A new fluorescent 2-(2[prime or minute]-aminophenyl)benzimidazole derivatized sensor BMD was designed and synthesized. In CH3CN/H2O (2 : 8{,} v/v{,} HEPES 10 mM{,} pH 7.4) solution{,} sensor BMD displays two emission bands and exhibits a highly selective and ratiometric response to Zn2+ ions with a distinctly longer-wavelength emission blue shifted through the inhibition of the excited-state intramolecular proton transfer (ESIPT) process. BMD can clearly discriminate Zn2+ from Cd2+ and other metal ions. Moreover{,} the in situ generated BMD-Zn2+ solution exhibits a highly selective and ratiometric response to S2- among various anions and thiol-containing amino acids via Zn2+ displacement approach{,} which results in a revival of the ESIPT phenomenon of free BMD. These results demonstrate that BMD can serve as a ratiometric sensor for sequential recognition of Zn2+ and S2- in aqueous solution through inhibition and turn-on of ESIPT process.}, + Author = {Tang, Lijun and Cai, Mingjun and Zhou, Pei and Zhao, Jia and Zhong, Keli and Hou, Shuhua and Bian, Yanjiang}, + Date-Added = {2013-11-21 12:50:59 +0000}, + Date-Modified = {2013-11-21 12:51:07 +0000}, + Doi = {10.1039/C3RA42931H}, + Issue = {37}, + Journal = {RSC Adv.}, + Pages = {16802-16809}, + Publisher = {The Royal Society of Chemistry}, + Title = {A highly selective and ratiometric fluorescent sensor for relay recognition of zinc(ii) and sulfide ions based on modulation of excited-state intramolecular proton transfer}, + Url = {http://dx.doi.org/10.1039/C3RA42931H}, + Volume = {3}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3RA42931H}} + +@article{Wu07, + Abstract = { Condensation of 2-(2`-aminophenyl)benzoxazole with p-toluenesulfonyl chloride and phenyl isocyanate yields two new anion sensors (TABO and PUBO), which can undergo excited-state intramolecular proton transfer (ESIPT) upon excitation. For the acid receptor TABO, the ESIPT process can be readily disturbed by basic anions such as F-, CH3COO-, and H2PO4- by deprotonating the sulfonamide unit, whereas in the case of PUBO, a good hydrogen-bonding donor, the ESIPT process is inhibited either by the fluoride-induced deprotonation of the urea unit or by the formation of a strong CH3COO---urea intermolecular hydrogen bond complex, and these two types of inhibition mechanisms consequently result in different ratiometric responses. But other anions with less hydrogen-bonding acceptor abilities cannot inhibit the ESIPT. Interestingly, the different inhibition abilities of F-, CH3COO-, and H2PO4- produce different spectral behaviors in PUBO, so this new sensor successfully distinguishes the subtle difference in these three anionic substrates of similar basicity and surface charge density. }, + Author = {Wu, Yunkou and Peng, Xiaojun and Fan, Jiangli and Gao, Shang and Tian, Maozhong and Zhao, Jianzhang and Sun, Shiguo}, + Date-Added = {2013-11-21 12:50:16 +0000}, + Date-Modified = {2013-11-21 12:50:28 +0000}, + Doi = {10.1021/jo061634c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo061634c}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {62-70}, + Title = {Fluorescence Sensing of Anions Based on Inhibition of Excited-State Intramolecular Proton Transfer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo061634c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo061634c}} + +@unpublished{zzz-hyb-1, + Date-Added = {2013-11-20 08:06:52 +0000}, + Date-Modified = {2013-11-20 08:06:52 +0000}, + Note = {In Fig. \ref{Fig-1} and in the following, letters are used to describe the closed ({\bfseries{C}}) or open ({\bfseries{O}}) states of the dithienylethene ({\bfseries{D}}) and napthopyran ({\bfseries{N}}) groups.}} + +@article{Zak13, + Author = {Anna Zakrzewska and Robert Zalesny and Erkki Kolehmainen and Borys Osmialowski and Beata Jedrzejewska and Hans Agren and Marek Pietrzak}, + Date-Added = {2013-11-20 08:05:07 +0000}, + Date-Modified = {2014-11-07 09:18:36 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {957-965}, + Title = {Substituent Effects on the Photophysical Properties of Fluorescent 2-Benzoylmethylenequinoline Difluoroboranes: A Combined Experimental and Quantum Chemical Study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003008}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.002}} + +@article{Wan13b, + Abstract = {The steady-state{,} UV-vis electronic absorption and fluorescence emission properties of a large set of 3-aryl and 3{,}5-diaryl substituted difluoroboron dipyrromethene dyes obtained via direct{,} palladium-catalyzed C-H (het)arylation of the BODIPY core are reported. The spectra display the narrow absorption and fluorescence emission bands and the generally quite small Stokes shifts characteristic of classic difluoroboron dipyrrins. As a function of the solvent{,} the spectral maxima are located within a very narrow wavelength range and are slightly red-shifted with increasing solvent polarizability{,} which is shown to be the crucial parameter influencing the wavelength position of the maxima. The extended [small pi]-conjugation in the 3{,}5-diaryl products always leads to bathochromically shifted absorption and emission spectra compared to those of the 3-aryl analogues. The derivative with a 3-mesityl substituent has blue-shifted spectra in comparison to its 3-phenyl substituted analogue{,} reflecting the diminished [small pi]-conjugation in the former due to steric strain. The nature of the meso-aryl has only a small effect on the spectral positions but affects the fluorescence quantum yield [capital Phi]. The majority of the dyes have high [capital Phi] (>0.85){,} except the compounds with meso-phenyl and meso-(p-nitrophenyl) substituents. Quantum-chemical calculations were performed to evaluate the differences in spectroscopic properties upon substitution of the BODIPY core and to compare them with the corresponding experimental results.}, + Author = {Wang, Lina and Verbelen, Bram and Tonnele, Claire and Beljonne, David and Lazzaroni, Roberto and Leen, Volker and Dehaen, Wim and Boens, Noel}, + Date-Added = {2013-11-19 15:25:43 +0000}, + Date-Modified = {2013-12-17 14:04:16 +0000}, + Doi = {10.1039/C3PP25385F}, + Issue = {5}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {835--847}, + Publisher = {The Royal Society of Chemistry}, + Title = {UV-vis spectroscopy of the coupling products of the palladium-catalyzed C-H arylation of the BODIPY core}, + Url = {http://dx.doi.org/10.1039/C3PP25385F}, + Volume = {12}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3PP25385F}} + +@article{Leo12, + Abstract = { Cu(I) catalyzed azide--alkyne cycloaddition (CuAAC) reactivity was successfully employed to synthesize three donor--acceptor energy transfer (EnT) arrays that contain one (Dyad), three (Tetrad) and four (Pentad) 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) donors connected to a Zn-tetraphenylporphyrin acceptor via 1,2,3-triazole linkages. The photophysical properties of the three arrays, along with individual donor and acceptor chromophores, were investigated by UV--vis absorption and emission spectroscopy, fluorescence lifetimes, and density functional theory (DFT) electronic structure modeling. Comparison of the UV--vis absorption spectra and frontier molecular orbitals from DFT calculations of the three arrays with ZnTPP, ZnTTrzlP, and Trzl-BODIPY shows that the electronic structure of the chromophores is essentially unperturbed by the 1,2,3-triazole linkage. Time-dependent DFT (TDDFT) calculations on the Dyad reproduce the absorption spectra in THF and show no evidence of excited state mixing of the donor and acceptor. The BODIPY singlet excited state emission is significantly quenched in all three arrays, consistent with EnT to the porphyrin core, with efficiencies of 95.8, 97.5, and 97.2% for the Dyad, Tetrad, and Pentad, respectively. Fluorescence excitation spectra of the three arrays, measured at the porphyrin emission, mirror the absorption profile of both the porphyrin and BODIPY chromophores and are consistent with the F{\"o}rster resonance energy transfer (FRET) mechanism. Applying F{\"o}rster theory to the spectroscopic data of the chromophores gives EnT efficiency estimates that are in close agreement with experimental values, suggesting that the through-space mechanism plays a dominant role in the three arrays. }, + Author = {Leonardi, Matthew J. and Topka, Michael R. and Dinolfo, Peter H.}, + Date-Added = {2013-11-19 15:24:33 +0000}, + Date-Modified = {2013-11-19 15:24:41 +0000}, + Doi = {10.1021/ic301170a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301170a}, + Journal = {Inorg. Chem.}, + Number = {24}, + Pages = {13114-13122}, + Title = {Efficient F{\"o}rster Resonance Energy Transfer in 1,2,3-Triazole Linked BODIPY-Zn(II) Meso-tetraphenylporphyrin Donor--Acceptor Arrays}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301170a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301170a}} + +@article{Li13, + Abstract = {Three novel boron dipyrromethene (BODIPY) derivatives containing tetraphenylethene (TPE) with emissions ranging from orange to red were synthesized and characterized. Spectroscopic properties of the dyes in various solvents and in the solid state have been investigated. They all exhibit high fluorescence intensity in solution and moderate fluorescence in the solid state{,} due to inhibiting intermolecular [small pi]-[small pi] stacking resulting from tetraphenylethene substituents. Cyclic voltammetry and time-dependent density functional theory (TD-DFT) calculations were carried out to explore the electronic coupling between the tetraphenylethene group and the BODIPY unit{,} giving consistent results with photophysical measurements.}, + Author = {Li, Zhensheng and Chen, Yong and Lv, Xiaojun and Fu, Wen-Fu}, + Date-Added = {2013-11-19 15:22:06 +0000}, + Date-Modified = {2013-11-19 15:22:10 +0000}, + Doi = {10.1039/C3NJ00703K}, + Issue = {11}, + Journal = {New J. Chem.}, + Pages = {3755-3761}, + Publisher = {The Royal Society of Chemistry}, + Title = {A tetraphenylethene-decorated BODIPY monomer/dimer with intense fluorescence in various matrices}, + Url = {http://dx.doi.org/10.1039/C3NJ00703K}, + Volume = {37}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3NJ00703K}} + +@article{Gai13, + Author = {Gai, L. and Mack, J. and Liu, H. and Xu, Z. and Lu, H. and Li, Z.}, + Date-Added = {2013-11-19 15:19:17 +0000}, + Date-Modified = {2013-11-19 15:20:01 +0000}, + Doi = {http://dx.doi.org/10.1016/j.snb.2013.02.106}, + Issn = {0925-4005}, + Journal = {Sens. Actua. B}, + Number = {0}, + Pages = {1--6}, + Title = {A \{BODIPY\} fluorescent probe with selective response for hypochlorous acid and its application in cell imaging}, + Url = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Volume = {182}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0925400513002414}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.snb.2013.02.106}} + +@article{Liu13, + Author = {Liu, Xiaogang and Xu, Zhaochao and Cole, Jacqueline M.}, + Date-Added = {2013-11-19 15:17:16 +0000}, + Date-Modified = {2013-11-19 15:17:29 +0000}, + Doi = {10.1021/jp404170w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp404170w}, + Journal = {J. Phys. Chem. C}, + Number = {32}, + Pages = {16584-16595}, + Title = {Molecular Design of UV--vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Volume = {117}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp404170w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp404170w}} + +@article{Bom09, + Abstract = { The effects of replacing a single polypyridyl ligand with an analogous anionic cyclometalating ligand were investigated for a set of three structurally related series of Ru(II) compounds formulated as [Ru(bpy)2(L)]z, [Ru(tpy)(L)]z, and [Ru(tpy)(L)Cl]z, where z = 0, +1, or +2, and L = polypyridyl (e.g., bpy = 2,2′-bipyridine, tpy = 2,2′:6′,2′′-terpyridine) or cyclometalating ligand (e.g., deprotonated forms of 2-phenylpyridine or 3--(2--pyridinyl)-benzoic acid). Each of the complexes were synthesized and characterized by 1H NMR spectroscopy, electrospray ionization mass spectrometry (ESI-MS), and/or elemental analyses (EA). Cyclic voltammetry reveals that cyclometalation causes a shift of the first oxidation and reduction potentials by --0.5 to --0.8 V and --0.2 to --0.4 V, respectively, relative to their polypyridyl congeners. These disparate shifts have the effect of inducing a bathochromic shift of the lowest-energy absorption bands by as much as 90 nm. With the aid of time-dependent density functional theory (DFT), the lowest-energy bands (λmax = 500--575 nm) were assigned as predominantly metal-to-ligand charge-transfer (MLCT) transitions from Ru to the polypyridyl ligands, while Ru→C∧NNÌ‚ (or C∧N∧N or N∧C∧N) transitions are found within the absorption bands centered at ca. 400 nm. The properties of a series of compounds furnished with carboxylic acid anchoring groups at various positions are also examined for applications involving the sensitization of metal-oxide semiconductors. It is determined that the thermodynamic potentials of many of these compounds are appropriate for conventional photoelectrochemical cells (e.g., dye-sensitized solar cells) that utilize a titania electrode and iodide-based electrolyte. }, + Author = {Bomben, Paolo G. and Robson, Kiyoshi C. D. and Sedach, Pavel A. and Berlinguette, Curtis P.}, + Date-Added = {2013-11-18 14:18:01 +0000}, + Date-Modified = {2013-11-18 14:18:09 +0000}, + Doi = {10.1021/ic900653q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic900653q}, + Journal = {Inorg. Chem.}, + Note = {PMID: 19775163}, + Number = {20}, + Pages = {9631-9643}, + Title = {On the Viability of Cyclometalated Ru(II) Complexes for Light-Harvesting Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic900653q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic900653q}} + +@article{Ang07, + Abstract = { We performed fully first principles quantum mechanical calculations of the ground- and excited-state properties of the [cis-(NCS)2-Ru(II)-bis(2,2`-bipyridine-4,4`-dicarboxylate)] dye, N719, adsorbed onto a model TiO2 nanoparticle. Our study confirms an indirect electron injection mechanism for Ru(II) dyes on TiO2 and indicates a remarkable effect of dye protonation on the electronic properties of N719-sensitized TiO2 nanoparticles. We find that two different electron injection mechanisms (adiabatic and nonadiabatic) may be present in DSSCs employing dyes carrying a different number of protons. Despite such differences, the absorption spectra corresponding to strongly and weakly coupled dye/TiO2 excited states are remarkably similar, so that a discrimination of the two electron injection regimes does not appear to be feasible based on inspection of the absorption spectra. }, + Author = {De Angelis, Filippo and Fantacci, Simona and Selloni, Annabella and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2013-11-18 14:17:23 +0000}, + Date-Modified = {2013-11-18 14:17:34 +0000}, + Doi = {10.1021/ja076293e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja076293e}, + Journal = {J. Am. Chem. Soc.}, + Note = {PMID: 17960934}, + Number = {46}, + Pages = {14156-14157}, + Title = {Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles:  The Role of Sensitizer Protonation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Volume = {129}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja076293e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja076293e}} + +@article{Dun07, + Abstract = { Abstract This review describes recent research into the properties of the chromophore-TiO2 interface that forms the basis for photoinduced charge separation in dye-sensitized semiconductor solar cells. It focuses particularly on an atomistic picture of the electron-injection dynamics. The interface offers an excellent case study, pertinent as well to a variety of other photovoltaic systems, photo- and electrochemistry, molecular electronics, analytical detection, photography, and quantum confinement devices. The differences between chemists' and physicists' models for describing molecules and bulk materials, respectively, create challenges for the characterization of interfaces that include both of these components. We give an overall picture of the interface by starting with a description of the properties of the chromophores and semiconductor separately, and then by discussing the coupled system, including the chromophore-semiconductor binding, electronic structure, and electron-injection dynamics. Explicit time-dependent modeling is particularly valuable for an understanding of the ultrafast electron injection because it shows a variety of individual injection events with well-defined dynamical features that cannot be made apparent by an average reaction-rate description. }, + Author = {Duncan, Walter R. and Prezhdo, Oleg V.}, + Date-Added = {2013-11-18 14:15:45 +0000}, + Date-Modified = {2018-06-14 10:21:49 +0000}, + Doi = {10.1146/annurev.physchem.58.052306.144054}, + Eprint = {http://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.58.052306.144054}, + Journal = {Ann. Rev. Phys. Chem.}, + Number = {1}, + Pages = {143-184}, + Title = {Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2}, + Url = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Volume = {58}, + Year = {2007}, + Bdsk-Url-1 = {http://www.annualreviews.org/doi/abs/10.1146/annurev.physchem.58.052306.144054}, + Bdsk-Url-2 = {http://dx.doi.org/10.1146/annurev.physchem.58.052306.144054}} + +@article{Per05b, + Abstract = { Structural and electronic properties of a small anatase TiO2 nanocrystal sensitized by the ruthenium dye N3 (Ru(4,4`-dicarboxy-2,2`-bipyridine)2(NCS)2) have been investigated using density functional theory (DFT) with support from Hartree--Fock (HF) and time dependent DFT (TD-DFT) calculations. Significant structural adjustments of both the dye and the nanocrystal are predicted to be induced by the strain imposed by the simultaneous formation of multiple dye--surface bonds. Electronic properties of the combined dye--nanocrystal system have also been calculated, including information about interfacial orbital mixing and the lowest excited singlet states. Ultrafast photoinduced electron transfer processes across the dye--nanoparticle interface in dye-sensitized solar cells are finally discussed in view of estimated electronic coupling strengths. The calculations predict injection times on the order of 10 fs for MLCT excitations to the ligand Ï€* levels that interact most strongly with the TiO2 conduction band, and an order of magnitude increase in the injection times for excitations to dye levels with poor spatial or energetic overlaps with the substrate conduction band. }, + Author = {Persson, Petter and Lundqvist, Maria J.}, + Date-Added = {2013-11-18 14:14:51 +0000}, + Date-Modified = {2013-11-18 14:15:07 +0000}, + Doi = {10.1021/jp050513y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp050513y}, + Journal = {J. Phys. Chem. B}, + Number = {24}, + Pages = {11918-11924}, + Title = {Calculated Structural and Electronic Interactions of the Ruthenium Dye N3 with a Titanium Dioxide Nanocrystal}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp050513y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp050513y}} + +@book{Sho02, + Address = {Hampshire, UK}, + Author = {Shore, J. and Patterson, D. and Hallas, G.}, + Date-Added = {2013-11-18 10:34:12 +0000}, + Date-Modified = {2013-11-18 10:36:13 +0000}, + Edition = {2}, + Publisher = {Society of Dyers and Colourists}, + Title = {Colorants and auxiliaries}, + Year = {2002}} + +@article{Nor10, + Abstract = { Thiophene-containing Pechmann dyes (unsaturated exo-5,5-dilactones) were easily prepared by Cu-catalyzed dehydration of the corresponding β-aroylacrylic acids. Introduction of long alkyl chains greatly enhances solubility. Isomerization of an alkyl-substituted thiophene Pechmann dye (TPD) gave the corresponding endo-6,6-dilactone. The redox and electronic properties of these new dyes were investigated by CV, UV/vis, and fluorescence spectroscopy and DFT and TD-DFT computations. Strong absorption and emission in the visible region were recorded. }, + Author = {Norsten, Tyler B. and Kantchev, Eric Assen B. and Sullivan, Michael B.}, + Date-Added = {2013-11-17 14:26:04 +0000}, + Date-Modified = {2013-11-17 14:26:19 +0000}, + Doi = {10.1021/ol1019772}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol1019772}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4816-4819}, + Title = {Thiophene-Containing Pechmann Dye Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol1019772}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol1019772}} + +@article{Zha13b, + Abstract = {The photon to current conversion efficiency of dye-sensitized solar cells (DSCs) can be significantly affected by dye sensitizers. The design of novel dye sensitizers with good performance in \{DSCs\} depend on the dye's information about electronic structures and optical properties. Here, the geometries, electronic structures, as well as the dipole moments and polarizabilities of organic dye sensitizers \{C343\} and 20 kinds of \{NKX\} derivatives were calculated using density functional theory (DFT), and the computations of the time dependent \{DFT\} with different functionals were performed to explore the electronic absorption properties. Based upon the calculated results and the reported experimental work, we analyzed the role of different conjugate bridges, chromophores, and electron acceptor groups in tuning the geometries, electronic structures, optical properties of dye sensitizers, and the effects on the parameters of \{DSCs\} were also investigated. }, + Author = {Cai-Rong Zhang and Li Liu and Zi-Jiang Liu and Yu-Lin Shen and Yi-Tong Sun and You-Zhi Wu and Yu-Hong Chen and Li-Hua Yuan and Wei Wang and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:43:33 +0000}, + Date-Modified = {2013-11-17 13:43:47 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}, + Issn = {1093-3263}, + Journal = {J. Mol. Graph. Model.}, + Keywords = {Dye sensitized solar cells}, + Number = {0}, + Pages = {419 - 429}, + Title = {Electronic structures and optical properties of organic dye sensitizer \{NKX\} derivatives for solar cells: A theoretical approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Volume = {38}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1093326312001052}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jmgm.2012.09.004}} + +@article{Zha13, + Abstract = {Abstract The geometries, electronic structures, and absorption properties of three heteroleptic ruthenium complexes for dye-sensitized solar cells (DSCs), including Ru(L)(L1)(NCS)2 [L = 4,4′-dicarboxylic acid-2,2′-bipyridine, Ru-T1: L1 = (E)-2-(4′- methyl-2,2′-bipyridin-4-yl)-3-(thiophen-2-yl)acrylonitrile, Ru-T2: L2 = (E)-3-(5′- hexyl-2,2′-bithiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl)acrylonitrile, and Ru-T3: L3 = (E)-3-(5″-hexyl-2,2′:5′, 2″-terthiophen-5-yl)-2-(4′-methyl-2,2′-bipyridin-4-yl) acrylonitrile)], were investigated by using density functional theory (DFT) and time dependent DFT. The absorption of Ru-T1 in visible region mixed the character of metal-to-ligand charge transfer (MLCT) and ligand-to-ligand charge transfer (LLCT), while the absorption of Ru-T2 and Ru-T3 mixed MLCT, LLCT, and local excitation. Through the introduction of the 3-(5-hexyloligothiophen-5-yl) acrylonitrile group extended the conjugation length of the bipyridine donor ligand of Ru-complexes, the overlap between the ground state and excited states were enhanced, and their molar absorption coefficients were improved. However, the smaller shorter-circuit current densities of Ru-T2 and Ru-T3 were resulted from the excited states with the character of not-effective charge transfer. The 11 kinds of Ru-complexes were designed by removing \{CN\} group, substituting of \{COOH\} with cyanoacetic acid, and increasing thiophene units. The analysis of excited states and oxidation potential suggest that several designed dyes may have good performance in DSCs. }, + Author = {Cai-Rong Zhang and Li-Heng Han and Jian-Wu Zhe and Neng-Zhi Jin and Dao-Bin Wang and Xuan Wang and You-Zhi Wu and Yu-Hong Chen and Zi-Jiang Liu and Hong-Shan Chen}, + Date-Added = {2013-11-17 13:36:23 +0000}, + Date-Modified = {2013-11-17 13:36:33 +0000}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Number = {0}, + Pages = {99 - 108}, + Title = {Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Volume = {1017}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X13002028}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2013.05.013}} + +@article{Tei09, + Author = {Abbas Teimouri and Alireza Najafi Chermahini and Keivan Taban and Hossein A. Dabbagh}, + Date-Added = {2013-11-17 13:13:59 +0000}, + Date-Modified = {2019-07-15 14:11:56 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2008.10.006}, + Issn = {1386-1425}, + Journal = {Spectrochim. Acta A}, + Keywords = {\{CIS\}}, + Number = {2}, + Pages = {369--377}, + Title = {Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Volume = {72}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142508005453}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2008.10.006}} + +@article{Kra09, + Author = {Krawczyk, P. and Kaczmarek, A. and Zale{\'s}ny, R. and Matczyszyn, K. and Bartkowiak, W. and Zi{\'o}{\l}kowski, M. and Cysewski, P.}, + Date-Added = {2013-11-17 13:11:04 +0000}, + Date-Modified = {2013-11-17 13:11:04 +0000}, + Doi = {10.1007/s00894-008-0436-3}, + Issn = {1610-2940}, + Journal = {J. Mol. Model.}, + Keywords = {Photoswitching; Density functional theory; CAM-B3LYP functional; Azobenzenes; Electronic excited states; Charge-transfer excitations}, + Language = {English}, + Number = {6}, + Pages = {581-590}, + Publisher = {Springer-Verlag}, + Title = {Linear and nonlinear optical properties of azobenzene derivatives}, + Url = {http://dx.doi.org/10.1007/s00894-008-0436-3}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00894-008-0436-3}} + +@article{Ama09b, + Abstract = { The absorption and emission properties of the two components of the yellow color extracted from weld (Reseda luteola L.), apigenin and luteolin, have been extensively investigated by means of DFT and TDDFT calculations. Our calculations reproduce the absorption spectra of both flavonoids in good agreement with the experimental data and allow us to assign the transitions giving rise to the main spectral features. For apigenin, we have also computed the electronic spectrum of the monodeprotonated species, providing a rationale for the red-shift of the experimental spectrum with increasing pH. The fluorescence emission of both apigenin and luteolin has then been investigated. Excited-state TDDFT geometry optimizations have highlighted an excited-state intramolecular proton transfer (ESIPT) from the 5-hydroxyl to the 4-carbonyl oxygen of the substituted benzopyrone moiety. By computing the potential energy curves at the ground and excited states as a function of an approximate proton transfer coordinate for apigenin, we have been able to trace an ESIPT pathway and thus explain the double emission observed experimentally. }, + Author = {Amat, Anna and Clementi, Catia and De Angelis, Filippo and Sgamellotti, Antonio and Fantacci, Simona}, + Date-Added = {2013-11-16 17:11:22 +0000}, + Date-Modified = {2013-11-16 17:11:37 +0000}, + Doi = {10.1021/jp9052538}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp9052538}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 19722543}, + Number = {52}, + Pages = {15118-15126}, + Title = {Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp9052538}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp9052538}} + +@article{Nem07, + Abstract = { A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV--vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree--Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO) → eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV--vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n → Ï€* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n → Ï€* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n → Ï€* transition in the Q0-2 spectral envelope explains the long-time controversy between the experimentally observed low-intensity transition in the Q0-2 region and previous semiempirical and TDDFT calculations, which were unable to predict any electronic transitions in this area. To prove the conceptual possibility of the presence of several degenerate 1Eu states in the B-band region of PcZn, room-temperature UV--vis and MCD spectra of zinc tetra-tert-butylphthalocyanine (PctZn) in non-coordinating solvents were recorded and analyzed using band deconvolution analysis. It was found that the B-band region of the UV--vis and MCD spectra of PctZn can be easily deconvoluted using six MCD Faraday A-terms and two MCD Faraday B-terms with energies close to those predicted by TDDFT calculations for 1Eu and 1A2u excited states, respectively. Such a good agreement between theory and experiment clearly indicates the possibility of employing a TDDFT approach for the accurate prediction of vertical excitation energies in phthalocyanines within a large energy range. }, + Author = {Nemykin, Victor N. and Hadt, Ryan G. and Belosludov, Rodion V. and Mizuseki, Hiroshi and Kawazoe, Yoshiyuki}, + Date-Added = {2013-11-16 14:05:12 +0000}, + Date-Modified = {2013-11-16 14:05:22 +0000}, + Doi = {10.1021/jp0759731}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0759731}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 18004829}, + Number = {50}, + Pages = {12901-12913}, + Title = {Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods:  Can Modern Computational Chemistry Methods Explain Experimental Controversies?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0759731}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0759731}} + +@article{Tez10, + Author = {Habibe Tezcan and Nesrin Tokay}, + Date-Added = {2013-11-16 13:40:09 +0000}, + Date-Modified = {2019-07-15 14:10:23 +0200}, + Doi = {http://dx.doi.org/10.1016/j.saa.2009.09.034}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Time-dependent density-functional theory}, + Number = {1}, + Pages = {54-60}, + Title = {Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142509004727}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2009.09.034}} + +@article{Tsi12, + Author = {Michael B. Tsinberg and Stephanie Y. Lew and Jonathan D. Gough}, + Date-Added = {2013-11-16 13:12:16 +0000}, + Date-Modified = {2013-11-16 13:12:27 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Photochromism}, + Number = {8}, + Pages = {1929 - 1934}, + Title = {Analysis of indolylfulgide spectral properties using time dependent density functional theory}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Volume = {132}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231312001469}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2012.03.013}} + +@article{Cra11, + Abstract = { Pyrene derivatives substituted at the 2- and 2,7-positions are shown to display a set of photophysical properties different from those of derivatives substituted at the 1-position. It was found that, in the 2- and 2,7-derivatives, there was little influence on the S2 ↠S0 excitation, which is described as ``pyrene-like'', and a strong influence on the S1 ↠S0 excitation, which is described as ``substituent-influenced''. In contrast, the 1-substituted derivatives display a strong influence on both the S1 ↠S0 and the S2 ↠S0 excitations. These observations are rationalized by considering the nature of the orbitals involved in the transitions. The existence of a nodal plane passing through the 2- and 7-positions, perpendicular to the molecular plane in the HOMO and LUMO of pyrene, largely accounts for the different behavior of derivatives substituted at the 2- and 2,7-positions. Herein, we report the photophysical properties of a series of 2-R-pyrenes {R = C3H6CO2H (1), Bpin (2; pin = OCMe2CMe2O), OC3H6CO2H (3), O(CH2)12Br (4), C≡CPh (5), C6H4-4-CO2Me (6), C6H4-4-B(Mes)2 (7), B(Mes)2 (8)} and 2,7-R2-pyrenes {R = Bpin (9), OH (10), C≡C(TMS) (11), C≡CPh (12), C≡C-C6H4-4-B(Mes)2 (13), C≡C-C6H4-4-NMe2 (14), C6H4-4-CO2C8H17 (15), N(Ph)-C6H4-4-OMe (16)} whose syntheses are reported elsewhere. Furthermore, we compare their properties to those of several related 1-R-pyrene derivatives {R = C3H6CO2H (17), Bpin (18), C≡CPh (19), C6H4-4-B(Mes)2 (20), B(Mes)2 (21)}. For all derivatives, modest (0.19) to high (0.93) fluorescence quantum yields were observed. For the 2- and 2,7-derivatives, fluorescence lifetimes exceeding 16 ns were measured, with most being ca. 50--80 ns. The 4-(pyren-2-yl)butyric acid derivative (1) has a long fluorescence lifetime of 622 ns, significantly longer than that of the commercially available 4-(pyren-1-yl)butyric acid (17). In addition to measurements of absorption and emission spectra and fluorescence quantum yields and lifetimes, time-dependent density functional theory calculations using the B3LYP and CAM-B3LYP functionals were also performed. A comparison of experimental and theoretically calculated wavelengths shows that both functionals were able to reproduce the trend in wavelengths observed experimentally. }, + Author = {Crawford, Andrew G. and Dwyer, Austin D. and Liu, Zhiqiang and Steffen, Andreas and Beeby, Andrew and P{\aa}lsson, Lars-Olof and Tozer, David J. and Marder, Todd B.}, + Date-Added = {2013-11-16 12:13:22 +0000}, + Date-Modified = {2013-11-16 12:13:31 +0000}, + Doi = {10.1021/ja2006862}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja2006862}, + Journal = {J. Am. Chem. Soc.}, + Number = {34}, + Pages = {13349-13362}, + Title = {Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja2006862}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja2006862}} + +@article{Lac12, + Abstract = { The properties of the ground and excited states of several porphyrins appended with external chelates coordinated to ruthenium-bisbipyridine units are reported. The important modification of the absorption spectrum upon coordination with the ruthenium complex showed that a significant electronic communication between the two subunits was present in the ground state. Experimental results were compared with quantum chemistry calculations performed at density functional theory and time-dependent density functional theory level. The influence of the exchange-correlation functional on the quality of the computed absorption spectrum is shown, and the better behavior of hybrid functionals over long-range corrected ones was rationalized. The excited states topology analysis, performed using natural transition orbitals, gave a more evident confirmation of the communication between the subunits and showed that these new compounds can be promising as dyes in dye-sensitized solar cells. }, + Author = {Lachaud, Fabien and Jeandon, Christophe and Beley, Marc and Ruppert, Romain and Gros, Philippe C. and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-11-16 12:06:21 +0000}, + Date-Modified = {2013-11-16 12:06:30 +0000}, + Doi = {10.1021/jp307452d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp307452d}, + Journal = {J. Phys. Chem. A}, + Number = {44}, + Pages = {10736-10744}, + Title = {Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp307452d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp307452d}} + +@article{Hom05, + Author = {Homem-de-Mello, P. and Mennucci, B. and Tomasi, J. and da Silva, A. B. F.}, + Date-Added = {2013-11-16 11:18:10 +0000}, + Date-Modified = {2013-11-16 11:18:10 +0000}, + Doi = {10.1007/s00214-005-0668-6}, + Issn = {1432-881X}, + Journal = {Theor. Chem. Acc.}, + Keywords = {Cationic dyes; Zindo; Time-dependent calculations; IEF-PCM}, + Language = {English}, + Number = {5}, + Pages = {274-280}, + Publisher = {Springer-Verlag}, + Title = {The effects of solvation in the theoretical spectra of cationic dyes}, + Url = {http://dx.doi.org/10.1007/s00214-005-0668-6}, + Volume = {113}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-005-0668-6}} + +@article{Shi08, + Abstract = {The major electronic absorption features in visible region were computationally investigated for a series of novel N-methylmaleimide derivatives. The newly synthesized compounds through the reaction of indolizines with N-methylmaleimides exhibited their maxima ranging 587--634 nm in solution at room temperature. Time dependent density functional theory (TD-DFT) calculations were performed in order to elucidate their structure--color relationship, as well as to assess its performance using a variety of exchange-correlation (XC) functionals and basis sets. 4-(Indolizin-3-yl)-1-methyl-2,5-dioxo-1H-pyrrole-3-carbonitrile (referred to 3a hereafter), a representative of the new compounds, was analyzed in detail on its intramolecular push--pull electronic structure. As a consequence of systematic evaluation of computational strategies for 3a, we found that the theoretical λmax obtained by PCM-TD-DFT/6-31+G(d, p)//DFT/6-311G(2d, 2p) level of theory, which was consistently employed throughout this study, has converged within 2 nm deviation from λmax of the most elaborated level considered. Among some of the molecules with near-planarity structure, unusual discrepancies between the theoretical and the experimental λmax were observed, which should be attributed to the well-known TD-DFT limitation to describe multi-configurational or charge transfer (CT) excitations. }, + Author = {Yasuhiro Shigemitsu and Kaori Komiya and Naoko Mizuyama and Yoshinori Tominaga}, + Date-Added = {2013-11-16 09:45:19 +0000}, + Date-Modified = {2013-11-20 12:45:21 +0000}, + Doi = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {TD-DFT}, + Number = {1--3}, + Pages = {92-101}, + Title = {TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Volume = {855}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128008000444}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2008.01.004}} + +@article{Esc11, + Abstract = { The UV--visible absorption spectra of six new optical sensors based on acidochromic azobenzenes have been measured and assigned with the help of quantum chemical calculations. The investigated compounds are able to monitor the pH in the range from pH 3--10. Using the hybrid density functional PBE0 and including solvent effects with a polarized continuum model, the agreement between the experimental and theoretical UV/vis spectra of the dyes in their neutral and anionic forms is very good. The spectroscopic ππ* states, responsible for the optical properties of the sensors, are described within an accuracy of 0.1 eV. Similar accuracy is demonstrated in the nÏ€* states. The ππ* states can be assigned as a charge transfer from the aromatic Ï€ orbital localized in the azo-phenol moiety to the antibonding Ï€* of the azo group. Under basic conditions, the spectrum is bathochromically shifted and more intense than in acid media. Upon substitution in the phenyl moiety, red- or blue-shifts of the UV--visible bands are observed depending on whether the substituent is electron-donor or -withdrawing, respectively. These effects are stronger at high pH values and can be rationalized in terms of the stabilization and/or destabilization of the involved frontier orbitals. }, + Author = {Escudero, Daniel and Trupp, Sabine and Bussemer, Beate and Mohr, Gerhard J. and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-11-14 16:00:34 +0000}, + Date-Modified = {2013-11-14 16:00:47 +0000}, + Doi = {10.1021/ct1007235}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1007235}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1062-1072}, + Title = {Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1007235}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1007235}} + +@article{Lu10, + Author = {Shih-I Lu}, + Date-Added = {2013-11-14 15:49:52 +0000}, + Date-Modified = {2013-11-14 15:50:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4--6}, + Pages = {198 - 201}, + Title = {The K-band λmax values of the ultraviolet--visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Volume = {494}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410007888}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2010.06.010}} + +@article{Fle11, + Author = {Scott Fleming and Andrew Mills and Tell Tuttle}, + Copyright = {Fleming et al; licensee Beilstein-Institut.}, + Date-Added = {2013-11-14 15:29:42 +0000}, + Date-Modified = {2013-11-14 15:30:13 +0000}, + Doi = {10.3762/bjoc.7.56}, + Issn = {1860-5397}, + Journal = {Beilstein J. Org. Chem.}, + Pages = {432-441}, + Title = {Predicting the UV--vis spectra of oxazine dyes}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.3762/bjoc.7.56}} + +@article{Kan12, + Abstract = {The red Pechmann dye ([small lambda]max = 550 nm) is the exo-dimer of 4-phenyl-3-butenolide connected at the [small alpha]-carbon by a double bond in a trans-fashion. The ring system is easily rearranged to the trans-endo-fused bicyclic 6-membered lactone dimer (yellow). Both lactones can be singly or doubly amidated with primary amines leading to further colour changes. The nature of the core heterocycle (exo- vs. endo-; 5- or 6-membered ring){,} core heteroatom (O vs. N) and additional substituents on the phenyl ring allows for exquisite control over colour achievable within a single dye family. Herein we present a detailed investigation of the modelling of the electronic spectra of the Pechmann dye family by time-dependent density functional theory (TDDFT). Whereas pure Hartree-Fock (TDHF) ab-initio calculation underestimates the UV/Vis absorption maximum{,} pure TDDFT leads to a large overestimation. The accuracy of the prediction is highly dependent on the mix of HF and DFT{,} with BMK (42% HF) and M06-2X (54% HF) giving the closest match with the experimental value. Among all basis sets evaluated{,} the computationally-efficient{,} DFT-optimized DGDZVP showed the best chemical accuracy/size profile. Finally{,} the dispersion interaction-corrected (SMD) implicit solvation model was found to be advantageous compared to the original IEFPCM. The absorption maxima of substituted Pechmann dyes and their rearranged lactone counterparts can be predicted with excellent accuracy (+/-6 nm) at the optimal SMD(toluene)/TD-BMK/DGDZVP//SMD(toluene)B3LYP/DGDZVP level of theory. Using this procedure{,} a small virtual library of novel{,} heterocycle-substituted Pechmann dyes were screened. Such substitution was shown to be a viable strategy for colour tuning{,} giving [small lambda]max from 522 (4-pyridyl) to 627 (2-indolyl) nm.}, + Author = {Kantchev, Eric Assen B. and Norsten, Tyler B. and Sullivan, Michael B.}, + Date-Added = {2013-11-14 15:18:30 +0000}, + Date-Modified = {2013-11-14 15:18:34 +0000}, + Doi = {10.1039/C2OB25806D}, + Issue = {33}, + Journal = {Org. Biomol. Chem.}, + Pages = {6682-6692}, + Publisher = {The Royal Society of Chemistry}, + Title = {Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening}, + Url = {http://dx.doi.org/10.1039/C2OB25806D}, + Volume = {10}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2OB25806D}} + +@article{Rus13, + Author = {Laura Rustioni and Florent Di Meo and Maxime Guillaume and Osvaldo Failla and Patrick Trouillas}, + Date-Added = {2013-11-14 10:33:58 +0000}, + Date-Modified = {2013-11-14 10:33:58 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Number = {4}, + Pages = {4349 - 4357}, + Title = {Tuning color variation in grape anthocyanins at the molecular scale}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Volume = {141}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814613009278}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2013.07.006}} + +@article{Ano12, + Author = {El Hassane Anouar and Johannes Gierschner and Jean-Luc Duroux and Patrick Trouillas}, + Date-Added = {2013-11-14 10:31:27 +0000}, + Date-Modified = {2013-11-20 12:45:30 +0000}, + Doi = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}, + Issn = {0308-8146}, + Journal = {Food Chem.}, + Keywords = {Colour}, + Number = {1}, + Pages = {79-89}, + Title = {UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Volume = {131}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0308814611011666}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.foodchem.2011.08.034}} + +@article{Bal08, + Abstract = {Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different [small beta]-substituents{,} in order to design an efficient sensitizer for dye-sensitized solar cells. To calculate the excited states of the porphyrin analogues{,} at least the TD-B3LYP/6-31G* level of theory is needed to replicate the experimental absorption spectra. Solvation results were found to be invariant with respect to the type of model used (PCM vs. C-PCM). Most of the electronic transitions based on Gouterman{'}s four-orbital model of ZnTPP-A and ZnTPP-B are [small pi] [rightward arrow] [small pi]* transitions{,} so that cell efficiency can be enhanced by increasing the [small pi]-conjugation and electron-withdrawing capability of the [small beta]-substituent. This proposition was tested by inserting thiophene into the [small beta]-substituent of ZnTPP-A to form a new analogue{,} ZnTPP-C. Compared with ZnTPP-A and ZnTPP-B{,} ZnTPP-C has a smaller band gap{,} which brings LUMO closer to the conduction band of TiO2{,} and a red-shifted absorption spectrum with higher extinction coefficients{,} especially in the Q-band position.}, + Author = {Balanay, Mannix P. and Kim, Dong Hee}, + Date-Added = {2013-11-14 10:25:01 +0000}, + Date-Modified = {2013-11-14 10:25:06 +0000}, + Doi = {10.1039/B806097E}, + Issue = {33}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5121-5127}, + Publisher = {The Royal Society of Chemistry}, + Title = {DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/B806097E}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B806097E}} + +@article{Kip13, + Abstract = {A new tunable luminescent family of heterocyclic aromatic compounds containing boron has been prepared and characterized through NMR spectroscopy{,} mass spectrometry{,} absorption and fluorescence spectroscopy as well as structural study using single crystal X-ray crystallography. Spectroscopic properties of the new compounds were also studied using DFT and TDDFT computational models that showed very good agreement of the theoretical data with experimental results. Through introduction of auxochromic atoms such as sulfur and extension of the [small pi] system of the ligands it is possible to cover a large range of the visible spectrum. Activation and enhancement of the luminescence is achieved by condensation reactions that introduce the boron fragment forming stable{,} sublimable compounds suitable for OLED applications.}, + Author = {Kiprof, Paul and Carlson, Jeffrey C. and Anderson, Derrick R. and Nemykin, Victor N.}, + Date-Added = {2013-11-14 08:02:29 +0000}, + Date-Modified = {2013-11-14 08:02:33 +0000}, + Doi = {10.1039/C3DT51853A}, + Issue = {42}, + Journal = {Dalton Trans.}, + Pages = {15120-15132}, + Publisher = {The Royal Society of Chemistry}, + Title = {Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications}, + Url = {http://dx.doi.org/10.1039/C3DT51853A}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3DT51853A}} + +@article{Oku13, + Abstract = {Abstract We apply the non-empirical parameter tuning method proposed by Baer et al. to the CAM-B3LYP functional for the excitation energies of photochromic diarylethene derivatives in the closed- and open-ring isomers. Using the tuned parameter set, the time-dependent density functional theory calculations are found to well reproduce the experimental UV--Vis spectra with the same quality as our previous calculations with the parameter set obtained by referring the experimental values. These results demonstrate the performance of this parameter tuning method in the CAM-B3LYP functional for the excitation energies of unknown systems without any experimental data. }, + Author = {Katsuki Okuno and Yasuteru Shigeta and Ryohei Kishi and Masayoshi Nakano}, + Date-Added = {2013-11-14 08:01:26 +0000}, + Date-Modified = {2013-11-14 08:01:35 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {0}, + Pages = {201 - 206}, + Title = {Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Volume = {585}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413011500}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2013.09.013}} + +@article{Cer13, + Abstract = {Abstract The structural and electronic properties of thieno[3,4-b]pyrazine derivatives have been investigated with a Time-Dependent Density Functional Theory approach accounting for both solvent and long-range Coulombic effects. Using the selected protocol we could accurately reproduce the experimental geometrical parameters as well as the measured optical signatures, the latter including both local and charge-transfer transitions. New structures presenting optimized properties are designed and it is shown that compact structures based on the thieno[3,4-b]pyrazine core might present easily tunable transition energies, opening the door to new very low band-gap oligomers and systems with strong charge-transfer features. We also demonstrate that the absorption energies and charge-transfer strengths can be optimized independently for thieno[3,4-b]pyrazines. }, + Author = {Jos{\'e} P{\'e}dro C{\'e}ron-Carrasco and Aymeric Siard and Denis Jacquemin}, + Date-Added = {2013-11-13 21:36:01 +0000}, + Date-Modified = {2013-11-13 21:36:08 +0000}, + Doi = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Number = {3}, + Pages = {972 - 978}, + Title = {Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Volume = {99}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720813003045}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2013.08.006}} + +@article{Tho08b, + Abstract = {We report in this Letter vertical singlet--singlet excitation energies obtained for a series of croconate molecules with diradical character (DRC), using \{DFT\} and SF-TDDFT methods. We observe that at the single determinant/RB3LYP level the HOMO--LUMO gaps (HLG) match the experimental absorption for molecules with high DRC. The stable broken symmetry (BS)-UDFT solutions, which are slightly lower in total energy yield overestimated \{HLG\} due to spin contamination. For molecules with medium and small \{DRC\} stable solutions are obtained at the \{RB3LYP\} level but the \{HLG\} deviates from the experimental value, the deviation being quite large in the latter case. Excitation energies calculated using single reference spin flip (SF)-TDDFT methods are in good agreement with the experiment for the molecules with medium-small DRC. }, + Author = {Anup Thomas and Kola Srinivas and Ch. Prabhakar and K. Bhanuprakash and V. Jayathirtha Rao}, + Date-Added = {2013-11-13 20:46:35 +0000}, + Date-Modified = {2013-11-13 20:46:55 +0000}, + Doi = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {36--41}, + Title = {Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR): A \{DFT\} and SF-TDDFT study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Volume = {454}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261408001425}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2008.01.074}} + +@article{Jac11e, + Abstract = {Using time-dependent density functional theory and the polarizable continuum model, we have simulated the absorption spectra of an extended series of azobenzene dyes. First, we have determined a theoretical level optimal for this important class of dyes, and it turned out that a C-PCM-CAM-B3LYP/6-311+G(d,p)//C-PCM-B3LYP/6-311G(d,p) approach represents an effective compromise between chemical accuracy and computational cost. In a second stage, we have compared the theoretical and experimental transition energies for 46 n → π☆ and 141 Ï€ → π☆ excitations. For the full set, that spans over a 302--565 nm domain, we obtained a mean absolute deviation of 13 nm (0.10 eV) and a linear correlation coefficient of 0.95, illustrating the accuracy of our approach, though some significant outliers pertained. In a last step, the impact of several modifications, that is, trans/cis isomerization, variation of the acidity of the medium and azo/hydrazo tautomerism have been modeled with two functionals. {\copyright} 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010}, + Author = {Jacquemin, Denis and Preat, Julien and Perp{\`e}te, Eric A. and Vercauteren, Daniel P. and Andr{\'e}, Jean-Marie and Ciofini, Ilaria and Adamo, Carlo}, + Date-Added = {2013-11-13 19:51:35 +0000}, + Date-Modified = {2013-11-13 19:51:44 +0000}, + Doi = {10.1002/qua.22910}, + Issn = {1097-461X}, + Journal = {Int. J. Quantum Chem.}, + Keywords = {azobenzene, absorption spectra, TD-DFT, PCM, tautomers, isomers}, + Number = {15}, + Pages = {4224--4240}, + Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, + Title = {Absorption spectra of azobenzenes simulated with time-dependent density functional theory}, + Url = {http://dx.doi.org/10.1002/qua.22910}, + Volume = {111}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.22910}} + +@article{Pre10d, + Author = {Preat, J. and Jacquemin, D. and Michaux, C. and Perp\`ete, E.}, + Date-Added = {2013-11-13 19:48:28 +0000}, + Date-Modified = {2013-11-13 19:49:23 +0000}, + Journal = {Chem. Phys.}, + Pages = {56-68}, + Title = {Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells}, + Volume = {376}, + Year = {2010}} + +@article{Gar13, + Abstract = { The effect of the confinement in a single-wall carbon nanotube on the optical properties of β-carotene is studied at the time-dependent density functional theory level. A complex computational protocol has been developed, based on a multilayered ONIOM approach making use of a recent range-separated hybrid functional as well as dispersion corrections. The role of both mechanical and electronic embedding has been clearly pointed out, showing how the inclusion of the latter is mandatory for a correct description of the experimental data. The correct calculation of the bathochromic shift experimentally observed upon encapsulation (0.23 eV) shows the ability of this computational protocol to reproduce all the physics behind such a complex host--guest interaction. From a more chemical point of view, this study allows one to show how such a shift is related to both geometrical and polarization effects. }, + Author = {Garc{\'\i}a, Gregorio and Ciofini, Ilaria and Fern{\'a}ndez-G{\'o}mez, Manuel and Adamo, Carlo}, + Date-Added = {2013-11-13 15:56:51 +0000}, + Date-Modified = {2013-11-13 15:57:04 +0000}, + Doi = {10.1021/jz400254h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jz400254h}, + Journal = {J. Phys. Chem. Lett.}, + Number = {8}, + Pages = {1239-1243}, + Title = {Confinement Effects on UV--Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz400254h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz400254h}} + +@article{Bue68, + Address = {{175 FIFTH AVE, NEW YORK, NY 10010}}, + Author = {Buenker, R. J. and Peyerimhoff, S. D.}, + Date-Added = {2013-11-13 10:10:35 +0000}, + Date-Modified = {2015-03-27 12:13:59 +0000}, + Doc-Delivery-Number = {{C3454}}, + Doi = {{10.1007/BF00528266}}, + Issn = {{0040-5744}}, + Journal = {Theor. Chim. Acta}, + Journal-Iso = {{Theor. Chim. Acta}}, + Language = {{English}}, + Number = {3}, + Number-Of-Cited-References = {{21}}, + Pages = {183-199}, + Publisher = {{SPRINGER VERLAG}}, + Research-Areas = {{Chemistry}}, + Times-Cited = {{87}}, + Title = {CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIA}, + Type = {{Article}}, + Unique-Id = {{ISI:A1968C345400001}}, + Volume = {12}, + Web-Of-Science-Categories = {{Chemistry, Physical}}, + Year = {1968}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/BF00528266%7D}} + +@article{Sch04d, + Author = {Schirmer, J. and Trofimov, A. B.}, + Date-Added = {2013-11-13 10:05:32 +0000}, + Date-Modified = {2019-05-08 07:24:24 +0200}, + Doi = {http://dx.doi.org/10.1063/1.1752875}, + Journal = {J. Chem. Phys.}, + Pages = {11449-11464}, + Title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1752875}} + +@article{Kal04, + Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, + Date-Added = {2013-11-13 10:04:22 +0000}, + Date-Modified = {2018-05-22 09:25:03 +0000}, + Doi = {http://dx.doi.org/10.1063/1.1805494}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {9257--9269}, + Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Volume = {121}, + Year = {2004}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}} + +@article{And92, + Author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.}, + Date-Added = {2013-11-13 10:01:00 +0000}, + Date-Modified = {2017-11-13 08:07:51 +0000}, + Doi = {http://dx.doi.org/10.1063/1.462209}, + Journal = {J. Chem. Phys.}, + Number = {2}, + Pages = {1218-1226}, + Title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.462209}} + +@article{Kon11, + Abstract = {We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent density functional theory (TDDFT) approach based on the frozen density embedding (FDE) method we are able to determine site energies and electronic couplings separately in a systematic way. This approach allows us to treat much larger systems in a quantum chemical way than would be feasible with a conventional density functional theory. Based on this method{,} we have simulated a series of mutagenesis experiments to investigate the effect of a lack of one pigment in the chlorophyll network on the excitation properties of the other pigments. From these calculations{,} we can conclude that conformational changes within the chlorophyll molecules{,} direct interactions with neighboring residues{,} and interactions with other chlorophyll pigments can lead to non-negligible changes in excitation energies. All of these factors are important when site energies shall be calculated with high accuracy. Moreover{,} the redistribution of the oscillator strengths due to exciton coupling has a large impact on the calculated absorption spectra. This indicates that modeling mutagenesis experiments requires us to consider the entire set of chlorophyll molecules in the wild type and in the mutant{,} rather than just considering the missing chlorophyll pigment. An analysis of the mixing of particular excitations and the coupling elements in the FDEc calculation indicates that some pigments in the chlorophyll network act as bridges which mediate the interaction between other pigments. These bridges are also supported by the calculations on the }, + Author = {Konig, Carolin and Neugebauer, Johannes}, + Date-Added = {2013-11-13 09:55:46 +0000}, + Date-Modified = {2017-01-18 03:21:22 +0000}, + Doi = {10.1039/C0CP02808H}, + Issue = {22}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {10475-10490}, + Publisher = {The Royal Society of Chemistry}, + Title = {First-Principles Calculation of Electronic Spectra of Light-Harvesting Complex II}, + Url = {http://dx.doi.org/10.1039/C0CP02808H}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP02808H}} + +@article{Duc12, + Author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + Date-Added = {2013-11-13 09:31:57 +0000}, + Date-Modified = {2013-11-13 09:32:01 +0000}, + Doi = {10.1103/PhysRevLett.109.167801}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {6}, + Pages = {167801}, + Publisher = {American Physical Society}, + Title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + Url = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.109.167801}} + +@article{Bla11, + Author = {Blase, X. and Attaccalite, C.}, + Date-Added = {2013-11-13 09:30:44 +0000}, + Date-Modified = {2017-01-18 03:12:32 +0000}, + Doi = {http://dx.doi.org/10.1063/1.3655352}, + Eid = {171909}, + Journal = {Appl. Phys. Lett.}, + Number = {17}, + Pages = {171909}, + Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes Within the Many-Body Bethe-Salpeter Approach}, + Url = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Volume = {99}, + Year = {2011}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/apl/99/17/10.1063/1.3655352}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3655352}} + +@article{Bru13, + Abstract = { The GW approximation is nowadays being used to obtain accurate quasiparticle energies of atoms and molecules. In practice, the GW approximation is generally evaluated perturbatively, based on a prior self-consistent calculation within a simpler approximation. The final result thus depends on the choice of the self-consistent mean-field chosen as a starting point. Using a recently developed GW code based on Gaussian basis functions, we benchmark a wide range of starting points for perturbative GW, including Hartree--Fock, LDA, PBE, PBE0, B3LYP, HSE06, BH&HLYP, CAM-B3LYP, and tuned CAM-B3LYP. In the evaluation of the ionization energy, the hybrid functionals are clearly superior results starting points when compared to Hartree--Fock, to LDA, or to the semilocal approximations. Furthermore, among the hybrid functionals, the ones with the highest proportion of exact-exchange usually perform best. Finally, the reliability of the frozen-core approximation, that allows for a considerable speed-up of the calculations, is demonstrated. }, + Author = {Bruneval, Fabien and Marques, Miguel A. L.}, + Date-Added = {2013-11-13 09:25:32 +0000}, + Date-Modified = {2013-11-13 09:25:47 +0000}, + Doi = {10.1021/ct300835h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300835h}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {324-329}, + Title = {Benchmarking the Starting Points of the GW Approximation for Molecules}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300835h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300835h}} + +@article{Set13, + Abstract = { The GW-technology corrects the Kohn--Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT. }, + Author = {van Setten, M. J. and Weigend, F. and Evers, F.}, + Date-Added = {2013-11-13 09:23:17 +0000}, + Date-Modified = {2013-11-13 09:23:30 +0000}, + Doi = {10.1021/ct300648t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300648t}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {232-246}, + Title = {The GW-Method for Quantum Chemistry Applications: Theory and Implementation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300648t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300648t}} + +@article{Car06c, + Abstract = {{A study is presented of the solvatochromism of betaine-30 in a series of + solvents of different characteristics using a continuum solvation model, + the PCM, combined with the ZINDO semi-empirical model. Following a + common strategy, five classes of solvents are introduced, each + characterized by polarity, hydrogen bond acceptor/donor capability and + the eventual presence of chlorine atoms. These selected solvents are + used to optimize the PCM cavity to obtain results in good agreement with + experimental data and to find a rationalization for the complex mix of + solute-solvent interactions used to de. ne the well-known empirical + polarity scale E-T(30).}}, + Author = {Caricato, M and Mennucci, B and Tomasi, J}, + Date-Added = {2013-11-12 16:09:09 +0000}, + Date-Modified = {2013-11-12 16:09:43 +0000}, + Doi = {{10.1080/00268970500417994}}, + Issn = {{0026-8976}}, + Journal = {Mol. Phys.}, + Number = {5-7}, + Pages = {875-887}, + Researcherid-Numbers = {{Mennucci, Benedetta/H-2216-2011}}, + Title = {{Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30}}, + Unique-Id = {{ISI:000236853100020}}, + Volume = {104}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268970500417994%7D}} + +@article{Per79, + Author = {Perkin, W. H.}, + Date-Added = {2013-11-12 15:30:49 +0000}, + Date-Modified = {2013-11-12 15:30:54 +0000}, + Doi = {10.1039/CT8793500717}, + Issue = {0}, + Journal = {J. Chem. Soc.{,} Trans.}, + Pages = {717-732}, + Publisher = {The Royal Society of Chemistry}, + Title = {LXXIV.-On mauveine and allied colouring matters}, + Url = {http://dx.doi.org/10.1039/CT8793500717}, + Volume = {35}, + Year = {1879}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/CT8793500717}} + +@article{Cao11, + Abstract = { Based on a new coumarin-BODIPY platform, compound 4 was rationally designed and synthesized as a novel ratiometric fluorescent sensor for fluoride anions. The sensor exhibited a large red shift (88 nm) in absorption and a drastic ratiometric fluorescent response (I472/I606 = 17.4) to fluoride anions. Density function theory and time-dependent density function theory calculations were conducted to rationalize the optical response of the sensor. }, + Author = {Cao, Xiaowei and Lin, Weiying and Yu, Quanxing and Wang, Jiaoliang}, + Date-Added = {2013-11-12 07:15:17 +0000}, + Date-Modified = {2013-11-12 07:15:27 +0000}, + Doi = {10.1021/ol202595t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202595t}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {6098-6101}, + Title = {Ratiometric Sensing of Fluoride Anions Based on a BODIPY-Coumarin Platform}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202595t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202595t}} + +@article{Boc13, + Abstract = {A series of novel non-symmetrical coumarin-fused BODIPY dyes were synthesised. Their absorption and emission properties are strongly influenced by substitution in the coumarin moiety. Diethylamino-substituted dyes showed near-IR emission with large Stokes shifts (up to 144 nm) and good fluorescence quantum yields.}, + Author = {Bochkov, Andrei Y. and Akchurin, Igor O. and Dyachenko, Oleg A. and Traven, Valery F.}, + Date-Added = {2013-11-12 06:55:36 +0000}, + Date-Modified = {2013-11-12 06:55:41 +0000}, + Doi = {10.1039/C3CC46498A}, + Journal = {Chem. Commun.}, + Pages = {-}, + Publisher = {The Royal Society of Chemistry}, + Title = {NIR-fluorescent coumarin-fused BODIPY dyes with large Stokes shifts}, + Url = {http://dx.doi.org/10.1039/C3CC46498A}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC46498A}} + +@article{Bar13, + Abstract = { The lowest-energy/longest-wavelength electronic singlet excitation energies of linear cyanine dyes are examined, using time-dependent density functional theory (TDDFT) and selected wave function methods in comparison with literature data. Variations of the bond-length alternation obtained with different optimized structures produce small differences of the excitation energy in the limit of an infinite chain. Hybrid functionals with range-separated exchange are optimally `tuned', which is shown to minimize the delocalization error (DE) in the cyanine Ï€ systems. Much unlike the case of charge-transfer excitations, small DEs are not strongly correlated with better performance. A representative cyanine is analyzed in detail. Compared with accurate benchmark data, TDDFT with `pure' local functionals gives too high singlet excitation energies for all systems, but DFT-based ΔSCF calculations with a local functional severely underestimates the energies. TDDFT strongly overestimates the difference between singlet and triplet excitation energies. An analysis points to systematically much too small magnitudes of integrals from the DFT components of the exchange-correlation response kernel as the likely culprit. The findings support previous suggestions that the differential correlation energy between the ground and excited state is not correctly produced by TDDFT with most functionals. }, + Author = {Moore II, Barry and Autschbach, Jochen}, + Date-Added = {2013-11-06 13:54:23 +0000}, + Date-Modified = {2013-12-06 10:33:34 +0000}, + Doi = {10.1021/ct400649r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400649r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4991-5003}, + Title = {Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400649r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400649r}} + +@article{Gri13, + Author = {Grimme, Stefan}, + Date-Added = {2013-10-31 15:27:11 +0000}, + Date-Modified = {2013-10-31 15:27:29 +0000}, + Doi = {http://dx.doi.org/10.1063/1.4811331}, + Eid = {244104}, + Journal = {J. Chem. Phys.}, + Pages = {244104}, + Title = {A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Volume = {138}, + Year = {2013}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811331}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4811331}} + +@article{Ord13, + Author = {Ordronneau, Lucie and Aubert, Vincent and Guerchais, V{\'e}ronique and Boucekkine, Abdou and Le Bozec, Hubert and Singh, Anu and Ledoux, Isabelle and Jacquemin, Denis}, + Date-Added = {2013-10-31 15:25:13 +0000}, + Date-Modified = {2013-11-12 09:22:21 +0000}, + Doi = {10.1002/chem.201300517}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {coordination chemistry, density functional calulations, diarylethene, nonlinear optics, photochrome}, + Pages = {5845--5849}, + Publisher = {WILEY-VCH Verlag}, + Title = {The First Hexadithienylethene-Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies}, + Url = {http://dx.doi.org/10.1002/chem.201300517}, + Volume = {19}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201300517}} + +@article{Ban13, + Abstract = {The development of functional 1{,}8-naphthalimide derivatives as DNA targeting{,} anticancer and cellular imaging agents is a fast growing area and has resulted in several such derivatives entering into clinical trials. This review gives an overview of the many discoveries and the progression of the use of 1{,}8-naphthalimides as such agents and their applications to date; focusing mainly on mono-{,} bis-naphthalimide based structures{,} and their various derivatives (e.g. amines{,} polyamine conjugates{,} heterocyclic{,} oligonucleotide and peptide based{,} and those based on metal complexes). Their cytotoxicity{,} mode of action and cell-selectivity are discussed and compared. The rich photophysical properties of the naphthalimides (which are highly dependent on the nature and the substitution pattern of the aryl ring) make them prime candidates as probes as the changes in spectroscopic properties such as absorption{,} dichroism{,} and fluorescence can all be used to monitor their binding to biomolecules. This also makes them useful species for monitoring their uptake and location within cells without the use of co-staining. The photochemical properties of the compounds have also been exploited{,} for example{,} for photocleavage of nucleic acids and for the destruction of tumour cells.}, + Author = {Banerjee, Swagata and Veale, Emma B. and Phelan, Caroline M. and Murphy, Samantha A. and Tocci, Gillian M. and Gillespie, Lisa J. and Frimannsson, Daniel O. and Kelly, John M. and Gunnlaugsson, Thorfinnur}, + Date-Added = {2013-10-31 15:11:59 +0000}, + Date-Modified = {2013-10-31 15:12:05 +0000}, + Doi = {10.1039/C2CS35467E}, + Issue = {4}, + Journal = {Chem. Soc. Rev.}, + Pages = {1601-1618}, + Publisher = {The Royal Society of Chemistry}, + Title = {Recent advances in the development of 1{,}8-naphthalimide based DNA targeting binders{,} anticancer and fluorescent cellular imaging agents}, + Url = {http://dx.doi.org/10.1039/C2CS35467E}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CS35467E}} + +@article{Fra13, + Abstract = {Complexation of iminocoumarin derivatives with BF3[middle dot]OEt2 provides novel N[caret]N boron(iii) dyes exhibiting high absorption coefficients and quantum yields as great as 81%. The excellent chemical stability of these dyes enables the grafting of Boranil or Bodipy units to give derivatives in which the Borico subunit can act either as an energy acceptor or as an antenna for a red emitting fluorophore.}, + Author = {Frath, Denis and Poirel, Arnaud and Ulrich, Gilles and De Nicola, Antoinette and Ziessel, Raymond}, + Date-Added = {2013-10-30 19:23:06 +0000}, + Date-Modified = {2013-10-30 19:23:13 +0000}, + Doi = {10.1039/C3CC41555D}, + Issue = {43}, + Journal = {Chem. Commun.}, + Pages = {4908-4910}, + Publisher = {The Royal Society of Chemistry}, + Title = {Fluorescent boron(iii) iminocoumarins (Boricos)}, + Url = {http://dx.doi.org/10.1039/C3CC41555D}, + Volume = {49}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CC41555D}} + +@article{Chi13b, + Abstract = { The simulations of excited-state properties, that is, the 0--0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Time-Dependent Density Functional Theory (TD-DFT) approach. We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response (LR) and the state specific (SS) Polarizable Continuum Model (PCM) methods in both their equilibrium (eq) and nonequilibrium (neq) limits. We show that the combination of the SS-PCM scheme to a functional incorporating a low amount of exact exchange can yield unphysical values for molecules presenting large increase of their dipole moments upon excitation. We therefore apply a functional possessing a large exact exchange ratio to simulate the properties of NBO dyes, including large dyads. }, + Author = {Chibani, Siwar and Charaf-Eddin, Azzam and Le Guennic, Boris and Jacquemin, Denis}, + Date-Added = {2013-10-30 10:20:26 +0000}, + Date-Modified = {2013-12-06 10:33:56 +0000}, + Doi = {10.1021/ct400392r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400392r}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3127-3135}, + Title = {Boranil and Related NBO Dyes: Insights From Theory}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400392r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400392r}} + +@article{Tan13, + Abstract = { A wide variety of cyclic molecular architectures are built of modular subunits and can be formed combinatorially. The mathematics for enumeration of such objects is well-developed yet lacks key features of importance in chemistry, such as specifying (i) the structures of individual members among a set of isomers, (ii) the distribution (i.e., relative amounts) of products, and (iii) the effect of nonequal ratios of reacting monomers on the product distribution. Here, a software program (Cyclaplex) has been developed to determine the number, identity (including isomers), and relative amounts of linear and cyclic architectures from a given number and ratio of reacting monomers. The program includes both mathematical formulas and generative algorithms for enumeration; the latter go beyond the former to provide desired molecular-relevant information and data-mining features. The program is equipped to enumerate four types of architectures: (i) linear architectures with directionality (macroscopic equivalent = electrical extension cords), (ii) linear architectures without directionality (batons), (iii) cyclic architectures with directionality (necklaces), and (iv) cyclic architectures without directionality (bracelets). The program can be applied to cyclic peptides, cycloveratrylenes, cyclens, calixarenes, cyclodextrins, crown ethers, cucurbiturils, annulenes, expanded meso-substituted porphyrin(ogen)s, and diverse supramolecular (e.g., protein) assemblies. The size of accessible architectures encompasses up to 12 modular subunits derived from 12 reacting monomers or larger architectures (e.g. 13--17 subunits) from fewer types of monomers (e.g. 2--4). A particular application concerns understanding the possible heterogeneity of (natural or biohybrid) photosynthetic light-harvesting oligomers (cyclic, linear) formed from distinct peptide subunits. }, + Author = {Taniguchi, Masahiko and Du, Hai and Lindsey, Jonathan S.}, + Date-Added = {2013-10-01 08:22:13 +0000}, + Date-Modified = {2013-10-01 08:22:32 +0000}, + Doi = {10.1021/ci400175f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ci400175f}, + Journal = {J. Chem. Inf. Model.}, + Number = {9}, + Pages = {2203-2216}, + Title = {Enumeration of Virtual Libraries of Combinatorial Modular Macrocyclic (Bracelet, Necklace) Architectures and Their Linear Counterparts}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Volume = {53}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ci400175f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ci400175f}} + +@article{Mut13, + Abstract = { 2-(2′-Hydroxyphenyl)imidazo[1,2-a]pyridine (HPIP, 1) and its derivatives are synthesized, and their fluorescence properties are studied. Although all the compounds show faint dual emission (Φ ≈ 0.01), which is assigned to the normal and excited-state intramolecular proton transfer (ESIPT) fluorescence in a fluid solution, they generally display efficient ESIPT fluorescence (Φ up to 0.6) in a polymer matrix. The introduction of electron-donating and electron-withdrawing groups into the phenyl ring causes blue and red shifts of the ESIPT fluorescence emission band, respectively. On the other hand, the introduction of such groups into the imidazopyridine part results in fluorescence shifts in the opposite directions. The results of ab initio quantum chemical calculations of the intramolecular proton-transferred (IPT) state are well in line with the ESIPT fluorescence energies. The plots of the calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels against the Hammett substituent constants (σ) show good linearity with different slopes, which can rationalize the effect of the substituent and its position on the IPT state. Therefore, we have developed a series of HPIPs as new ESIPT fluorescent compounds and demonstrate that ESIPT fluorescence properties would be rationally tuned using quantum chemical methods. }, + Author = {Mutai, Toshiki and Sawatani, Hirotaka and Shida, Toshihide and Shono, Hideaki and Araki, Koji}, + Date-Added = {2013-09-23 14:29:20 +0000}, + Date-Modified = {2013-09-23 14:29:28 +0000}, + Doi = {10.1021/jo302711t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo302711t}, + Journal = {J. Org. Chem.}, + Number = {6}, + Pages = {2482-2489}, + Title = {Tuning of Excited-State Intramolecular Proton Transfer (ESIPT) Fluorescence of Imidazo[1,2-a]pyridine in Rigid Matrices by Substitution Effect}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Volume = {78}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo302711t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo302711t}} + +@article{Roo14, + Abstract = {Abstract The intramolecular proton transfer reactions in 2-(2'-hydroxyphenyl)benzoxazole + (HBO) and its naphthalene-fused analogues, (HNB1-3) in both \{S0\} + and \{S1\} states at the PBE1PBE/6-311++G(2d,2p) level of theory + in the gas phase and water have been investigated to find the effects + of extension of aromaticity on the intramolecular proton transfer + and photophysical properties. The results show that the ground state + intramolecular proton transfer (GSIPT) in the studied species is + impossible. Excited states potential energy surface calculations + support the existence of \{ESIPT\} process. Structural parameters, + relative energy of isomers, H-bonding energy, adsorption and emission + bands, vertical excitation and emission energies, oscillator strength, + fluorescence rate constant, dipole moment, atomic charges and electron + density at critical points were calculated. Orbital analysis shows + that vertical \{S0\} → \{S1\} transition in the studied molecules + corresponds essentially to the excitation from \{HOMO\} (Ï€) to \{LUMO\} + (π∗). The potential of \{HNB2\} molecule as an emissive and electron + transport material in designing improved organic white light emitting + diodes is predicted in this work. Our calculations are also supported + by the experimental observations. }, + Author = {Hossein Roohi and Fahimeh Hejazi and Nafiseh Mohtamedifar and Mahjobeh Jahantab}, + Date-Added = {2013-09-23 13:50:59 +0000}, + Date-Modified = {2013-10-01 17:34:56 +0000}, + Doi = {http://dx.doi.org/10.1016/j.saa.2013.08.068}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Pages = {228--238}, + Title = {Excited state intramolecular proton transfer (ESIPT) in 2-(2'-hydroxyphenyl)benzoxazole and its naphthalene-fused analogues: A TD-DFT quantum chemical study}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Volume = {118}, + Year = {2013}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142513009426}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.saa.2013.08.068}} + +@article{Tsa10, + Abstract = { In this study, we used TD-PBE0 calculations to investigate the first + singlet excited state (S1) behavior of 2-(2′-hydroxyphenyl)benzimidazole + (HBI) and its amino derivatives. We employed the potential energy + surfaces (PESs) at the S1 state covering the normal syn, tautomeric + (S1--Tsyn), and intramolecular charge-transfer (S1--TICT) states + in ethanol and cyclohexane to investigate the reaction mechanisms, + including excited-state intramolecular proton transfer (ESIPT) and + intramolecular charge-transfer (ICT) processes. Two new S1--TICT + states, stable in ethanol and cyclohexane, were found for HBI and + its amino derivatives; they are twisted and pyramidalized. The flat + PES of the ICT process makes the S1--TICT states accessible. The + S1--TICT state is effective for radiationless relaxation, which + is responsible for quenching the fluorescence of the S1--Tsyn state. + In contrast to the situation encountered conventionally, the S1--TICT + state does not possess a critically larger dipole moment than its + precursor, S1--Tsyn state; hence, it is not particularly stable + in polar solvents. On the basis of the detailed PESs, we rationalize + various experimental observations complementing previous studies + and provide insight to understand the excited-state reaction mechanisms + of HBI and its amino derivatives. }, + Author = {Tsai, Hui-Hsu Gavin and Sun, Hui-Lun Sara and Tan, Chun-Jui}, + Date-Added = {2013-09-23 13:47:45 +0000}, + Date-Modified = {2013-09-23 13:47:50 +0000}, + Doi = {10.1021/jp100022y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp100022y}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 20184331}, + Number = {12}, + Pages = {4065-4079}, + Title = {TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2-Hydroxyphenyl)benzimidazole and its Amino Derivatives}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100022y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100022y}} + +@article{Rio95, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:15 +0000}, + Doi = {10.1021/j100033a014}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100033a014}, + Journal = {J. Phys. Chem.}, + Number = {33}, + Pages = {12456-12460}, + Title = {Ab Initio Study of Ground and Excited State Proton Transfer in 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Volume = {99}, + Year = {1995}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100033a014}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100033a014}} + +@article{Rio98, + Author = {Rios, M. A. and Rios, M. C.}, + Date-Added = {2013-09-23 13:47:06 +0000}, + Date-Modified = {2013-09-23 13:47:11 +0000}, + Doi = {10.1021/jp971949j}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp971949j}, + Journal = {J. Phys. Chem. A}, + Number = {9}, + Pages = {1560-1567}, + Title = {Ab Initio Study of the Hydrogen Bond and Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole and 2-(2'-Hydroxyphenyl)bezimidazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Volume = {102}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp971949j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp971949j}} + +@article{Fer99, + Abstract = {It is common practice in Computational Chemistry to model the behaviour + of bulky compounds from simplified structures. This procedure enables + the use of higher computational levels, with generally improved results. + The most crucial problem in this methodology is choosing how simple + the structures in question should be, in fact, oversimplification + in this context can lead to a highly different behaviour relative + to the starting one. In order to check how valid this approach is, + in this work we modelled intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole + in its ground and first excited singlet states from structures simplified + to a variable extent. Ab initio calculations at the HF/3-21G level + in the ground state and the CIS/3-21G level in the excited state + included geometric optimization of potential tautomers and the intervening + transition states. The results obtained reveal that the structure + of the original compound must be simplified carefully if spurious + conclusions are to be avoided. }, + Author = {Fernandez-Ramos, A. and Rodriguez-Otero, J. and Rios, M. A. and Soto, J.}, + Date-Added = {2013-09-23 13:44:12 +0000}, + Date-Modified = {2015-12-04 13:29:18 +0000}, + Doi = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct.}, + Keywords = {Proton transfer}, + Number = {2--3}, + Pages = {255--262}, + Title = {Intramolecular proton transfer in 2-(2'-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Volume = {489}, + Year = {1999}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128099000627}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0166-1280(99)00062-7}} + +@article{deV03, + Abstract = { The involvement of skeletal deformations in the ultrafast excited-state + proton transfer of 2-(2`-hydroxyphenyl)benzothiazole (HBT) and + the identification of the vibrational modes active in the process + are reported. A multidimensional ab initio calculation of ground + and excited states at the HF/DFT and CIS/TDDFT level renders the + relevant portions of the potential energy surfaces around the minimum-energy + path connecting the enol and keto configuration. The frequencies + and potential energy distributions of the normal modes and the corresponding + deformations of the molecule are calculated for all minimum-energy + geometries. Along the minimum-energy path, the nuclear deformation + is projected onto the relevant normal modes. This normal-mode analysis + shows that mainly five low-frequency in-plane vibrations are associated + with the electronic rearrangement and the transfer of the proton. + The theoretical findings are in quantitative agreement with the experimental + study presented in the accompanying paper. }, + Author = {de Vivie-Riedle, Regina and De Waele, Vincent and Kurtz, Lukas and Riedle, Eberhard}, + Date-Added = {2013-09-23 13:42:25 +0000}, + Date-Modified = {2013-09-23 13:42:30 +0000}, + Doi = {10.1021/jp035204r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp035204r}, + Journal = {J. Phys. Chem. A}, + Number = {49}, + Pages = {10591-10599}, + Title = {Ultrafast Excited-State Proton Transfer of 2-(2'-Hydroxyphenyl)benzothiazole: Theoretical Analysis of the Skeletal Deformations and the Active Vibrational Modes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Volume = {107}, + Year = {2003}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp035204r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp035204r}} + +@article{Das94, + Author = {Das, Kaustuv and Sarkar, Nilmoni and Ghosh, Ajit Kumar and Majumdar, Devashis and Nath, Deb Narayan and Bhattacharyya, Kankan}, + Date-Added = {2013-09-23 13:41:39 +0000}, + Date-Modified = {2013-09-23 13:41:39 +0000}, + Doi = {10.1021/j100088a006}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100088a006}, + Journal = {J. Phys. Chem.}, + Number = {37}, + Pages = {9126-9132}, + Title = {Excited-State Intramolecular Proton Transfer in 2-(2-Hydroxyphenyl)benzimidazole and -benzoxazole: Effect of Rotamerism and Hydrogen Bonding}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Volume = {98}, + Year = {1994}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100088a006}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100088a006}} + +@article{Lav93, + Author = {Lavtchieva, L. and Enchev, V. and Smedarchina, Z.}, + Date-Added = {2013-09-23 13:41:20 +0000}, + Date-Modified = {2013-09-23 13:41:26 +0000}, + Doi = {10.1021/j100104a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100104a009}, + Journal = {J. Phys. Chem.}, + Number = {2}, + Pages = {306-310}, + Title = {Golden rule study of excited-state proton transfer in 2-(2-hydroxyphenyl)benzoxazole and 2-(2-hydroxy-4-methylphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Volume = {97}, + Year = {1993}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100104a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100104a009}} + +@article{Zha12d, + Abstract = {In this perspective we introduce the basic photophysics of the excited-state + intramolecular proton transfer (ESIPT) chromophores{,} then the state-of-the-art + development of the ESIPT chromophores and their applications in chemosensors{,} + biological imaging and white-light emitting materials are summarized. + Most of the applications of the ESIPT chromophores are based on the + photophysics properties{,} such as design of fluorescent chemosensors + by perturbation of the ESIPT process upon interaction with the analytes{,} + their use as biological fluorescent tags to study DNA-protein interaction + by probing the variation of the hydration{,} or design of white-light + emitting materials by employing the large Stokes shift of the ESIPT + chromophores (to inhibit the Foster energy transfer of the components). + The photophysical mechanism of these applications is discussed. Furthermore{,} + a new research topic concerning the ESIPT chromophores is proposed + based on our group{'}s results{,} that is{,} to develop organic triplet + sensitizers with ESIPT chromophores.}, + Author = {Zhao, Jianzhang and Ji, Shaomin and Chen, Yinghui and Guo, Huimin and Yang, Pei}, + Date-Added = {2013-09-23 13:40:06 +0000}, + Date-Modified = {2013-09-23 13:40:15 +0000}, + Doi = {10.1039/C2CP23144A}, + Issue = {25}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {8803-8817}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials}, + Url = {http://dx.doi.org/10.1039/C2CP23144A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23144A}} + +@article{Hel70, + Author = {Heller, Adam and Williams, David L.}, + Date-Added = {2013-09-23 13:39:41 +0000}, + Date-Modified = {2013-09-23 13:39:45 +0000}, + Doi = {10.1021/j100720a003}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100720a003}, + Journal = {J. Phys. Chem.}, + Number = {26}, + Pages = {4473-4480}, + Title = {Intramolecular proton transfer reactions in excited fluorescent compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Volume = {74}, + Year = {1970}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100720a003}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100720a003}} + +@article{Abo12, + Abstract = { The solvent-dependent ground-state conformational equilibrium and + excited-state dynamics of 2-(2`-hydroxyphenyl)benzoxazole have + been characterized in several solvents on the femtosecond to nanosecond + time scales. The only observable ground-state tautomer is the enol, + which exists in equilibrium between the syn- and anti-rotational + isomers. In the anti-enol isomer, the phenyl hydroxyl group appears + to not interact strongly with solvent but rather forms a strong intramolecular + hydrogen bond with the benzoxazole oxygen atom. In the syn-enol isomer, + the phenyl hydroxyl proton may interact with solvent or form an internal + hydrogen bond with the benzoxazole nitrogen atom. Upon excitation, + the proton is transferred from the oxygen atom to the nitrogen atom + of the internally hydrogen bonded syn-enol isomer in 170 fs, regardless + of the solvent. The lifetime of the resulting excited keto tautomer + is solvent dependent and on the order of picoseconds. In addition + to these dynamics, several additional dynamic processes are detected + which may correspond to relaxation of a distorted excited keto tautomer. + }, + Author = {Abou-Zied, Osama K. and Jimenez, Ralph and Thompson, Elizabeth H. Z. and Millar, David P. and Romesberg, Floyd E.}, + Date-Added = {2013-09-23 13:39:13 +0000}, + Date-Modified = {2013-09-23 13:39:18 +0000}, + Doi = {10.1021/jp013915o}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp013915o}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3665-3672}, + Title = {Solvent-Dependent Photoinduced Tautomerization of 2-(2'-Hydroxyphenyl)benzoxazole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Volume = {106}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp013915o}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp013915o}} + +@article{Che12b, + Abstract = {2-(2′,6′-Dihydroxyphenyl)benzoxazole (DHBO) has been synthesized + by using palladium-catalyzed oxidative cyclization. The compound + utilizes both O--H···N and O--H···O bonds to ensure a coplanar + structure between the benzoxazole and phenol fragments. Optical comparison + with the parent compound 2-(2′-hydroxyphenyl)benzoxazole (HBO) + reveals that the dual hydrogen bonding in \{DHBO\} plays an essential + role in raising the desirable keto emission for \{ESIPT\} and tuning + the polarity sensitivity toward the molecular environment. \{DHBO\} + also exhibits a higher quantum yield (Ï•fl = 0.108 in methanol) + than \{HBO\} (Ï•fl = 0.0025) in the same solvent. }, + Author = {Wei-Hua Chen and Yi Pang}, + Date-Added = {2013-09-23 13:38:35 +0000}, + Date-Modified = {2013-10-01 17:35:16 +0000}, + Doi = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {2-(2′,6′-Dihydroxyphenyl)benzoxazole}, + Number = {14}, + Pages = {1914--1918}, + Title = {Excited-state intramolecular proton transfer in 2-(2',6'-dihydroxyphenyl)benzoxazole: effect of dual hydrogen bonding on the optical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910002364}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.02.043}} + +@article{Cha13, + Abstract = { The band shapes corresponding to both the absorption and emission spectra of a set of 20 representative conjugated molecules, including recently synthesized structures, have been simulated with a Time-Dependent Density Functional Theory model including diffuse atomic orbitals and accounting for bulk solvent effects. Six hybrid functionals, including two range-separated hybrids (B3LYP, PBE0, M06, M06-2X, CAM-B3LYP, and LC-PBE) have been assessed in light of the experimental band shapes obtained for these conjugated compounds. Basis set and integration grid effects have also been evaluated. It turned out that all tested functionals but LC-PBE reproduce the main experimental features for both absorption and fluorescence, though the average errors are significantly larger for the latter phenomena. No single functional stands out as the most accurate for all aspects, but B3LYP yields the smallest mean absolute deviation. On the other hand, M06-2X could be a valuable compromise for excited-states as it reproduces the 0--0 energies and also gives reasonable band shapes. The typical mean absolute deviations between the relative positions of the experimental and theoretical peaks in the vibrationally resolved spectra are ca. 100 cm--1 for absorption and 250 cm--1 for emission. In the same time, the relative intensities of the different maxima are reproduced by TD-DFT with a ca. 10--15% accuracy. }, + Author = {Charaf-Eddin, Azzam and Planchat, Aur{\'e}lien and Mennucci, Benedetta and Adamo, Carlo and Jacquemin, Denis}, + Date-Added = {2013-09-12 11:34:25 +0000}, + Date-Modified = {2013-12-06 10:34:58 +0000}, + Doi = {10.1021/ct4000795}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct4000795}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2749-2760}, + Title = {Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct4000795}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct4000795}} + +@article{Irg08, + Author = {Irgibaeva, I. S. and Birilzhaniva, D. A. and Barashkov, N. N.}, + Date-Added = {2013-09-05 07:58:29 +0000}, + Date-Modified = {2013-09-05 07:59:41 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2700--2710}, + Title = {Research of Electronic Absorption Spectra of Benzazols Derivatives by Ab Initio Calculations}, + Volume = {108}, + Year = {2008}} + +@article{Shi13, + Author = {Shigemitsu, Y. and Mutai, T. and Houjou, H. and Araki, K.}, + Date-Added = {2013-09-05 07:51:53 +0000}, + Date-Modified = {2013-09-05 07:51:53 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {12041--12048}, + Title = {Excited-State Intramolecular Proton Transfer (ESIPT) Emission of Hydroxyphenylimidazopyridine: Computational Study on Enhanced and Polymorph-Dependent Luminescence in the Solid State}, + Volume = {116}, + Year = {2013}} + +@misc{EPSIT-1, + Date-Added = {2013-09-04 22:03:15 +0000}, + Date-Modified = {2013-09-24 11:27:24 +0000}, + Note = {Note that rotamers (with an O-H$\cdots$O hydrogen bonds) have been considered in a previous study on simpler HBO structures, \cite{Sye13} and have been shown to be irrealistic for both $S_0$ and $S_1$.}} + +@misc{EPSIT-2, + Date-Added = {2013-09-04 21:59:03 +0000}, + Date-Modified = {2013-09-24 11:27:44 +0000}, + Note = {The transition states present imaginary frequencies of -842 cm$^{-1}$ (-1201 cm$^{-1}$) and -816 cm$^{-1}$ (-1256 cm$^{-1}$) for {\bfseries 1} and {\bfseries 2} in the $S_0$ ($S_1$), respectively.}} + +@article{Sye13, + Author = {Syetov, Y.}, + Date-Added = {2013-09-04 21:57:15 +0000}, + Date-Modified = {2013-09-04 21:57:15 +0000}, + Doi = {10.1007/s10895-013-1196-8}, + Issn = {1053-0509}, + Journal = {J. Fluoresc.}, + Keywords = {Density functional theory; Excited state proton transfer; Benzoxazole derivatives; Fluorescence; Absorption; Radiationless transitions}, + Language = {English}, + Number = {4}, + Pages = {689-696}, + Publisher = {Springer US}, + Title = {TDDFT Calculations of Electronic Spectra of Benzoxazoles Undergoing Excited State Proton Transfer}, + Url = {http://dx.doi.org/10.1007/s10895-013-1196-8}, + Volume = {23}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10895-013-1196-8}} + +@article{Mas13c, + Abstract = {This article describes the multistep synthesis and photophysical properties of three highly fluorescent dyes based on the 2-(2′-hydroxyphenyl)benzoxazole (HBO) scaffold and their resulting chelation to a BF2 fragment. These dyes possess functionalization at the 3,5-positions of the phenol ring with an ethynyl-extended fragment bearing TMS, p-tBuC6H4, or p-NnBu2C6H4 groups. All of the new compounds were characterized by NMR spectroscopy, mass spectrometry, and elemental analysis. The optical properties of the HBO dyes reveal the presence of enol and keto bands as a result of a strong excited-state intramolecular proton transfer (ESIPT). This ESIPT process is highly dependent on the nature of the electronic substituents and the polarity of the solvent. Upon coordination to a BF2 fragment, typical singlet emission is observed with λem ranging from 439 to 553 nm and quantum yields from 0.03 to 0.36. If aromatic amines are involved, strong aggregates are observed that could be dissociated upon protonation of the lone electron pair.}, + Author = {Massue, Julien and Ulrich, Gilles and Ziessel, Raymond}, + Date-Added = {2013-09-04 21:44:16 +0000}, + Date-Modified = {2013-09-04 21:44:34 +0000}, + Doi = {10.1002/ejoc.201300616}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Heterocycles, Borates, Dyes/pigments, Fluorescence, Proton transfer}, + Number = {25}, + Pages = {5701--5709}, + Publisher = {WILEY-VCH Verlag}, + Title = {Effect of 3,5-Disubstitution on the Optical Properties of Luminescent 2-(2′-Hydroxyphenyl)benzoxazoles and Their Borate Complexes}, + Url = {http://dx.doi.org/10.1002/ejoc.201300616}, + Volume = {2013}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201300616}} + +@article{Mur12, + Author = {Muranaka, A. and Ohira, S. and Hashizume, D. and Koshino, H. and Fyotani, F. and Hirayama, M. and Uchiyama, S.}, + Date-Added = {2013-09-04 21:37:15 +0000}, + Date-Modified = {2013-09-04 21:38:41 +0000}, + Journal = {J. Am. Chem. Soc.}, + Pages = {190--193}, + Volume = {134}, + Year = {2012}} + +@article{Che13, + Author = {Chen, Z. and Giorgi, M. and Jacquemin, D. and Elhabiri, M. and Siri, O.}, + Date-Added = {2013-09-04 21:34:44 +0000}, + Date-Modified = {2013-09-04 21:36:15 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {6250--6254}, + Title = {Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light}, + Volume = {52}, + Year = {2013}} + +@article{Guo12b, + Author = {Guo, X. and Cao, Z.}, + Date-Added = {2013-07-02 10:53:41 +0000}, + Date-Modified = {2013-07-02 10:54:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224313}, + Title = {Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study}, + Volume = {137}, + Year = {2012}} + +@article{Gom09, + Author = {Gomez-Jimenez, M. D. and Pou-Amerigo, R. and Orti, E.}, + Date-Added = {2013-07-02 10:52:09 +0000}, + Date-Modified = {2013-07-02 10:52:49 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {A theoretical study of the low-lying excited states of thieno†3,4-b‡pyrazine}, + Volume = {131}, + Year = {2009}} + +@article{Wan11, + Author = {Wang, Y. and Peng, Q. and Hou, Q. and Zhao, K. and Liang, Y. and Li, B.}, + Date-Added = {2013-07-02 10:45:43 +0000}, + Date-Modified = {2013-07-02 10:46:31 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {257--270}, + Title = {Tuning the electronic structures and optical properties of fluorene-based donor--acceptor copolymers by changing the acceptors: a theoretical study}, + Volume = {129}, + Year = {2011}} + +@article{Zho10c, + Abstract = { Two kinds of thieno[3,4-b]pyrazine-based monomers, 2,3-dimethyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine and 2,3-diphenyl-5,7-di(2-bromothien-5-yl)-thieno[3,4-b]pyrazine, were synthesized via an improved synthetic route. These two monomers and 4,7-di(2-bromothien-5-yl)-2,1,3-benzothiadiazole were copolymerized with three donor segments (fluorene, carbazole, and indolocarbazole) separately by a Suzuki cross-coupling reaction to give six types of 5,7-dithien-2-yl-thieno[3,4-b]pyrazine (DTTP)-based donor--acceptor (D--A) copolymers (TP1-6) and three types of 5,7-dithien-2-yl-2,1,3-benzothiadiazole (DTBT)-based D--A copolymers (PF-DTBT, PC-DTBT, and PIC-DTBT). The optical properties, electrochemical behavior, and energy levels of these nine copolymers were investigated. The photovoltaic performance of the copolymers was compared and discussed considering their energy levels. }, + Author = {Zhou, Erjun and Cong, Junzi and Yamakawa, Shimpei and Wei, Qingshuo and Nakamura, Motoshi and Tajima, Keisuke and Yang, Chunhe and Hashimoto, Kazuhito}, + Date-Added = {2013-07-02 09:28:09 +0000}, + Date-Modified = {2013-07-02 09:28:19 +0000}, + Doi = {10.1021/ma100039q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma100039q}, + Journal = {Macromolecules}, + Number = {6}, + Pages = {2873-2879}, + Title = {Synthesis of Thieno[3,4-b]pyrazine-Based and 2,1,3-Benzothiadiazole-Based Donor--Acceptor Copolymers and their Application in Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Volume = {43}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma100039q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma100039q}} + +@article{Qin12, + Abstract = {Alternating low bandgap Ï€-conjugated polymers consisting of 5,7-dithien-2-yl-thieno[3-4-b]pyrazine and phenylene linked directly (PP-DTTP) and by ethynylene linkages (PPE-DTTP) have been prepared in high yields by Suzuki coupling polymerization and Sonogashira condensation, respectively. Thin films of PPE-DTTP and PP-DTTP exhibit an optical bandgap of 1.55 and 1.36 eV, respectively, and the devices provide estimated power conversion efficiencies (PCE) of 0.82% and 0.30%, respectively, in bulk heterojunction solar cells with [6,6]-phenyl \{C61\} butyric acid methyl ester (PCBM) as the acceptor. Preliminary optimizations of the devices based on PPE-DTTP gave 1.20% PCE, which ranks in one of the best \{PCEs\} of thieno[3-4-b]pyrazines based solar cells. After the introduction of ethynylene linkages in PPE-DTTP, a higher open circuit voltage and a higher short circuit current were obtained with no loss of the fill factor though PPE-DTTP has a higher bandgap, therefore PPE-DTTP shows better performance, which was contributed by the more efficient intramolecular electron transport in PPE-DTTP demonstrated by the hole mobility results and quantum chemistry calculations. }, + Author = {Hongmei Qin and Lisheng Li and Yang Li and Xiaobin Peng and Junbiao Peng and Yong Cao and Nurulla Ismayil and Wei Shi}, + Date-Added = {2013-07-02 09:23:43 +0000}, + Date-Modified = {2013-07-02 09:23:53 +0000}, + Doi = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}, + Issn = {0014-3057}, + Journal = {Eur. Polymer J.}, + Keywords = {Ethynylene linkages}, + Number = {12}, + Pages = {2076 - 2084}, + Title = {Enhancing the performance of a thieno[3-4-b]pyrazine based polymer solar cell by introducing ethynylene linkages}, + Url = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Volume = {48}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0014305712002807}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.eurpolymj.2012.09.001}} + +@article{Kit94, + Abstract = {New narrow bandgap polymers with bandgaps of 1.0-1.5 eV have been synthesized from the title monomers.}, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 09:19:15 +0000}, + Date-Modified = {2013-07-02 09:19:20 +0000}, + Doi = {10.1039/C39940001585}, + Issue = {13}, + Journal = {J. Chem. Soc.{,} Chem. Commun.}, + Pages = {1585-1586}, + Publisher = {The Royal Society of Chemistry}, + Title = {Synthesis of new narrow bandgap polymers based on 5{,}7-di(2-thienyl)thieno[3{,}4-b]pyrazine and its derivatives}, + Url = {http://dx.doi.org/10.1039/C39940001585}, + Volume = {0}, + Year = {1994}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C39940001585}} + +@article{Ras04, + Abstract = {In order to better understand the optical properties of polythieno[3,4-b]pyrazine materials, the photophysical characteristics of a series of monomeric 2,3-difunctionalized thieno[3,4-b]pyrazines (where R=H, CH3, C6H13, C8H17, C10H21, C12H25, and Ph) have been studied. Characterization of the room temperature UV--vis and fluorescence spectra, including solvent and pH dependence, are presented and compared to the related species isothianaphthene and quinoxaline. }, + Author = {Seth C Rasmussen and Daniel J Sattler and Kari A Mitchell and John Maxwell}, + Date-Added = {2013-07-02 09:18:35 +0000}, + Date-Modified = {2013-07-02 09:18:44 +0000}, + Doi = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}, + Issn = {0022-2313}, + Journal = {J. Lumin.}, + Keywords = {Quantum efficiency}, + Number = {2}, + Pages = {111 - 119}, + Title = {Photophysical characterization of 2,3-difunctionalized thieno[3,4-b]pyrazines}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Volume = {109}, + Year = {2004}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022231304001012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.jlumin.2004.01.088}} + +@article{Rui04, + Abstract = { In this paper we analyze, with the help of density-functional theory calculations, the relationship between the molecular structure and the optical and vibrational properties of two narrow band gap Ï€-conjugated co-oligomers containing an alternating sequence of aromatic donor and o-quinoid acceptor units. The optimized molecular geometries of these co-oligomers reveal that short inter-ring S···N contacts occur in their minimum-energy structure between the two types of constituiting units and that the resulting rigid coplanar arrangement of the rings enhances the degree of Ï€ conjugation and lowers the band gap. }, + Author = {Ruiz Delgado, Mari Carmen and Hern{\'a}ndez, V{\'\i}ctor and L{\'o}pez Navarrete, Juan T. and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:30:38 +0000}, + Date-Modified = {2013-07-02 07:30:50 +0000}, + Doi = {10.1021/jp0312262}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0312262}, + Journal = {J. Phys. Chem. B}, + Number = {8}, + Pages = {2516-2526}, + Title = {Combined Spectroscopic and Theoretical Study of Narrow Band Gap Heterocyclic Co-oligomers Containing Alternating Aromatic Donor and o-Quinoid Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Volume = {108}, + Year = {2004}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0312262}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0312262}} + +@article{Pet08, + Abstract = { Thermocleavable esters of low band gap monomers and polymers based on diphenyldithienylthienopyrazine were prepared by incorporating carboxylic acid functionalities into the system. A series of different ester groups were prepared and the temperature of elimination of the ester group was studied. The lowest temperatures of elimination obtained were in the range 220--240 $\,^{\circ}$C for tertiary esters giving the free acid. The highest temperatures of elimination were found for primary esters that also lead to decomposition of the molecule. Only the tertiary esters offer a good degree of control over the chemistry in the thermocleaved product. The photovoltaic performance of the polymers prepared was tested under simulated sunlight (1000 W m--2, AM1.5G, 72 $\,^{\circ}$C) and the best power conversion efficiency that could be reached for devices with an active area of 3 cm2 was up to 0.4% in an ITO/PEDOT/polymer--PCBM/aluminum device geometry. The best performing polymer material was subjected to lifetime studies in four different atmospheres (dry nitrogen, dry oxygen, humid nitrogen and the ambient atmosphere). The best stability was observed in nitrogen while the devices showed nearly the same degree of stability in dry oxygen. In both the ambient atmosphere and the humid nitrogen atmospheres the devices degraded quickly. Finally the stability was compared with two other polymer systems that are known to give stable devices, poly(3-hexylthiophene) (P3HT) and native polythiophene (PT) obtained from the thermocleavable poly(3-(2-methylhexyloxycarbonyl)dithiophene) (P3MHOCT). The performance of the materials reported here was inferior to the performance of P3HT and PT in terms of power conversion efficiency (PCE). The photovoltaic parameters as studied under continuous illumination were however much more stable than those of the reference compounds. }, + Author = {Petersen, Martin H. and Gevorgyan, Suren A. and Krebs, Frederik C.}, + Date-Added = {2013-07-02 07:30:22 +0000}, + Date-Modified = {2013-07-02 07:30:27 +0000}, + Doi = {10.1021/ma801932a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma801932a}, + Journal = {Macromolecules}, + Number = {23}, + Pages = {8986-8994}, + Title = {Thermocleavable Low Band Gap Polymers and Solar Cells Therefrom with Remarkable Stability toward Oxygen}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma801932a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma801932a}} + +@article{Kit96, + Abstract = { A series of novel monomers and polymers containing aromatic-donor and o-quinoid-acceptor units was prepared, and the relationship between their spectral and electrochemical properties and their structures was investigated. X-ray structure analyses of the monomers possessing thiophene units revealed coplanar conformations, whereas calculations of the monomers containing N-methylpyrrole showed torsional conformations. Cyclic voltammetry showed amphoteric properties for all the monomers and p- and n-doping processes for most of the polymers. The reduction potentials were primarily dependent on the electron-accepting character of the o-quinoid-acceptor units. The electrochemical behavior of the polymers was characterized by cyclic voltammetry and suggested narrow-bandgap systems. The bandgaps determined from optical absorption spectra range from 0.5 to 1.4 eV. The polymer composed of thiophenes and benzo[1,2-c;3,4-c`]bis[1,2,5]thiadiazole exhibited the narrowest bandgap. }, + Author = {Kitamura, Chitoshi and Tanaka, Shoji and Yamashita, Yoshiro}, + Date-Added = {2013-07-02 07:25:59 +0000}, + Date-Modified = {2013-07-02 07:26:04 +0000}, + Doi = {10.1021/cm950467m}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm950467m}, + Journal = {Chemistry of Materials}, + Number = {2}, + Pages = {570-578}, + Title = {Design of Narrow-Bandgap Polymers. Syntheses and Properties of Monomers and Polymers Containing Aromatic-Donor and o-Quinoid-Acceptor Units}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Volume = {8}, + Year = {1996}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm950467m}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm950467m}} + +@article{Pet07b, + Abstract = {The chemistry of the thienopyrazines has been explored with the aim of producing new low band gap polymers. 5,7-Di-(thiophen-2-yl)-thieno[3,4-b]pyrazines substituted in the pyrazine ring with alkyl groups, aryl groups and fused aromatic rings have been prepared and characterized. The electronic spectra show a great variation in the longest wavelength absorption band as a consequence of this substitution. A special case is the 11-thia-9,13-diaza-cyclopenta[b]triphenylene prepared by condensation of 3′,4′-diamino-[2,2′,5′,2″]terthiophene with phenanthrene-9,10-quinone. Alkyl substitution of the most promising monomers were carried out using the Kumada coupling and these were copolymerized with either 2,5-bis(trimethylstannyl)thiophene or 3-(3,7,11-trimethyl-dodecyl)-2,5-bis-trimethylstannyl-thiophene to form six new low band gap polymers: RISO-GREEN 1--3 and RISO-BROWN 1--3. The band gaps of these polymers were estimated from the UV--visible absorption spectra and found to be ca. 1.3 eV. Preliminary results from photovoltaic device fabrication with mixtures of the six polymers with either [60]PCBM or [70]PCBM gave modest efficiencies of max 0.2% with open circuit voltages Voc of 0.3 V and short circuit currents Jsc (1000 Wm--2 AM1.5) in the range of 2 mA cm--2. }, + Author = {Martin H. Petersen and Ole Hagemann and Kim T. Nielsen and Mikkel J{\o}rgensen and Frederik C. Krebs}, + Date-Added = {2013-07-02 06:48:34 +0000}, + Date-Modified = {2013-07-02 06:49:03 +0000}, + Doi = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}, + Issn = {0927-0248}, + Journal = {Sol. Energy Mater. Sol. Cells}, + Keywords = {Organic photovoltaics}, + Note = {Low Band Gap Polymer Materials for Organic Solar Cells}, + Number = {11}, + Pages = {996 - 1009}, + Title = {Low band gap poly-thienopyrazines for solar cells---Introducing the 11-thia-9,13-diaza-cyclopenta[b]triphenylenes}, + Url = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Volume = {91}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S092702480700092X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.solmat.2007.02.022}} + +@article{Cor12, + Abstract = {Density functional and time-dependent density functional calculations using the B3LYP method combined with the 6-31G(d) and 6-311++G(d,p) basis sets are performed on symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings. Calculations consider both the neutral and the oxidized states of each dendrimer. The results are used to examine the molecular geometry, the ionization potential, the lowest Ï€--Ï€* transition energy, and the shape of the frontier orbitals. The molecular and electronic properties of these systems depend not only on the number of thiophene rings, as typically occurs for linear oligothiophenes, but also on their symmetric/unsymmetric molecular architecture. Two mathematical models developed to predict the lowest Ï€--Ï€* transition energy of all-thiophene dendrimers that are inaccessible to quantum mechanical calculations are tested on a dendrimer with 90 thiophene rings.}, + Author = {C{\'o}rdova-Mateo , Esther and Rodr{\'\i}guez-Ropero, Francisco and Bertran, Oscar and Alem{\'a}n , Carlos}, + Date-Added = {2013-07-02 06:10:24 +0000}, + Date-Modified = {2013-07-02 06:10:30 +0000}, + Doi = {10.1002/cphc.201100780}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {dendrimers, density functional calculations, electronic structure, oxidation, sulfur heterocycles}, + Number = {5}, + Pages = {1354--1362}, + Publisher = {WILEY-VCH Verlag}, + Title = {Properties of Oligothiophene Dendrimers as a Function of Molecular Architecture and Generation Number}, + Url = {http://dx.doi.org/10.1002/cphc.201100780}, + Volume = {13}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100780}} + +@article{Tor12, + Abstract = {The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing polarity. Furthermore{,} their aggregate formation was studied over a wide range of temperatures using a replica exchange molecular dynamics simulation providing simulation data representative of the equilibrium behaviour of their aggregates. Results show a clear tendency of PEOPT to keep a syn-gauche conformation between continuous backbone thiophene rings favouring a bent chain structure in solvent. After studying their aggregation behaviour in acetonitrile{,} a strong tendency to pack stabilizing structures that reinforce the chirality of the polymer{,} in concordance with experimental data{,} was found. Two different aggregated structures were observed depending on oligomer length{,} a self-assembled helical aggregate based on stacked octamers and a bent double helix aggregate in large oligomers.}, + Author = {Torras, Juan and Sanchez-Navas, Cristina and Bertran, Oscar and Aleman, Carlos}, + Date-Added = {2013-07-02 06:09:58 +0000}, + Date-Modified = {2013-07-02 06:10:04 +0000}, + Doi = {10.1039/C2CP23122K}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1881-1891}, + Publisher = {The Royal Society of Chemistry}, + Title = {On the modeling of aggregates of an optically active regioregular polythiophene}, + Url = {http://dx.doi.org/10.1039/C2CP23122K}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23122K}} + +@article{Ken02, + Abstract = { A general synthetic route has been developed for the efficient preparation of 2,3-disubstituted thieno[3,4-b]pyrazines. These methods eliminate problems in the preparation of the precursor 3,4-diaminothiophene and utilize α-diones prepared through the reaction of the appropriate organocuprates with oxalyl chloride. This combination allows the convenient preparation of thieno[3,4-b]pyrazine and its 2,3-disubstituted analogues (where substituent = methyl, hexyl, octyl, decyl, dodecyl, and phenyl) in high yield. Characterization of the structure and reactivity of this class of compounds is also described, including the results of structural, electrochemical, and pKa studies. }, + Author = {Kenning, Don D. and Mitchell, Kari A. and Calhoun, Tessa R. and Funfar, Melanie R. and Sattler, Daniel J. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:05 +0000}, + Doi = {10.1021/jo0262255}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo0262255}, + Journal = {J. Org. Chem.}, + Note = {PMID: 12467431}, + Number = {25}, + Pages = {9073-9076}, + Title = {Thieno[3,4-b]pyrazines:  Synthesis, Structure, and Reactivity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Volume = {67}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo0262255}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo0262255}} + +@article{Wen08, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalothieno[3,4-b]pyrazines, from which a variety of new 2,3-difunctionalized thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of the thieno[3,4-b]pyrazine unit. }, + Author = {Wen, Li and Nietfeld, Jon P. and Amb, Chad M. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:30:44 +0000}, + Doi = {10.1021/jo801632z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo801632z}, + Journal = {J. Org. Chem.}, + Note = {PMID: 18839993}, + Number = {21}, + Pages = {8529-8536}, + Title = {Synthesis and Characterization of New 2,3-Disubstituted Thieno[3,4-b]pyrazines: Tunable Building Blocks for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo801632z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo801632z}} + +@article{Nie11, + Abstract = { The synthesis and characterization of the extended thieno[3,4-b]pyrazine analogues acenaphtho[1,2-b]thieno[3,4-e]pyrazine (3a), 3,4-dibromoacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3b), 3-octylacenaphtho[1,2-b]thieno[3,4-e]pyrazine (3c), dibenzo[f,h]thieno[3,4-b]quinoxaline (4), and thieno[3′,4′:5,6]pyrazino[2,3-f][1,10]phenanthroline (5) are reported. Comparison of structural, electrochemical, and photophysical properties to those of simple thieno[3,4-b]pyrazines are provided in order to provide structure--function relationships within this series of compounds. }, + Author = {Nietfeld, Jon P. and Schwiderski, Ryan L. and Gonnella, Thomas P. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:29:06 +0000}, + Doi = {10.1021/jo200850w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200850w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {6383-6388}, + Title = {Structural Effects on the Electronic Properties of Extended Fused-Ring Thieno[3,4-b]pyrazine Analogues}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200850w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200850w}} + +@article{Sch13, + Abstract = { Synthetic methods have been developed for the preparation of new 2,3-dihalo- and 2,3-ditriflato-5,7-bis(2-thienyl)thieno[3,4-b]pyrazines. From these reactive intermediates, a variety of new 2,3-difunctionalized 5,7-bis(2-thienyl)thieno[3,4-b]pyrazines have been produced as precursors to conjugated materials. Structural, electronic, and optical characterization of these new analogues illustrate the extent to which the electronic nature of the functional groups can be used to tune the electronic properties of these thieno[3,4-b]pyrazine-based terthienyl units. }, + Author = {Schwiderski, Ryan L. and Rasmussen, Seth C.}, + Date-Added = {2013-07-01 13:28:38 +0000}, + Date-Modified = {2013-07-01 13:31:38 +0000}, + Doi = {10.1021/jo400577q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo400577q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {5453-5462}, + Title = {Synthesis and Characterization of Thieno[3,4-b]pyrazine-Based Terthienyls: Tunable Precursors for Low Band Gap Conjugated Materials}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Volume = {78}, + Year = {2013}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxArLi4vLi4vLi4vLi4vRG93bmxvYWRzL1MwMDIyMjg1MjA3MDAxMDYzLmJpYk8RAWQAAAAAAWQAAgAADE1hY2ludG9zaCBIRAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////xVTMDAyMjI4NTIwNzAwMTA2My5iaWIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAAAAAAAAAAAAAAQAAgAACiBjdQAAAAAAAAAAAAAAAAAJRG93bmxvYWRzAAACAC0vOlVzZXJzOkRlbmlzOkRvd25sb2FkczpTMDAyMjI4NTIwNzAwMTA2My5iaWIAAA4ALAAVAFMAMAAwADIAMgAyADgANQAyADAANwAwADAAMQAwADYAMwAuAGIAaQBiAA8AGgAMAE0AYQBjAGkAbgB0AG8AcwBoACAASABEABIAK1VzZXJzL0RlbmlzL0Rvd25sb2Fkcy9TMDAyMjI4NTIwNzAwMTA2My5iaWIAABMAAS8AABUAAgAM//8AAAAIAA0AGgAkAFIAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABug==}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo400577q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo400577q}} + +@article{Ler07, + Abstract = { Introduction of electroaccepting groups at the periphery of triphenylamine-based derivatives leads to an internal charge-transfer band. Syntheses and spectroscopic, electrochemical, and theoretical studies of various derivatives which differ by the strength and the number of electroacceptor groups are presented. These various results show that the ICT band and the acceptor/donor abilities of derivatives can be finely tuned. }, + Author = {Leriche, Philippe and Fr{\`e}re, Pierre and Cravino, Antonio and Al{\'e}v{\^e}que, Olivier and Roncali, Jean}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:16:58 +0000}, + Doi = {10.1021/jo701390y}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo701390y}, + Journal = {J. Org. Chem.}, + Note = {PMID: 17914845}, + Number = {22}, + Pages = {8332-8336}, + Title = {Molecular Engineering of the Internal Charge Transfer in Thiophene--Triphenylamine Hybrid Ï€-Conjugated Systems}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Volume = {72}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo701390y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo701390y}} + +@article{Bro11, + Abstract = { We report the synthesis and polymerization of a novel thieno[3,2-b]thiophene--diketopyrrolopyrrole-based monomer. Copolymerization with thiophene afforded a polymer with a maximum hole mobility of 1.95 cm2 V--1 s--1, which is the highest mobility from a polymer-based OFET reported to date. Bulk-heterojunction solar cells comprising this polymer and PC71BM gave a power conversion efficiency of 5.4%. }, + Author = {Bronstein, Hugo and Chen, Zhuoying and Ashraf, Raja Shahid and Zhang, Weimin and Du, Junping and Durrant, James R. and Shakya Tuladhar, Pabitra and Song, Kigook and Watkins, Scott E. and Geerts, Yves and Wienk, Martijn M. and Janssen, Rene A. J. and Anthopoulos, Thomas and Sirringhaus, Henning and Heeney, Martin and McCulloch, Iain}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:17:38 +0000}, + Doi = {10.1021/ja110619k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja110619k}, + Journal = {J. Am. Chem. Soc.}, + Number = {10}, + Pages = {3272-3275}, + Title = {Thieno[3,2-b]thiophene--Diketopyrrolopyrrole-Containing Polymers for High-Performance Organic Field-Effect Transistors and Organic Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Volume = {133}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja110619k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja110619k}} + +@article{Bou11, + Abstract = { Over the last five years, organic photovoltaic devices have emerged as a new competitor to silicon-based solar cells. In particular, the bulk heterojunction architecture (BHJ), in which the photoactive layer consists of a bicontinuous blend of an electron donor and an electron acceptor, has allowed power conversion efficiencies around 8%. We will present in this review the latest conjugated polymers used in such BHJ solar cells. We will mainly focus on electron-donating (p-type) polymers based on thiophenes, 1,3,2-benzodiathiazoles, pyrrolo[3,4-c]pyrrole-1,4-diones, benzo[1,2-b;3,4-b]dithiophenes, and few other materials with more exotic structures. This review should be helpful to evaluate which are the most promising materials and where this research field is going in the years to come. }, + Author = {Boudreault, Pierre-Luc T. and Najari, Ahmed and Leclerc, Mario}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:18:39 +0000}, + Doi = {10.1021/cm1021855}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm1021855}, + Journal = {Chem. Mater.}, + Number = {3}, + Pages = {456-469}, + Title = {Processable Low-Bandgap Polymers for Photovoltaic Applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Volume = {23}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm1021855}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm1021855}} + +@article{Hou08, + Abstract = { Bandgap and molecular energy level control are of great importance in improving photovoltaic properties of conjugated polymers. A common approach to tuning these parameters is to modify the structure of conjugated polymers by copolymerizing with different units. In this paper, research work focuses on the synthesis of benzo[1,2-b:4,5-b′]dithiophene (BDT) with different conjugated units and their photovoltaic performance. Eight new BDT-based polymers with commonly used conjugated units, including thiophene, benzo[c][1,2,5]thiadiazole (BT), thieno[3,4-b]pyrazine (TPZ), etc., were synthesized. The bandgaps of the polymers were tuned in the range of 1.0--2.0 eV, and their HOMO and LUMO energy levels could also be tuned effectively. The absorption spectra as well as electrochemical and photovoltaic properties of these polymers were investigated systematically. Some units exhibiting the same effect of bandgap lowering exhibited different effects on molecular energy levels of the polymers. For example, the TPZ unit can reduce the bandgap by lowering the LUMO energy level and elevating the HOMO level of the polymer, but the BT unit can lower the bandgap only by depressing the LUMO level. Since open-circuit voltage (Voc) of the heterojunction polymer solar cell is believed to be inversely proportional to the HOMO level of electron donor material, Voc of the devices based on H9, the copolymer of BDT and TPZ, was ca. 0.5 V lower than that of the device based on H7, the copolymer of BDT and BT. The effects of seven commonly used units on bandgap, molecular energy level, and photovoltaic properties of the BDT based polymers are studied and discussed in this paper, which can provide a guideline not only for design of photovoltaic materials but also for materials of various other electronic devices. In addition, the PCE of the device based on PCBM and H6, one of the BDT-based polymers, reached 1.6%, and Voc, Isc, and FF of the device were 0.75 V, 3.8 mA/cm2, and 56%, respectively, which indicates that BDT is a promising common unit for photovoltaic conjugated polymers. Since we have developed the synthetic method of the 4,8-bisalkoxy-BDT monomer, the BDT unit will play an important role in future research on conjugated polymer design. }, + Author = {Hou, Jianhui and Park, Mi-Hyae and Zhang, Shaoqing and Yao, Yan and Chen, Li-Min and Li, Juo-Hao and Yang, Yang}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:30 +0000}, + Doi = {10.1021/ma800820r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ma800820r}, + Journal = {Macromolecules}, + Number = {16}, + Pages = {6012-6018}, + Title = {Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Volume = {41}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ma800820r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ma800820r}} + +@article{Bar05d, + Abstract = {In the last few years, thiophene-based materials, which are semiconductor and fluorescent compounds, have become a highly interdisciplinary field of research, with diverse studies ranging from the fabrication of electronic and optoelectronic devices to the selective detection of biopolymers. This article presents a survey of the papers published in the last two years and concludes with the authors' views on future developments.}, + Author = {Barbarella, G. and Melucci, M. and Sotgiu, G.}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:15:39 +0000}, + Doi = {10.1002/adma.200402020}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Biosensors, Electro-optical materials, Fluorescence, Semiconductors, organic, Thiophenes}, + Number = {13}, + Pages = {1581--1593}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Versatile Thiophene: An Overview of Recent Research on Thiophene-Based Materials}, + Url = {http://dx.doi.org/10.1002/adma.200402020}, + Volume = {17}, + Year = {2005}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200402020}} + +@article{Che09c, + Abstract = { Solar cells are one attractive method for harnessing inexhaustible clean energy from the sun. Organic photovoltaic technology is emerging as a potential competitor to silicon-based photovoltaic cells (PVCs), and their power conversion efficiencies (PCE) can now exceed 6%. Polymeric bulk-heterojunction (BHJ) PVCs, whose photoactive layer is composed of a blend of bicontinuous and interpenetrating donors and acceptors, can maximize interfacial area between the donor and the acceptor. Classic polymer donors, such as dialkoxy-substituted poly(para-phenylene vinylene)s (PPVs) and poly(3-hexylthiophene) (P3HT), have been widely investigated. However, advances in synthetic methodology provide new avenues for the development of novel conjugated polymer donors with improved power conversion efficiencies. Recently, researchers have achieved great advances in this area. This Account primarily focuses on novel donor polymers that have shown power conversion efficiencies greater than 1%. 2,1,3-Benzothiadiazole, thiophene, thieno[3,4-b]pyrazine, quinoxaline, and silole have emerged as useful heterocycles for constructing a variety of conjugated polymers for photovoltaic applications. We summarize useful information, such as molecular weights, absorption, bandgap, energy levels, and their photovoltaic performances with detailed device parameters (see comparison tables), about these novel donor polymers. We use statistical summaries to evaluate several important parameter relationships among these polymer donors including open-circuit voltage versus HOMO, power conversion efficiency versus bandgap, and power conversion efficiency versus hole mobility. Further statistical analysis of the data listed in these tables may guide further structural design and evaluation of polymer donor materials. }, + Author = {Chen, Junwu and Cao, Yong}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2018-06-14 10:21:28 +0000}, + Doi = {10.1021/ar900061z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar900061z}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1709-1718}, + Title = {Development of Novel Conjugated Donor Polymers for High-Efficiency Bulk-Heterojunction Photovoltaic Devices}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Volume = {42}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar900061z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar900061z}} + +@article{Lia09, + Abstract = { This paper describes synthesis and photovoltaic studies of a series of new semiconducting polymers with alternating thieno[3,4-b]thiophene and benzodithiophene units. The physical properties of these polymers were finely tuned to optimize their photovoltaic effect. The substitution of alkoxy side chains to the less electron-donating alkyl chains or introduction of electron-withdrawing fluorine into the polymer backbone reduced the HOMO energy levels of polymers. The structural modifications optimized polymers' spectral coverage of absorption and their hole mobility, as well as miscibility with fulleride, and enhanced polymer solar cell performances. The open circuit voltage, Voc, for polymer solar cells was increased by adjusting polymer energy levels. It was found that films with finely distributed polymer/fulleride interpenetrating network exhibited improved solar cell conversion efficiency. Efficiency over 6% has been achieved in simple solar cells based on fluorinated PTB4/PC61BM films prepared from mixed solvents. The results proved that polymer solar cells have a bright future. }, + Author = {Liang, Yongye and Feng, Danqin and Wu, Yue and Tsai, Szu-Ting and Li, Gang and Ray, Claire and Yu, Luping}, + Date-Added = {2013-07-01 13:15:06 +0000}, + Date-Modified = {2013-07-01 13:19:06 +0000}, + Doi = {10.1021/ja901545q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja901545q}, + Journal = {J. Am. Chem. Soc.}, + Number = {22}, + Pages = {7792-7799}, + Title = {Highly Efficient Solar Cell Polymers Developed via Fine-Tuning of Structural and Electronic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja901545q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja901545q}} + +@article{Lau13, + Author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:40:33 +0000}, + Date-Modified = {2016-01-06 13:07:57 +0000}, + Journal = {Int. J. Quantum Chem.}, + Owner = {chibani-s}, + Pages = {2019--2039}, + Timestamp = {2013.04.29}, + Title = {TD-DFT Benchmarks: A Review}, + Volume = {113}, + Year = {2013}} + +@misc{zzz-orgelec-2, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2014-02-26 16:09:56 +0000}, + Note = {Calculation at the LR-PCM(neq)-TD-M06/6-311+G(2df,2p)//PCM-M06/6-31+G(d) level.}, + Read = {1}} + +@misc{zzz-NBO-3, + Date-Added = {2013-05-05 09:37:40 +0000}, + Date-Modified = {2013-05-05 10:10:05 +0000}, + Note = {Using the geometry optimized with the 6-31G(d) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.03.19}} + +@misc{zzz-NBO-1, + Date-Added = {2013-05-05 09:36:03 +0000}, + Date-Modified = {2013-05-05 09:42:14 +0000}, + Note = {More precisely, they have used the PBE0 hybrid functional and the 6-311+G(2d,p) atomic basis set.}, + Owner = {chibani-s}, + Timestamp = {2013.02.13}} + +@article{LeG12, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Maury, Olivier and Jacquemin, Denis}, + Date-Added = {2013-05-05 09:27:04 +0000}, + Date-Modified = {2014-11-06 14:14:18 +0000}, + Doi = {10.1039/C1CP22396H}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {157-164}, + Publisher = {The Royal Society of Chemistry}, + Title = {Aza-Boron-Dipyrromethene Dyes: TD-DFT Benchmarks, Spectral Analysis and Design of Original Near-IR Structures}, + Url = {http://dx.doi.org/10.1039/C1CP22396H}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Mas13b, + Author = {J. Massue and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2013-05-05 09:25:50 +0000}, + Date-Modified = {2013-05-05 09:25:57 +0000}, + Journal = {New J. Chem.}, + Owner = {chibani-s}, + Pages = {1224--1230}, + Timestamp = {2013.03.21}, + Volume = {37}, + Year = {2013}} + +@article{Er13, + Author = {J. Er and M. Tang and C. Chia and H. Liew , M. Vendrell and Y. Chang}, + Date-Added = {2013-05-05 09:05:34 +0000}, + Date-Modified = {2013-05-05 09:05:48 +0000}, + Journal = {Chem. Sci.}, + Owner = {chibani-s}, + Pages = {2168--2176}, + Timestamp = {2013.03.14}, + Title = {MegaStokes BODIPY-triazoles as environmentally sensitive turn-on fluorescent dyes}, + Volume = {4}, + Year = {2013}} + +@article{Dut12, + Abstract = { Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV--visible absorbance spectrum of μ-[Fe(III)PPIX]2O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV--visible absorbance spectra of H2O--Fe(III)PPIX and μ-[Fe(III)PPIX]2O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX]2O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV--visible and MCD spectra. Computed UV--visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H2O--Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX]2O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV--visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves a mixture of π→π* and π→dÏ€ charge transfer transitions. The Q-band and charge transfer bands appear to amalgamate into a mixed low energy envelope consisting of excitations with heavily admixed π→π* and charge transfer transitions. }, + Author = {Kuter, David and Venter, Gerhard A. and Naidoo, Kevin J. and Egan, Timothy J.}, + Date-Added = {2013-04-17 08:32:14 +0000}, + Date-Modified = {2013-04-17 08:32:25 +0000}, + Doi = {10.1021/ic301154e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic301154e}, + Journal = {Inorg. Chem.}, + Number = {19}, + Pages = {10233-10250}, + Title = {Experimental and Time-Dependent Density Functional Theory Characterization of the UV--Visible Spectra of Monomeric and μ-Oxo Dimeric Ferriprotoporphyrin IX}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Volume = {51}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic301154e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic301154e}} + +@article{War12, + Author = {Warnan, J. and Favereau, L. and Meslin, F. and Severac, M. and Blart, E. and Pellegrin, Y. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2013-04-17 08:21:57 +0000}, + Date-Modified = {2013-04-17 08:22:47 +0000}, + Journal = {ChemSusChem}, + Pages = {1568--1577}, + Title = {Diketopyrrolopyrrole--Porphyrin Conjugates as Broadly Absorbing Sensitizers for Dye-Sensitized Solar Cells}, + Volume = {5}, + Year = {2012}} + +@article{Bar09b, + Author = {Barone, V. and Bloino, J. and Biczysko, M. and Santoro, F.}, + Date-Added = {2013-04-05 09:48:51 +0000}, + Date-Modified = {2013-04-05 09:49:36 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {540--545}, + Title = {Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems}, + Volume = {5}, + Year = {2009}} + +@article{Blo08, + Author = {Bloino, J. and Biczysko, M. and Crescenzi, O. and Barone, V.}, + Date-Added = {2013-04-05 09:48:04 +0000}, + Date-Modified = {2013-04-05 09:48:39 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case}, + Volume = {128}, + Year = {2008}} + +@article{Xu13, + Author = {Xu, S. and Evans, R. E. and Liu, T. and Zhang, G. and Demas, J. N. and Trindle, C. O. and Fraser, C. L.}, + Date-Added = {2013-04-04 06:52:27 +0000}, + Date-Modified = {2013-04-04 06:53:49 +0000}, + Journal = {Inorg. Chem.}, + Pages = {3597--3610}, + Title = {Aromatic Difluoroboron $\beta$-Diketonate Complexes: Effects of $\pi$-Conjugation and Media on Optical Properties}, + Volume = {52}, + Year = {2013}} + +@article{Tan02, + Author = {Nobuyuki Tanaka and Chie Okabe and Kenji Sakota and Tuyoshi Fukaminato and Tsuyoshi Kawai and Masahiro Irie and Alexander Goldberg and Shinichirou Nakamura and Hiroshi Sekiya}, + Date-Added = {2013-03-22 10:21:05 +0000}, + Date-Modified = {2013-03-22 10:21:05 +0000}, + Doi = {10.1016/S0022-2860(02)00316-2}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Fluorescence}, + Number = {1--3}, + Pages = {113 - 118}, + Title = {Electronic Spectrum of a Photochromic Diarylethene Derivative in a Supersonic Free Jet. Internal Conversion from S$_2$(1B) to S$_1$(2A)}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Volume = {616}, + Year = {2002}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286002003162}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0022-2860(02)00316-2}} + +@article{Alo13, + Abstract = {We investigate an inverse (I) dithienylethene{,} the bis(3{,}5dimethyl-2-thienyl) perfluorocyclopentene using absorption{,} emission and NMR spectroscopies as well as state-of-art first-principle (TDDFT) calculations. First{,} we find in addition to the expected antiparallel AP1 and parallel P2 conformers{,} a new stable antiparallel conformer AP3{,} but its energy too high to be significantly populated at working temperature. More importantly{,} we demonstrate that{,} instead of an equal proportion of AP and P conformer as in normal (N) diarylethenes{,} the AP conformer is present in large excess. This result is confirmed by both a DFT thermodynamical analysis and temperature-dependent NMR experiments modelized with a AP1[leftrightarrow]P2 fast interconversion model. With the latter{,} the relative populations are estimated to be ca. 3/1 for AP1/P2. Furthermore{,} the 0-0 energies simulated with a model that accounts for both vibrational and state-specific media effects of the ground and the excited states{,} indicate that AP1 and P2 have very similar absorption signatures while only the P2 conformer should give rise to emission. Eventually{,} within excited state manifold{,} important topological points along the ring-closure reaction coordinate{,} and more specifically the unprecedented S1(opt) of the closed isomer{,} have been identified.}, + Author = {Aloise, Stephane and Sliwa, Michel and Buntinx, Guy and Delbaere, Stephanie and Perrier, Aurelie and Maurel, Francois and Jacquemin, Denis and Takeshita, Michinori}, + Date-Added = {2013-03-22 10:20:51 +0000}, + Date-Modified = {2013-09-06 10:33:31 +0000}, + Doi = {10.1039/C3CP43806F}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {17}, + Pages = {6226--6234}, + Publisher = {The Royal Society of Chemistry}, + Title = {Do Inverse Dithienylethene Behave as Normal One ? A Joint Spectroscopic and Theoretical Investigation}, + Url = {http://dx.doi.org/10.1039/C3CP43806F}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP43806F}} + +@article{Chi12a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Maury, O. and Andraud, C. and Jacquemin , D.}, + Date-Added = {2013-03-22 07:27:40 +0000}, + Date-Modified = {2014-05-05 16:14:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3303--3313}, + Title = {On the Computation of Adaiabtic Energies in Aza-Boron-Dipyrromethene Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Avi13, + Author = {Avila Ferrer, F. J. and Cerezo, J. and Stendardo, E. and Improta, R. and Santoro, F.}, + Date-Added = {2013-03-08 14:24:30 +0000}, + Date-Modified = {2013-10-31 15:17:10 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2072--2082}, + Title = {Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation}, + Volume = {9}, + Year = {2013}} + +@article{Gis95, + Author = {van Gisbergen, S. J. A. and Snijders, J. G.}, + Date-Added = {2013-03-07 15:58:13 +0000}, + Date-Modified = {2013-03-07 15:59:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {9347--9354}, + Volume = {103}, + Year = {1995}} + +@article{Per12, + Author = {Perrier, A. and Maurel, F. and Jacquemin, D.}, + Date-Added = {2013-02-25 10:17:49 +0000}, + Date-Modified = {2013-02-25 10:19:06 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {8}, + Pages = {1173--1182}, + Title = {Single Molecule Multiphotochromism with Diarylethenes}, + Volume = {45}, + Year = {2012}} + +@manual{Cas06, + Address = {San Francisco}, + Author = {Case, D. A. and Darden, T. A. and Cheatham III, T. E. and Simmerling, C. L. and Wang, J. and Duke, R. E. and Luo, R. and Merz, K. M. and Pearlman, D. A. and Crowley, M. and Walker, R. C. and Zhang, W. and Wang, B. and Jayik, S. and Rotberg, A. and Seabra, G. and Wong, K. F. and Paesani, F. and Wu, X. and Brozell, S. and Tsui, V. and Gohlke, H. and Yang, L. and Tan, C. and Mongan, J. and Hornak, V. and Cui, G. and Beroza, P. and Mathews, D. H. and Schafmesiter, C. and Roos, W. S. and Kollman, P. A.}, + Date-Added = {2013-02-25 09:10:28 +0000}, + Date-Modified = {2013-02-25 09:16:04 +0000}, + Organization = {University of California}, + Title = {AMBER 9}, + Year = {2006}} + +@article{Wan04b, + Author = {Wang, J. and Wolf, R. M. and Caldwell, J. W. and Kollman, P. A. and Case, D. A.}, + Date-Added = {2013-02-25 09:08:07 +0000}, + Date-Modified = {2013-02-25 09:09:03 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {1157-1174}, + Title = {Development and testing of a general amber force field}, + Volume = {25}, + Year = {1994}} + +@book{Ulr12b, + Address = {New York}, + Author = {Ullrich, C.}, + Date-Added = {2013-02-12 08:15:33 +0000}, + Date-Modified = {2014-01-27 19:47:07 +0000}, + Publisher = {Oxford University Press}, + Series = {Oxford Graduate Texts}, + Title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, + Year = {2012}} + +@article{Cha12, + Abstract = { The UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are computed at the density functional theory level and the time dependent density functional level of theory. The effects of the solvent, here water, have been taken into account, by polarizable continuum methods and by a hybrid quantum-mechanics/molecular-mechanics approach combined with molecular dynamics. The effects of the solvent have been decomposed in geometric, electrostatic, and polarization of the environment. The principal transitions have been analyzed by means of natural transition orbitals. }, + Author = {Chantzis, Agisilaos and Very, Thibaut and Monari, Antonio and Assfeld, Xavier}, + Date-Added = {2013-02-08 07:47:31 +0000}, + Date-Modified = {2013-02-08 07:47:41 +0000}, + Doi = {10.1021/ct300129c}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct300129c}, + Journal = {J. Chem. Theory Comput.}, + Number = {5}, + Pages = {1536-1541}, + Title = {Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct300129c}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct300129c}} + +@article{Fra11, + Author = {D. Frath and S. Azizi and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:38:12 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {3414--3417}, + Timestamp = {2013.01.16}, + Title = {Facile Synthesis of Highly Fluorescent Boranil Complexes}, + Volume = {13}, + Year = {2011}} + +@article{Fra12, + Author = {D. Frath and S. Azizi and G. Ulrich and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:42:47 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4774-4777}, + Timestamp = {2013.01.16}, + Title = {Chemistry on Boranils: An Entry to Functionalized Fluorescent Dyes}, + Volume = {14}, + Year = {2012}} + +@article{Mas12, + Author = {J. Massue and D. Frath and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:18 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {230-233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Luminescent 2-(20-Hydroxyphenyl)benzoxazole (HBO) Borate Complexes}, + Volume = {14}, + Year = {2012}} + +@article{Zho08c, + Author = {Y. Zhou and Y. Xiao and S. Chi and X. Qian}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:44:40 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {633-636}, + Timestamp = {2013.01.16}, + Title = {Isomeric Boron-Fluorine Complexes with Donor-Acceptor Architecture: Strong Solid/Liquid Fluorescence and Large Stokes Shift}, + Volume = {10}, + Year = {2008}} + +@article{Sin13, + Author = {R. S. Singh and M. Yadav and R. K. Gupta and R. Pandey and D. S. Pandey}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:45:57 +0000}, + Journal = {Dalton Trans.}, + Owner = {chibani-s}, + Pages = {1696-1707}, + Timestamp = {2013.01.16}, + Title = {Luminescent N,O-chelated chroman-BF2 complexes: structural variants of BODIPY}, + Volume = {42}, + Year = {2013}} + +@article{San12b, + Author = {M. Santra and H. Moon and M. Park and T. lee and Y. K. Kim and K. H. Ahn}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:57:22 +0000}, + Journal = {Chem. Eur. J.}, + Owner = {chibani-s}, + Pages = {9886-9893}, + Timestamp = {2013.01.16}, + Title = {Dramatic Substituent Effects on the Photoluminescence of Boron Complexes of 2-(Benzothiazol-2-yl)phenols}, + Volume = {18}, + Year = {2012}} + +@article{Yan11b, + Author = {X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:47:22 +0000}, + Journal = {Acta Cryst. E}, + Owner = {chibani-s}, + Pages = {o1049-}, + Timestamp = {2013.01.16}, + Title = {Difluoro[2-(quinolin-2-yl)phenolato]- borane}, + Volume = {67}, + Year = {2011}} + +@article{Ma12, + Author = {R. Ma and Q. Yao and X. Yang and M. Xia}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:48:26 +0000}, + Journal = {J. Fluor. Chem.}, + Owner = {chibani-s}, + Pages = {93-98}, + Timestamp = {2013.01.16}, + Title = {Synthesis, characterization and photoluminescence properties of strong fluorescent BF2 complexes bearing (2-quinolin-2-yl)phenol ligands}, + Volume = {137}, + Year = {2012}} + +@article{Cui06, + Author = {Y. Cui and S. Wang}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:09 +0000}, + Journal = {J. Org. Chem.}, + Owner = {chibani-s}, + Pages = {6485-6496}, + Timestamp = {2013.01.16}, + Title = {Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence}, + Volume = {71}, + Year = {2006}} + +@article{Zho10b, + Author = {Y. Zhou and J. Kim and M. Kim and W. Son and S.Han and H. Kim and S. Han and Y. Kim and C. Lee and S. Kim and D. Kim and J. Kim and J. Yoon}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:49:51 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {1272-1275}, + Timestamp = {2013.01.16}, + Title = {Novel Bi-Nuclear Boron Complex with Pyrene Ligand: Red-Light Emitting as well as Electron Transporting Material in Organic Light-Emitting Diodes}, + Volume = {12}, + Year = {2010}} + +@article{Fen08, + Author = {J. Feng and B. Liang and D. Wang and L. Xue and X. Li}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:50:49 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {4437-4440}, + Timestamp = {2013.01.16}, + Title = {Novel Fluorescent Dyes with Fused Perylene Tetracarboxlic Diimide and BODIPY Analogue Structures}, + Volume = {10}, + Year = {2008}} + +@article{Tok10, + Author = {Y. Tokoro and A. Nagai and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:53:37 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6229-6233}, + Timestamp = {2013.01.16}, + Title = {Synthesis of ?-Conjugated Polymers Containing Organoboron Benzo[h]quinolate in the Main Chain}, + Volume = {43}, + Year = {2010}} + +@article{Nag08, + Author = {Y. Nagata and H. Otaka and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:03 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {737-740}, + Timestamp = {2013.01.16}, + Title = {Synthesis of New Main-Chain-Type Organoboron Quinolate Polymer Linked on Quinolate Ligand}, + Volume = {41}, + Year = {2008}} + +@article{Nag07, + Author = {Y. Nagata and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:25 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {6-8}, + Timestamp = {2013.01.16}, + Title = {Main-Chain-Type Organoboron Quinolate Polymers: Synthesis and Photoluminescence Properties}, + Volume = {40}, + Year = {2007}} + +@article{Tok09, + Author = {Y. Tokoro and A. Nagai and K. Kokado and Y. Chujo}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:54:55 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {2988-2993}, + Timestamp = {2013.01.16}, + Title = {Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the ?-Conjugated Polymer Main-Chain}, + Volume = {42}, + Year = {2009}} + +@article{Wan05b, + Author = {X. Wang and M. Weck}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 08:55:20 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {7219-7224}, + Timestamp = {2013.01.16}, + Title = {Poly(styrene)-Supported Alq3 and BPh2q}, + Volume = {38}, + Year = {2005}} + +@article{Qin06, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:01:45 +0000}, + Journal = {Macromolecules}, + Owner = {chibani-s}, + Pages = {9041-9048}, + Timestamp = {2013.01.16}, + Title = {Synthesis and Characterization of Organoboron Quinolate Polymers with Tunable Luminescence Properties}, + Volume = {39}, + Year = {2006}} + +@article{Kai08, + Author = {P. F. Kaiser and J. M. White and C. A. Hutton}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:08 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {chibani-s}, + Pages = {16450-16451}, + Timestamp = {2013.01.16}, + Title = {Enantioselective Preparation of a Stable Boronate Complex Stereogenic Only at Boron}, + Volume = {130}, + Year = {2008}} + +@article{Kap06, + Author = {S. Kappaun and S. Rentenberger and A. Pogantsch and E. Zojer and K. Mereiter and G. Trimmel and R. Saf and K. C. Moller and F. Stelzer and C. Slugovc}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:02:29 +0000}, + Journal = {Chem. Mater}, + Owner = {chibani-s}, + Pages = {3539-3547}, + Timestamp = {2013.01.16}, + Title = {Organoboron Quinolinolates with Extended Conjugated Chromophores: Synthesis, Structure, and Electronic and Electroluminescent Properties}, + Volume = {18}, + Year = {2006}} + +@article{Hew12, + Author = {P. Hewavitharanage and P. Nzeata and J. Wiggins}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:13 +0000}, + Journal = {Eur. J. Chem.}, + Owner = {chibani-s}, + Pages = {13-16}, + Timestamp = {2013.01.16}, + Title = {Synthesis of an EBODIPY based fluorescent Copolymer containing organoboron quinolate units}, + Volume = {3}, + Year = {2012}} + +@article{Qin06b, + Author = {Y. Qin and I. Kiburu and S. Shah and F. Jakle}, + Date-Added = {2013-02-07 08:37:16 +0000}, + Date-Modified = {2013-02-07 09:03:41 +0000}, + Journal = {Org. Lett.}, + Owner = {chibani-s}, + Pages = {5227-5230}, + Timestamp = {2013.01.16}, + Title = {Luminescence Tuning of Organoboron Quinolates through Substituent Variation at the 5-Position of the Quinolato Moiety}, + Volume = {8}, + Year = {2006}} + +@article{Dal12, + Abstract = {This article describes a series of nine complexes of boron difluoride with 2′-hydroxychacone derivatives. These dyes were synthesized very simply and exhibited intense NIR emission in the solid state. Complexation with boron was shown to impart very strong donor--acceptor character into the excited state of these dyes, which further shifted their emission towards the NIR region (up to 855 nm for dye 5 b, which contained the strongly donating triphenylamine group). Strikingly, these optical features were obtained for crystalline solids, which are characterized by high molecular order and tight packing, two features that are conventionally believed to be detrimental to luminescence in organic crystals. Remarkably, the emission of light from the Ï€-stacked molecules did not occur at the expense of the emission quantum yield. Indeed, in the case of pyrene-containing dye 4, for example, a fluorescence quantum yield of about 15 % with a fluorescence emission maximum at 755 nm were obtained in the solid state. Moreover, dye 3 a and acetonaphthone-based compounds 1 b, 2 b, and 3 b showed no evidence of degradation as solutions in CH2Cl2 that contained EtOH. In particular, solutions of brightly fluorescent compound 3 a (brightness: ε×Φf=45 000 M--1 cm--1) could be stored for long periods without any detectable changes in its optical properties. All together, these new dyes possess a set of very interesting properties that make them promising solid-state NIR fluorophores for applications in materials science.}, + Author = {D'Al{\'e}o, Anthony and Gachet, David and Heresanu, Vasile and Giorgi, Michel and Fages, Fr{\'e}d{\'e}ric}, + Date-Added = {2013-02-07 08:20:13 +0000}, + Date-Modified = {2016-05-27 09:34:46 +0000}, + Doi = {10.1002/chem.201201812}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, chalcones, chromophores, dyes/pigments, near-infrared emission}, + Pages = {12764--12772}, + Publisher = {WILEY-VCH Verlag}, + Title = {Efficient NIR-Light Emission from Solid-State Complexes of Boron Difluoride with 2′-Hydroxychalcone Derivatives}, + Url = {http://dx.doi.org/10.1002/chem.201201812}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201201812}} + +@article{Mas13, + Author = {Massue, J. and Frath, D. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2013-01-29 14:02:49 +0000}, + Date-Modified = {2013-07-07 19:07:35 +0000}, + Journal = {Chem. Eur. J.}, + Number = {17}, + Pages = {5375--5386}, + Title = {Synthesis of Luminescent Ethynyl-Extended Regioisomers of Borate Complexes Based on 2-(2'-Hydroxyphenyl)Benzoxazole (HBO)}, + Volume = {19}, + Year = {2013}} + +@article{Con28, + Author = {Condon, E.}, + Date-Added = {2013-01-23 19:42:15 +0000}, + Date-Modified = {2013-01-23 19:42:23 +0000}, + Journal = {Phys. Rev.}, + Owner = {charaf-eddin-a}, + Pages = {858-872}, + Timestamp = {2013.01.23}, + Title = {Nuclear motions associated with electron transitions in diatomic molecules}, + Volume = {32}, + Year = {1928}} + +@article{Lou02, + Author = {Lou, Y. and Chang, J. and Jorgensen, J. and Lemal, D. M.}, + Date-Added = {2013-01-23 19:26:33 +0000}, + Date-Modified = {2013-01-23 19:27:13 +0000}, + Journal = {J. Am. Chem. Soc.}, + Owner = {charaf-eddin-a}, + Pages = {15302--15307}, + Timestamp = {2012.10.31}, + Volume = {124}, + Year = {2002}} + +@article{Avi12, + Author = {Avila Ferrer, F. J. and Santoro, F.}, + Date-Added = {2013-01-23 19:08:25 +0000}, + Date-Modified = {2013-01-23 19:09:02 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {39}, + Pages = {13549--13563}, + Title = {Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra}, + Volume = {14}, + Year = {2012}} + +@article{Spe, + Date-Added = {2013-01-23 09:38:08 +0000}, + Date-Modified = {2013-01-23 09:38:08 +0000}, + Owner = {charaf-eddin-a}, + Timestamp = {2012.10.31}, + Title = {Spectra available at http://omlc.ogi.edu/spectra/PhotochemCAD/ and at http://www.fluorophores.tugraz.at/}} + +@article{Neb12, + Author = {Ben Nebgen and Frank Lee Emmert and III and Lyudmila V. Slipchenko}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:41:08 +0000}, + Doi = {10.1063/1.4747336}, + Eid = {084112}, + Journal = {J. Chem. Phys.}, + Keywords = {organic compounds; sparse matrices; vibrational states; vibronic states}, + Number = {8}, + Numpages = {12}, + Pages = {084112}, + Publisher = {AIP}, + Title = {Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane}, + Url = {http://link.aip.org/link/?JCP/137/084112/1}, + Volume = {137}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/137/084112/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4747336}} + +@article{Rod11, + Author = {Jan Roden and Alexander Eisfeld and Matthieu Dvorak and Oliver Bunermann and Frank Stienkemeier}, + Date-Added = {2013-01-22 15:40:40 +0000}, + Date-Modified = {2013-01-22 15:40:57 +0000}, + Doi = {10.1063/1.3526749}, + Eid = {054907}, + Journal = {J. Chem. Phys.}, + Keywords = {drops; excitons; helium; organic semiconductors; spectral line breadth; vibrational modes; vibrational states; vibronic states}, + Number = {5}, + Numpages = {12}, + Pages = {054907}, + Publisher = {AIP}, + Title = {Vibronic line shapes of PTCDA oligomers in helium nanodroplets}, + Url = {http://link.aip.org/link/?JCP/134/054907/1}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/134/054907/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3526749}} + +@article{Gut09, + Author = {Guthmuller, J and Zutterman, F. and Champagne, B.}, + Date-Added = {2013-01-22 15:38:30 +0000}, + Date-Modified = {2013-01-22 15:42:35 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154302}, + Title = {Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer}, + Volume = {131}, + Year = {2009}} + +@article{Pol08b, + Author = {Pollet, R. and Brenner, V.}, + Date-Added = {2013-01-19 05:51:18 +0000}, + Date-Modified = {2013-01-19 05:51:54 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {307--312}, + Title = {Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine}, + Volume = {121}, + Year = {2008}} + +@article{Zwi08, + Author = {Zwijnenburg, M. A. and Sousa, C. and Sokol, A. A. and Bromley, S. T.}, + Date-Added = {2013-01-19 05:44:16 +0000}, + Date-Modified = {2013-01-19 05:45:12 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {014706}, + Title = {Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods}, + Volume = {129}, + Year = {2008}} + +@article{Mac12, + Author = {Mach, P. and Budzak, S. and Medved', M. and Kysel, O.}, + Date-Added = {2013-01-19 05:10:55 +0000}, + Date-Modified = {2013-01-19 05:11:39 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1268--1271}, + Title = {Theoretical analysis of charge-transfer electronic spectra of methylated benzenes---TCNE complexes including solvent effects: approaching experiment}, + Volume = {131}, + Year = {2010}} + +@article{Kro12, + Author = {Kronik, L. and Stein, T. and Refaely-Ambrason, S. and Baer, R.}, + Date-Added = {2013-01-19 04:35:30 +0000}, + Date-Modified = {2013-01-19 04:36:24 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1515--1531}, + Title = {Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals}, + Volume = {8}, + Year = {2012}} + +@article{Ter08, + Author = {Terenziani, F. and Katan, Claudine and Badaeva, E. A. and Tretiak, S. and Blanchard-Desce, M.}, + Date-Added = {2013-01-19 04:32:12 +0000}, + Date-Modified = {2013-01-19 04:33:14 +0000}, + Journal = {Adv. Mater.}, + Pages = {4641--4678}, + Title = {Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments}, + Volume = {20}, + Year = {2008}} + +@article{Man12b, + Author = {Manzhos, S. and Segawa, H. and Yamashita, K.}, + Date-Added = {2013-01-19 04:26:17 +0000}, + Date-Modified = {2013-01-19 04:27:05 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {51--56}, + Title = {Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells}, + Volume = {527}, + Year = {2012}} + +@article{Reg12, + Author = {van Regemorter, T. and Guillaume, M. and Fuchs, A. and Lennartz, C. and Geskin, V. and Beljonne, D. and Cornil, J.}, + Date-Added = {2013-01-19 04:14:15 +0000}, + Date-Modified = {2013-01-19 04:15:17 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {174708}, + Title = {Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces}, + Volume = {137}, + Year = {2012}} + +@article{Nit12, + Author = {Nitta, H. and Kawata, I.}, + Date-Added = {2013-01-19 04:10:41 +0000}, + Date-Modified = {2013-01-19 04:11:33 +0000}, + Journal = {Chem. Phys.}, + Pages = {93--99}, + Title = {A close inspection of the charge-transfer excitation by TDDFT with various functionals: An application of orbital- and density-based analyses}, + Volume = {405}, + Year = {2012}} + +@article{Gri03b, + Author = {Grimme, S. and Parac, M.}, + Date-Added = {2013-01-19 02:54:35 +0000}, + Date-Modified = {2013-01-19 02:57:06 +0000}, + Journal = {ChemPhysChem}, + Pages = {292--295}, + Title = {Substantial Errors from TimeDependent Density Functional Theory for the Calculation of Excited States of Large Systems}, + Volume = {3}, + Year = {2003}} + +@article{Dre03, + Author = {Dreuw, A. and Weisman, J. L. and Head-Gordon, M.}, + Date-Added = {2013-01-19 02:32:41 +0000}, + Date-Modified = {2013-01-19 02:36:13 +0000}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2943--2946}, + Title = {Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange}, + Volume = {119}, + Year = {2003}} + +@article{Lia03, + Author = {Liao, M. S. and Lu, Y. and Scheiner, S.}, + Date-Added = {2013-01-19 02:26:49 +0000}, + Date-Modified = {2013-01-19 02:27:36 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {623--631}, + Title = {Performance Assessment of Density-Functional Methods for Study of Charge-Transfer Complexes}, + Volume = {24}, + Year = {2003}} + +@article{Liu11b, + Author = {Liu, W. and Settels, V. and Harbach, P. H. P. and Dreuw, A. and Fink, D. W. and Engels, B.}, + Date-Added = {2013-01-18 20:43:47 +0000}, + Date-Modified = {2013-01-18 20:45:03 +0000}, + Journal = {J. Comput. Chem.}, + Number = {9}, + Pages = {1971--1981}, + Title = {Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates}, + Volume = {32}, + Year = {2011}} + +@article{Kow10b, + Author = {Kowalczyk, T. and Yost, S. R. and Van Voorhis, T.}, + Date-Added = {2013-01-18 20:34:52 +0000}, + Date-Modified = {2013-01-18 20:35:41 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {054128}, + Title = {Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes}, + Volume = {134}, + Year = {2011}} + +@article{Li12b, + Author = {Li, Z. and Liu, W.}, + Date-Added = {2013-01-18 20:26:55 +0000}, + Date-Modified = {2013-01-18 20:27:25 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {024107}, + Title = {Theoretical and numerical assessments of spin-flip time-dependent density functional theory}, + Volume = {136}, + Year = {2012}} + +@article{Ber12, + Author = {Bernard, Y. A. and Shao, Y. and Krylov, A. I.}, + Date-Added = {2013-01-18 20:02:39 +0000}, + Date-Modified = {2013-01-18 20:03:15 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {204103}, + Title = {Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals}, + Volume = {136}, + Year = {2012}} + +@article{Lee12, + Author = {Lee, M. J. and Balanay, M. P. and Kim, D. H.}, + Date-Added = {2013-01-18 19:32:05 +0000}, + Date-Modified = {2013-01-18 19:33:02 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1269--1280}, + Title = {Molecular design of distorted push--pull porphyrins for dye-sensitized solar cells}, + Volume = {131}, + Year = {2012}} + +@article{Tay10, + Author = {Taylor, D. J. and Paterson, M. J.}, + Date-Added = {2013-01-18 19:23:30 +0000}, + Date-Modified = {2013-01-18 19:24:29 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {204302}, + Title = {Calculations of the low-lying excited states of the TiO2 molecule}, + Volume = {133}, + Year = {2010}} + +@article{Won10, + Author = {Wong, B. M. and Hsied, T. H.}, + Date-Added = {2013-01-18 19:19:53 +0000}, + Date-Modified = {2013-01-18 19:20:25 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3794--3712}, + Title = {Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory}, + Volume = {6}, + Year = {2010}} + +@article{Zie12, + Author = {Ziegler, T. and Krykunov, M. and Cullen, J.}, + Date-Added = {2013-01-18 14:52:51 +0000}, + Date-Modified = {2013-01-18 14:53:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {124107}, + Title = {The implementation of a self-consistent constricted variational density functional theory for the description of excited states}, + Volume = {136}, + Year = {2012}} + +@article{Fab08, + Author = {Fabian, J. and Hartmann, H.}, + Date-Added = {2013-01-18 09:21:37 +0000}, + Date-Modified = {2013-01-18 09:22:03 +0000}, + Journal = {Dyes Pigm.}, + Number = {2}, + Pages = {126--139}, + Title = {Chromophores of neutral and dicationic thiophene-based oligomers - A study by first-principle methods}, + Volume = {79}, + Year = {2008}} + +@article{Fab06b, + Author = {Fabian, J. and Komiha, N. and Linguerri, R. and Rosmus, P.}, + Date-Added = {2013-01-18 09:17:04 +0000}, + Date-Modified = {2013-01-18 09:17:53 +0000}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Number = {1-3}, + Pages = {63--69}, + Title = {The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory}, + Volume = {801}, + Year = {2006}} + +@article{Hue08, + Author = {Huenerbein, R. and Grimme, S.}, + Date-Added = {2013-01-17 21:55:06 +0000}, + Date-Modified = {2013-01-17 21:55:54 +0000}, + Journal = {Chem. Phys.}, + Pages = {362-371}, + Title = {Time-dependent density functional study of excimers and exciplexes of organic molecules}, + Volume = {343}, + Year = {2008}} + +@article{Nak06, + Author = {Nakata, A. and Imamura, A. and Otsuka, Y. and Nakai, H.}, + Date-Added = {2013-01-17 21:44:38 +0000}, + Date-Modified = {2013-01-17 21:45:21 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {094105}, + Title = {Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional}, + Volume = {124}, + Year = {2006}} + +@article{Toz99, + Author = {Tozer, D. J. and Handy, N. C.}, + Date-Added = {2013-01-17 21:25:05 +0000}, + Date-Modified = {2013-01-17 21:26:51 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {106--113}, + Title = {Excitation energies of benzene from Kohn-Sham theory}, + Volume = {20}, + Year = {1999}} + +@article{Mat01c, + Author = {Matsuzawa, N. N. and Ishitani, A. and Dixon, D. A. and Uda, T.}, + Date-Added = {2013-01-17 19:40:54 +0000}, + Date-Modified = {2013-01-17 19:41:57 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {4953--4962}, + Title = {Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region}, + Volume = {105}, + Year = {2001}} + +@article{Gru01b, + Author = {Gr\"uning, M. and Gritsenko, O. V. and van Gisbergen, S. J. A. and Baerends, E. J.}, + Date-Added = {2013-01-17 18:51:27 +0000}, + Date-Modified = {2013-01-17 18:53:08 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {652--660}, + Volume = {114}, + Year = {2001}} + +@article{Han99, + Author = {Handy, N. C. and Tozer, D. J.}, + Date-Added = {2013-01-17 18:49:38 +0000}, + Date-Modified = {2013-01-17 18:50:44 +0000}, + Journal = {J. Comput. Chem.}, + Pages = {106--}, + Volume = {20}, + Year = {1999}} + +@article{Del03, + Author = {Della Sala, F. and G\"orling, A.}, + Date-Added = {2013-01-17 18:41:21 +0000}, + Date-Modified = {2013-01-17 18:42:30 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {131--138}, + Title = {Excitation Energies of Molecules by Time-Dependent Density Functional Theory Based on Effective Exact Exchange Kohn--Sham Potentials}, + Volume = {91}, + Year = {2003}} + +@article{Sch00c, + Author = {Schipper, P. R. T. and Gritsenko, O. V. and van Gisbergen, S. J. A. and Baerends, E. J.}, + Date-Added = {2013-01-17 18:38:43 +0000}, + Date-Modified = {2013-01-17 18:41:03 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {1344--1352}, + Title = {Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials}, + Volume = {112}, + Year = {2000}} + +@article{Ise12, + Author = {Isegawa, Miho and Peverati, Roberto and Truhlar, Donald G.}, + Date-Added = {2013-01-17 15:50:18 +0000}, + Date-Modified = {2016-01-06 13:06:50 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244104}, + Title = {Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies}, + Volume = {137}, + Year = {2012}} + +@article{Yan11, + Author = {Yang, K. and Peverati, R. and Truhlar, D. G. and Valero, R.}, + Date-Added = {2013-01-17 14:58:38 +0000}, + Date-Modified = {2013-01-21 08:36:34 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {044118}, + Title = {Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time- dependent DFT}, + Volume = {135}, + Year = {2011}} + +@article{Liu11d, + Author = {Liu, J. and Liang, W. Z.}, + Date-Added = {2013-01-17 13:37:15 +0000}, + Date-Modified = {2018-01-16 10:20:45 +0000}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184111}, + Title = {Analytical Approach for the Excited-State Hessian in Time-Dependent Density Functional Theory: Formalism, Implementation, and Performance}, + Volume = {135}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Cha06c, + Author = {Champagne, B. and Guillaume, M. and Zutterman, F.}, + Date-Added = {2013-01-17 12:47:21 +0000}, + Date-Modified = {2013-01-17 12:48:00 +0000}, + Journal = {Chem. 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Quantum Chem.}, + Pages = {789--800}, + Title = {Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models}, + Volume = {112}, + Year = {2011}} + +@article{Bok12, + Author = {Bokarev, S. I. and Bokareva, O. S. and Kuhn, O.}, + Date-Added = {2013-01-17 08:44:22 +0000}, + Date-Modified = {2013-01-17 08:45:11 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {214305}, + Title = {Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+}, + Volume = {136}, + Year = {2012}} + +@article{Val12, + Author = {Valieve, R. R. and Cherepanov, P. and Artyukhov, V. Y. and Sundholm, D.}, + Date-Added = {2013-01-17 08:41:55 +0000}, + Date-Modified = {2013-01-17 08:42:41 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {11508--11517}, + Title = {Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin}, + Volume = {14}, + Year = {2012}} + +@article{Liu10, + Author = {Liu, F. and Gan, Z. and Shao, Y. and Hsu, C. P. and Dreuw, A. and Head-Gordon, M. and Miller, B. T. and Brooks, B. R. and Yu, J. G. and Furlani, T. R. and Kong, J.}, + Date-Added = {2013-01-17 08:29:17 +0000}, + Date-Modified = {2017-04-26 13:07:04 +0000}, + Journal = {Mol. Phys.}, + Number = {19--20}, + Pages = {2791--2800}, + Title = {A Parallel Implementation of the Analytic Nuclear Gradient for Time-Dependent Density Functional Theory Within the Tamm--Dancoff Approximation}, + Volume = {108}, + Year = {2010}} + +@article{Shu10, + Author = {Shukla, M. K. and Leszczynski, J.}, + Date-Added = {2013-01-17 08:21:26 +0000}, + Date-Modified = {2013-01-17 08:22:04 +0000}, + Journal = {Mol. Phys.}, + Number = {21--23}, + Pages = {3131--3146}, + Title = {Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study}, + Volume = {108}, + Year = {20010}} + +@article{Tap09, + Author = {Tapavicza, E. and Tavernelli, I. and Rothlisberger, U.}, + Date-Added = {2013-01-17 08:11:00 +0000}, + Date-Modified = {2013-01-17 08:11:30 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {9595--9602}, + Title = {Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor-Acceptor Molecule}, + Volume = {113}, + Year = {2009}} + +@article{Ang09, + Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.}, + Date-Added = {2013-01-17 08:08:43 +0000}, + Date-Modified = {2018-04-25 09:01:00 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {287--298}, + Title = {A Multireference $n$-electron Valence State Perturbation Theory Study of the Electronic Spectrum of $s$-tetrazine}, + Volume = {123}, + Year = {2009}} + +@article{Kin08, + Author = {King, R. A.}, + Date-Added = {2013-01-17 07:56:47 +0000}, + Date-Modified = {2013-01-17 07:57:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {5727--5733}, + Title = {On the Accuracy of Computed Excited-State Dipole Moments}, + Volume = {112}, + Year = {2008}} + +@article{Kur07, + Author = {Kurashige, Y. and Nakajima, T. and Kurashige, S. and Hirao, K. and Nishikitani, Y.}, + Date-Added = {2013-01-17 07:51:04 +0000}, + Date-Modified = {2013-01-17 07:51:55 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {5544--5548}, + Title = {Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells}, + Volume = {111}, + Year = {2007}} + +@article{Aqu06, + Author = {Aquino, A. J. A. and Barbatti, M. and Lischka, H.}, + Date-Added = {2013-01-17 07:48:59 +0000}, + Date-Modified = {2013-01-17 07:49:33 +0000}, + Journal = {ChemPhysChem}, + Pages = {2089--2096}, + Title = {Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study}, + Volume = {7}, + Year = {2006}} + +@article{Ima06, + Author = {Imamura, A. and Nakai, H.}, + Date-Added = {2013-01-16 19:49:00 +0000}, + Date-Modified = {2013-01-16 19:49:50 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {297--303}, + Volume = {419}, + Year = {2006}} + +@article{Zha98, + Author = {Zhang, Y. and Yang, W.}, + Date-Added = {2013-01-16 19:46:42 +0000}, + Date-Modified = {2013-01-16 19:47:14 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {890--890}, + Title = {Comment on ``Generalized Gradient Approximation Made Simple''}, + Volume = {80}, + Year = {1998}} + +@article{Men05, + Author = {Menconi, G. and Kaltsoyannis, N.}, + Date-Added = {2013-01-16 19:44:19 +0000}, + Date-Modified = {2013-01-16 19:44:58 +0000}, + Journal = {Chem. Phys. Lett.}, + Pages = {64--68}, + Title = {Time dependent DFT study of the electronic transition energies of RuO(4)and OsO4}, + Volume = {415}, + Year = {2005}} + +@article{Wan12, + Author = {Wanko, M. and Garcia-Risueno, P. and Rubio, A.}, + Date-Added = {2013-01-16 19:28:22 +0000}, + Date-Modified = {2013-01-16 19:29:25 +0000}, + Journal = {Phys. Status Solidi B}, + Number = {2}, + Pages = {392--400}, + Title = {Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods}, + Volume = {249}, + Year = {2012}} + +@article{Sza12b, + Author = {Szalay, P. G. and Watson, T. and Perera, A. and Lotrich, V. F. and Fogarasi, G. and Bartlett, R. J.}, + Date-Added = {2013-01-16 19:07:38 +0000}, + Date-Modified = {2013-01-16 19:08:41 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {35}, + Pages = {8851--8860}, + Title = {Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases}, + Volume = {116}, + Year = {2012}} + +@article{Leu94, + Author = {van Leeuwen, R. and Baerends, E. J.}, + Date-Added = {2013-01-16 19:00:04 +0000}, + Date-Modified = {2013-01-16 19:03:04 +0000}, + Journal = {Phys. Rev. A}, + Pages = {2421--2431}, + Volume = {49}, + Year = {1194}} + +@article{Cas98, + Author = {Casida, M. E. and Jamorski, C. and Casida, K. C. and Salahub, D. R.}, + Date-Added = {2013-01-16 18:58:57 +0000}, + Date-Modified = {2013-01-16 19:02:26 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {4439--4449}, + Title = {Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold}, + Volume = {108}, + Year = {1998}} + +@article{Guo12, + Author = {Guo, H. B. and He, F. and Gu, B. and Liang, L. and Smith, J.C.}, + Date-Added = {2013-01-16 18:29:54 +0000}, + Date-Modified = {2013-01-16 18:30:42 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {11870--11879}, + Title = {Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives}, + Volume = {116}, + Year = {2012}} + +@article{Dev12, + Author = {Dev, P. and Agrawal, S. and English, N. J.}, + Date-Added = {2013-01-16 16:40:41 +0000}, + Date-Modified = {2013-01-16 16:41:22 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {224301}, + Title = {Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes}, + Volume = {136}, + Year = {2012}} + +@article{Pea12, + Author = {Peach, Michael J. G. and Tozer, David J.}, + Date-Added = {2013-01-16 15:54:08 +0000}, + Date-Modified = {2013-01-16 15:54:41 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {39}, + Pages = {9783---9789}, + Title = {Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT}, + Volume = {116}, + Year = {2012}} + +@article{Sau11, + Author = {Sauri, V. and Serrano-Andr\`es, L. and Moughal Shahi, A. R. and Gagliardi, L. and Vancoillie, S. and Pierloot, K.}, + Date-Added = {2013-01-16 12:31:29 +0000}, + Date-Modified = {2013-01-16 12:32:43 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {153--168}, + Title = {Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study}, + Volume = {7}, + Year = {2011}} + +@article{Ngu11, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-16 12:06:55 +0000}, + Date-Modified = {2013-01-16 12:07:36 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {074109}, + Title = {The performance and relationship among range-separated schemes for density functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Gon12, + Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.}, + Date-Added = {2013-01-16 10:10:59 +0000}, + Date-Modified = {2013-01-16 10:11:32 +0000}, + Journal = {ChemPhysChem}, + Pages = {28--51}, + Title = {Progress and Challenges in the Calculation of Electronic Excited States}, + Volume = {13}, + Year = {2012}} + +@article{Kup13, + Abstract = { The excitation energies and gradients in the ground and the first excited state of a novel donor--(Ï€-bridge)--acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with an increased amount of exact exchange provide the best estimation of the ground and excited state properties. While B3LYP fails to predict the excitation energies due to its intrinsic problems in describing charge transfer (CT) states, the long-range corrected CAM-B3LYP and M06-2X functionals deliver good agreement with the experimental UV/vis absorption spectrum. The calculation of resonance Raman intensity patterns is used to discern which ground and excited state gradients are best. The results clearly evidence that both CAM-B3LYP and RASSCF excited state gradients and energies in combination with CAM-B3LYP ground state gradients are appropriate to describe the CT state of this push--pull chromophore. }, + Author = {Kupfer, Stephan and Guthmuller, Julien and Gonz{\'a}lez, Leticia}, + Date-Added = {2013-01-16 10:01:44 +0000}, + Date-Modified = {2013-01-16 10:01:58 +0000}, + Doi = {10.1021/ct3009057}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct3009057}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {543-554}, + Title = {An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor--Acceptor Dye Assisted by Resonance Raman Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Volume = {9}, + Year = {2013}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct3009057}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct3009057}} + +@article{Ngu10, + Author = {Nguyen, K. A. and Day, P. N. and Pachter, R.}, + Date-Added = {2013-01-15 21:17:29 +0000}, + Date-Modified = {2013-01-15 21:18:18 +0000}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2247--2255}, + Title = {Analytical Energy Gradients of Coulomb- Attenuated Time-Dependent Density Functional Methods for Excited States}, + Volume = {110}, + Year = {2010}} + +@article{Cra08, + Author = {Crawford, T. D. and Stephens, P. J.}, + Date-Added = {2013-01-15 21:02:15 +0000}, + Date-Modified = {2013-01-15 21:02:53 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {6}, + Pages = {1339--1345}, + Title = {Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules}, + Volume = {112}, + Year = {2008}} + +@article{Bat12, + Author = {Bates, J. E. E. and Furche, F.}, + Date-Added = {2013-01-15 20:46:04 +0000}, + Date-Modified = {2013-01-15 20:46:44 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Title = {Harnessing the meta-generalized gradient approximation for time-dependent density functional theory}, + Volume = {137}, + Year = {2012}} + +@article{Tao08, + Author = {Tao, J. and Tretiak, S. and Zhu, J. X.}, + Date-Added = {2013-01-15 19:55:38 +0000}, + Date-Modified = {2013-01-15 19:56:41 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084110}, + Title = {Performance of a nonempirical meta--generalized gradient approximation density functional for excitation energies}, + Volume = {128}, + Year = {2008}} + +@article{Zha07b, + Author = {Zhang, G. and Musgrave, C. B.}, + Date-Added = {2013-01-15 19:48:17 +0000}, + Date-Modified = {2013-01-15 19:49:00 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {1554--1561}, + Title = {Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations}, + Volume = {111}, + Year = {2007}} + +@article{Ste12, + Author = {Stendardo, E. and Ferrer, F. A. and Santoro, F. and Improta, R.}, + Date-Added = {2013-01-15 15:22:47 +0000}, + Date-Modified = {2013-01-15 15:23:31 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {4483--4493}, + Title = {Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations}, + Volume = {8}, + Year = {2012}} + +@article{Kit12, + Author = {Kityk, A. V.}, + Date-Added = {2013-01-15 15:08:22 +0000}, + Date-Modified = {2013-01-15 15:09:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {3048--3055}, + Title = {Absorption and Fluorescence Spectra of Heterocyclic Isomers from Long-Range-Corrected Density Functional Theory in Polarizable Continuum Approach}, + Volume = {116}, + Year = {2012}} + +@article{Sza12, + Author = {Szalay, P. G. and Watson, T. and Perera, A. and Lotrich, V. F. and Bartlett, R. J.}, + Date-Added = {2013-01-15 14:53:58 +0000}, + Date-Modified = {2013-01-15 14:55:10 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {6702--6710}, + Title = {Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck--Condon Region}, + Volume = {116}, + Year = {2012}} + +@article{Tim08, + Author = {Timerghazin, Q. K. and Carlson, H. J. and Liang, C. and Campbell, R. E. and Brown, A.}, + Date-Added = {2013-01-15 14:45:36 +0000}, + Date-Modified = {2013-01-15 14:46:36 +0000}, + Journal = {J. Phys. Chem. B}, + Pages = {2533--2541}, + Title = {Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores}, + Volume = {112}, + Year = {2008}} + +@article{Hel08, + Author = {Hellweg, A. and Gr\"un, S. A. and H\"attig, C.}, + Date-Added = {2013-01-15 14:29:02 +0000}, + Date-Modified = {2017-04-26 13:09:34 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4119--4127}, + Title = {Benchmarking the Performance of Spin-Component Scaled CC2 in Ground and Electronically Excited States}, + Volume = {10}, + Year = {2008}} + +@article{Ino08, + Abstract = {Subporphyrin is a ring-contracted porphyrin congener consisting of three pyrrolic subunits domed in a C3 symmetric bowl arrangement. Subporphyrin had long been elusive until the first synthesis of tribenzosubporphine in 2006. Shortly after{,} synthetic protocols of subpyriporphyrin{,} meso-aryl-substituted subporphyrins{,} and meso-aryl substituted subchlorins were developed. Subporphyrins display interesting properties including distinct aromaticity arising from 14[small pi]-electronic conjugation{,} green fluorescence{,} and strong influences of meso-aryl substituents on the electronic network of the macrocycle. Besides the rational synthetic routes{,} an unexpected route to a specific subporphyrin from a [32]heptaphyrin(1.1.1.1.1.1.1) was discovered via a thermal extrusion reaction upon Cu(ii)-B(iii) cooperative metallation. In this Perspective{,} we review recent progress on subporphyrin chemistry and unprecedented ring-splitting reactions of medium size expanded porphyrins that are triggered upon metallation.}, + Author = {Inokuma, Yasuhide and Osuka, Atsuhiro}, + Date-Added = {2013-01-11 12:11:26 +0000}, + Date-Modified = {2013-01-11 12:11:29 +0000}, + Doi = {10.1039/B719808F}, + Issue = {19}, + Journal = {Dalton Trans.}, + Pages = {2517-2526}, + Publisher = {The Royal Society of Chemistry}, + Title = {Subporphyrins: emerging contracted porphyrins with aromatic 14[small pi]-electronic systems and bowl-shaped structures: rational and unexpected synthetic routes}, + Url = {http://dx.doi.org/10.1039/B719808F}, + Volume = {0}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B719808F}} + +@article{Par12, + Abstract = { Porphyrins are tetrapyrrolic 18 Ï€ electron conjugated macrocycles with wide applications that range from materials to medicine. Expanded porphyrins, synthetic analogues of porphyrins that contain more than 18 Ï€ electrons in the conjugated pathway, have an increased number of pyrroles or other heterocyles or multiple meso-carbon bridges. The expanded porphyrins have attracted tremendous attention because of unique features such as anion binding or transport that are not present in porphyrins. Expanded porphyrins exhibit wide applications that include their use in the coordination of large metal ions, as contrasting agents in magnetic resonance imaging (MRI), as sensitizers for photodynamic therapy (PDT) and as materials for nonlinear optical (NLO) studies. Pentaphyrin 1, sapphyrin 2, and smaragdyrin 3 are expanded porphyrins that include five pyrroles or heterocyclic rings. They differ from each other in the number of bridging carbons and direct bonds that connect the five heterocyclic rings. Sapphyrins were the first stable expanded porphyrins reported in the literature and remain one of the most extensively studied macrocycles. The strategies used to synthesize sapphyrins are well established, and these macrocycles are versatile anion binding agents. They possess rich porphyrin-like coordination chemistry and have been used in diverse applications. This Account reviews developments in smaragdyrin chemistry. Although smaragdyrins were discovered at the same time as sapphyrins, the chemistry of smaragdyrins remained underdeveloped because of synthetic difficulties and their comparative instability. Earlier efforts resulted in the isolation of stable β-substituted smaragdyrins and meso-aryl isosmaragdyrins. Recently, researchers have synthesized stable meso-aryl smaragdyrins by [3 + 2] oxidative coupling reactions. These results have stimulated renewed research interest in the exploration of these compounds for anion and cation binding, energy transfer, fluorescent sensors, and their NLO properties. Recently reported results on smaragdyrin macrocycles have set the stage for further synthetic studies to produce stable meso-aryl smaragdyrins with different inner cores to study their properties and potential for various applications. }, + Author = {Pareek, Yogita and Ravikanth, M. and Chandrashekar, T. K.}, + Date-Added = {2013-01-11 12:04:27 +0000}, + Date-Modified = {2013-11-25 11:25:21 +0000}, + Doi = {10.1021/ar300136s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ar300136s}, + Journal = {Acc. Chem. Res.}, + Number = {10}, + Pages = {1801-1816}, + Title = {Smaragdyrins: Emeralds of Expanded Porphyrin Family}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Volume = {45}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ar300136s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ar300136s}} + +@article{Roz13, + Author = {Roznyatovskiy, V. V. and Lee, C. H. and Sessler, J. L.}, + Date-Added = {2013-01-11 12:01:06 +0000}, + Date-Modified = {2013-01-11 12:01:53 +0000}, + Journal = {Chem. Soc. Rev.}, + Pages = {10.1039/C2CS35418G}, + Title = {Ï€-Extended isomeric and expanded porphyrins}, + Year = {2013}} + +@article{Esn13, + Author = {Esnal, I. and Banuelos, J. and Lopez Arbeloa, I. and Costela, A. and Garcia-Moreno, I. and Garzon, M. and Agarrabeitia, A. R. and Ortis, M. J.}, + Date-Added = {2013-01-04 18:20:01 +0000}, + Date-Modified = {2013-01-04 18:21:41 +0000}, + Journal = {RSC Adv.}, + Pages = {1547--1556}, + Title = {Nitro and amino BODIPYS: crucial substituents to modulate their photonic behavior}, + Volume = {3}, + Year = {2013}} + +@article{Wan13, + Author = {Wang, B. and Li, P. and Yu, F. and Song, P. and Sun, X. and Yang, S. and Lou, Z. and Han, K.}, + Date-Added = {2013-01-04 18:17:36 +0000}, + Date-Modified = {2013-01-04 18:18:25 +0000}, + Journal = {Chem. Commun.}, + Pages = {1014--1016}, + Title = {A reversible fluorescence probe based on Se--BODIPY for the redox cycle between HClO oxidative stress and H2S repair in living cells}, + Volume = {49}, + Year = {2013}} + +@article{Swa13, + Author = {Swamy P, C. A. and Mukherjee, P. and Thilafae, P.}, + Date-Added = {2013-01-04 18:14:52 +0000}, + Date-Modified = {2013-02-11 20:22:42 +0000}, + Journal = {Chem. Commun.}, + Pages = {993--995}, + Title = {Dual emissive borane--BODIPY dyads: molecular conformation control over electronic properties and fluorescence response towards fluoride ions}, + Volume = {49}, + Year = {2013}} + +@article{Ni13, + Author = {Ni, Y. and Zeng, W. and Huang, K. W. and Wu, J.}, + Date-Added = {2013-01-04 18:13:01 +0000}, + Date-Modified = {2013-02-11 15:31:38 +0000}, + Journal = {Chem. Commun.}, + Pages = {1217--1219}, + Title = {Benzene-fused BODIPYs: synthesis and the impact of fusion mode}, + Volume = {49}, + Year = {2013}} + +@article{Wak13, + Author = {Wakamiya, A. and Murakami, T. and Yamaguchi, S.}, + Date-Added = {2012-12-17 14:38:40 +0000}, + Date-Modified = {2013-02-07 19:14:20 +0000}, + Journal = {Chem. Sci.}, + Pages = {1002--1007}, + Title = {Benzene-fused BODIPY and fully-fused BODIPY dimer: impacts of the ring-fusing at the b bond in the BODIPY skeleton}, + Volume = {4}, + Year = {2013}} + +@article{Jia12b, + Author = {Jiang, X. D. and Zhang, H. and Zhang, Y. and Zhao, W.}, + Date-Added = {2012-12-17 09:19:00 +0000}, + Date-Modified = {2012-12-17 09:19:42 +0000}, + Journal = {Tetrahedron}, + Pages = {9795--9801}, + Title = {Development of non-symmetric thiophene-fused BODIPYs}, + Volume = {68}, + Year = {2012}} + +@article{Pam12, + Author = {Pamuk, M. and Algi, F.}, + Date-Added = {2012-12-17 09:10:44 +0000}, + Date-Modified = {2012-12-17 09:11:08 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {7010--7012}, + Title = {Synthesis of a novel on/off fluorescent cadmium(II) probe}, + Volume = {53}, + Year = {2012}} + +@article{Mad13, + Author = {Madhu, S. and Kumar Basu, S. and Jadhav, S. and Ravikanth, M.}, + Date-Added = {2012-12-17 09:08:13 +0000}, + Date-Modified = {2012-12-17 09:09:06 +0000}, + Journal = {Analyst}, + Pages = {299--306}, + Title = {3,5-Diformyl-borondipyrromethene for selective detection of cyanide anion}, + Volume = {138}, + Year = {2013}} + +@article{Poi12b, + Author = {Poirel, A. and De Nicola, A. and Ziessel, R.}, + Date-Added = {2012-12-17 08:56:25 +0000}, + Date-Modified = {2012-12-17 08:57:08 +0000}, + Journal = {Org. Lett.}, + Number = {22}, + Pages = {5696--5699}, + Title = {Oligothienyl-BODIPYs: Red and Near-Infrared Emitters}, + Volume = {14}, + Year = {2012}} + +@misc{zzz-BO-4, + Date-Added = {2012-12-16 10:36:45 +0000}, + Date-Modified = {2012-12-16 10:38:42 +0000}, + Note = {The state-specific calculation with the copper structure did not converged to physically meaningful results, showing the limits of our approach in the present case.}} + +@article{Sha13, + Author = {Shandura, M. P. and Yakubovskyi, V. P. and Kovtun, Y. P.}, + Date-Added = {2012-12-13 10:36:09 +0000}, + Date-Modified = {2013-02-11 15:32:14 +0000}, + Journal = {Org. Biomol. Chem.}, + Note = {doi: 10.1039/C2OB27004H}, + Pages = {835--841}, + Title = {3,5-Bis(acetaldehyde) substituted BODIPY}, + Volume = {11}, + Year = {2013}} + +@misc{zzz-BO-2, + Date-Added = {2012-12-11 07:59:47 +0000}, + Date-Modified = {2012-12-11 07:59:47 +0000}, + Note = {Determined from vertical absorption calculations at the PCM(SS,neq) level. The anionic form does not significantly emit experimentally so that one cannot determine a neaningful experimental AFCP reference.}} + +@article{zzz, + Date-Added = {2012-12-11 07:59:36 +0000}, + Date-Modified = {2012-12-11 07:59:40 +0000}} + +@article{Cos04, + Author = {Coskun, A. and Akkaya, E. U.}, + Date-Added = {2012-12-11 07:40:53 +0000}, + Date-Modified = {2012-12-13 16:25:56 +0000}, + Journal = {Tetrahedron Lett.}, + Pages = {4947--4949}, + Title = {Difluorobora-s-diazaindacene dyes as highly selective dosimetric reagents for fluoride anions}, + Volume = {45}, + Year = {2004}} + +@article{Gul12, + Author = {R. Guliyev and S. Ozturk and E. Sahin and E. U. Akkaya}, + Date-Added = {2012-12-11 07:39:24 +0000}, + Date-Modified = {2012-12-11 07:39:32 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {6}, + Pages = {1528--1531}, + Title = {Expanded Bodipy Dyes: Anion Sensing Using a Bodipy Analog with an Additinal Difluoroboron Bridge}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@article{Web12, + Abstract = {Four linear {\oe}{\"A}-conjugated systems with 1,3-diethyl-1,3,2-benzodiazaborolyl [C6H4(NEt)2B] as a {\oe}{\"A}-donor at one end and dimesitylboryl (BMes2) as a {\oe}{\"A}-acceptor at the other end were synthesized. These unusual push‚{\"A}{\`\i}pull systems contain phenylene ({\^O}£{\o}1,4-C6H4{\^O}£{\o}; 1), biphenylene ({\^O}£{\o}4,4‚{\"A}≤-(1,1‚{\"A}≤-C6H4)2{\^O}£{\o}; 2), thiophene ({\^O}£{\o}2,5-C4H2S{\^O}£{\o}; 3), and dithiophene ({\^O}£{\o}5,5‚{\"A}≤-(2,2‚{\"A}≤-C4H2S)2{\^O}£{\o}; 4) as {\oe}{\"A}-conjugated bridges and different types of three-coordinate boron moieties serving as both {\oe}{\"A}-donor and {\oe}{\"A}-acceptor. Molecular structures of 2, 3, and 4 were determined by single-crystal X-ray diffraction. Photophysical studies on these systems reveal blue-green fluorescence in all compounds. The Stokes shifts for 1, 2, and 3 are notably large at 7820‚{\"A}{\`\i}9760‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 5430‚{\"A}{\`\i}6210‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane, whereas the Stokes shift for 4 is significantly smaller at 5510‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in THF and 2450‚{\"A}{\"O}cm‚{\`a}{\'\i}1 in cyclohexane. Calculations on model systems 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤ show the HOMO to be mainly diazaborolyl in character and the LUMO to be dominated by the empty p orbital at the boron atom of the BMes2 group. However, there are considerable dithiophene bridge contributions to both orbitals in 4‚{\"A}≤. From the experimental data and MO calculations, the {\oe}{\"A}-electron-donating strength of the 1,3-diethyl-1,3,2-benzodiazaborolyl group was found to lie between that of methoxy and dimethylamino groups. TD-DFT calculations on 1‚{\"A}≤‚{\"A}{\`\i}4‚{\"A}≤, using B3LYP and CAM-B3LYP functionals, provide insight into the absorption and emission processes. B3LYP predicts that both the absorption and emission processes have strong charge-transfer character. CAM-B3LYP which, unlike B3LYP, contains the physics necessary to describe charge-transfer excitations, predicts only a limited amount of charge transfer upon absorption, but somewhat more upon emission. The excited-state (S1) geometries show the borolyl group to be significantly altered compared to the ground-state (S0) geometries. This borolyl group reorganization in the excited state is believed to be responsible for the large Stokes shifts in organic systems containing benzodiazaborolyl groups in these and related compounds.}, + Author = {Weber, Lothar and Eickhoff, Daniel and Marder, Todd B. and Fox, Mark A. and Low, Paul J. and Dwyer, Austin D. and Tozer, David J. and Schwedler, Stefanie and Brockhinke, Andreas and Stammler, Hans-Georg and Neumann, Beate}, + Date-Added = {2012-12-04 14:43:20 +0000}, + Date-Modified = {2012-12-04 14:43:32 +0000}, + Doi = {10.1002/chem.201102059}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {charge transfer, density functional calculations, diazaborole, donor‚{\"A}{\`\i}acceptor systems, luminescence}, + Number = {5}, + Pages = {1369--1382}, + Publisher = {WILEY-VCH Verlag}, + Title = {Experimental and Theoretical Studies on Organic D-{\oe}{\"A}-A Systems Containing Three-Coordinate Boron Moieties as both {\oe}{\"A}-Donor and {\oe}{\"A}-Acceptor}, + Url = {http://dx.doi.org/10.1002/chem.201102059}, + Volume = {18}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201102059}} + +@article{Zho12, + Author = {Zhou, P. and Liu, J. and Yang, S. and Chen, J. and Han, K. and He, G.}, + Date-Added = {2012-12-04 14:37:47 +0000}, + Date-Modified = {2012-12-04 14:40:39 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15191--15198}, + Title = {The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives}, + Volume = {14}, + Year = {2012}} + +@article{Yoo08, + Author = {Yoo, S. and Zahariev, F. and Sok, S. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JCP, + Pages = {144112}, + Title = {Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach}, + Volume = {129}, + Year = {2008}} + +@article{DeF11, + Author = {DeFusco, A. and Minezawa, N. and Slipchenko, L.V. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:21:24 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {17}, + Pages = {2184--2192}, + Title = {Modeling solvent effects on electronic excited states}, + Volume = {2}, + Year = {2011}} + +@article{Sok11, + Author = {Sok, S. and Willow, S.Y. and Zahariev, F. and Gordon, M.S.}, + Date-Added = {2012-12-04 13:20:06 +0000}, + Date-Modified = {2012-12-04 13:20:06 +0000}, + Journal = JPCA, + Number = {35}, + Pages = {9801--9809}, + Title = {Solvent-Induced Shift of the Lowest Singlet $\pi$→ $\pi$* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method}, + Volume = {115}, + Year = {2011}} + +@article{Van10, + Author = {Vanommeslaeghe, K. and Hatcher, E. and Acharya, C. and Kundu, S. and Zhong, S. and Shim, J. and Darian, E. and Guvench, O. and Lopes, P. and Vorobyov, I. and others}, + Date-Added = {2012-12-04 13:04:46 +0000}, + Date-Modified = {2012-12-04 13:04:54 +0000}, + Journal = JCC, + Number = {4}, + Pages = {671--690}, + Title = {CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields}, + Volume = {31}, + Year = {2010}} + +@article{Lop12, + Abstract = { The sensitivity of vibronic calculations to electronic structure methods and basis sets is explored and compared to accurate relative intensities of the vibrational bands of phenylacetylene in the S1(A1B2) ↠S0(X1A1) transition. To provide a better measure of vibrational band intensities, the spectrum was recorded by cavity ringdown absorption spectroscopy up to energies of 2000 cm--1 above the band origin in a slit jet sample. The sample rotational temperature was estimated to be about 30 K, but the vibrational temperature was higher, permitting the assignment of many vibrational hot bands. The vibronic structure of the electronic transition was simulated using a combination of time-dependent density functional theory (TD-DFT) electronic structure codes, Franck--Condon integral calculations, and a second-order vibronic model developed previously [Johnson, P. M.; Xu, H. F.; Sears, T. J. J. Chem. Phys.2006, 125, 164331]. The density functional theory (DFT) functionals B3LYP, CAM-B3LYP, and LC-BLYP were explored. The long-range-corrected functionals, CAM-B3LYP and LC-BLYP, produced better values for the equilibrium geometry transition moment, but overemphasized the vibronic coupling for some normal modes, while B3LYP provided better-balanced vibronic coupling but a poor equilibrium transition moment. Enlarging the basis set made very little difference. The cavity ringdown measurements show that earlier intensities derived from resonance-enhanced multiphoton ionization (REMPI) spectra have relative intensity errors. }, + Author = {Lopez, Gary V. and Chang, Chih-Hsuan and Johnson, Philip M. and Hall, Gregory E. and Sears, Trevor J. and Markiewicz, Beatrice and Milan, Mariana and Teslja, Alexey}, + Date-Added = {2012-12-04 12:53:42 +0000}, + Date-Modified = {2012-12-04 12:54:05 +0000}, + Doi = {10.1021/jp302936h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp302936h}, + Journal = {J. Phys. Chem. A}, + Number = {25}, + Pages = {6750-6758}, + Title = {What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1--S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp302936h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp302936h}} + +@article{Die03, + Author = {Dierdrich, C. and Grimme, S.}, + Date-Added = {2012-12-04 12:22:24 +0000}, + Date-Modified = {2013-01-17 07:37:39 +0000}, + Journal = {J. Phys. Chem. A}, + Pages = {2524--2539}, + Title = {Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra}, + Volume = {107}, + Year = {2003}} + +@article{Ozl09, + Author = {Ozlem, S. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:30 +0000}, + Date-Modified = {2012-12-04 06:59:30 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/ozlem_2009a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Photodynamic therapy}, + Owner = {bleguenn}, + Pages = {48-49}, + Timestamp = {2012.12.03}, + Title = {Thinking Outside the Silicon Box: Molecular AND Logic As an Additional Layer of Selectivity in Singlet Oxygen Generation for Photodynamic Therapy}, + Volume = {131}, + Year = {2009}} + +@article{Bur11d, + Author = {Bura, T. and Ziessel, R.}, + Comment = {P}, + Date-Added = {2012-12-04 06:59:23 +0000}, + Date-Modified = {2012-12-04 06:59:23 +0000}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bura_2011a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Dyes}, + Owner = {bleguenn}, + Pages = {3072-3075}, + Timestamp = {2011.07.18}, + Title = {Water-Soluble Phosphonate-Substituted BODIPY Derivatives with Tunable Emission Channels}, + Volume = {13}, + Year = {2011}} + +@article{Tah07, + Author = {Tahtaoui, C. and Thomas, C. and Rohmer, F. and Klotz, P. and Duportail, G. and M{\'e}ly, Y. and Bonnet, D. and Hibert, M.}, + Date-Added = {2012-12-04 06:59:18 +0000}, + Date-Modified = {2012-12-04 06:59:18 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/tahtaoui_2007a.pdf:PDF}, + Journal = {J. Org. Chem.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {269-272}, + Timestamp = {2012.12.03}, + Title = {Convenient Method To Access New 4,4-Dialkoxyand 4,4-Diaryloxy-diaza-s-indacene Dyes: Synthesis and Spectroscopic Evaluation}, + Volume = {72}, + Year = {2007}} + +@article{Oli10, + Author = {Olivier, J.-H. and Haefele, A. and Retailleau, P. and Ulrich, G. and Ziessel, R.}, + Date-Added = {2012-12-04 06:59:12 +0000}, + Date-Modified = {2012-12-04 06:59:12 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/olivier_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {408-411}, + Timestamp = {2012.12.03}, + Title = {Borondipyrromethene Dyes with Pentane-2,4-dione Anchors}, + Volume = {12}, + Year = {2010}} + +@article{Erb09, + Author = {Erbas, S. and Gorgulu, A. and Kocakusakogullari, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:59:04 +0000}, + Date-Modified = {2012-12-04 06:59:04 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/erbas_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Owner = {bleguenn}, + Pages = {4956-4958}, + Timestamp = {2012.12.03}, + Title = {Non-covalent functionalized SWNTs as delivery agents for novel Bodipy-based potential PDT sensitizers}, + Year = {2009}} + +@article{Flo12, + Author = {Florian, A. and Mayoral, M. J. and Stepanenko, V. and Fernandez, G.}, + Date-Added = {2012-12-04 06:58:57 +0000}, + Date-Modified = {2012-12-04 06:58:57 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/florian_2012a.pdf:PDF}, + Journal = {Chem. Eur. J.}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {14957-14961}, + Timestamp = {2012.12.03}, + Title = {Alternated Stacks of Nonpolar Oligo(p-phenyleneethynylene)-BODIPY** Systems}, + Volume = {18}, + Year = {2012}} + +@article{Bur12, + Author = {Bura, T. and Leclerc, N. and Fall, S. and Leveque, P. and Heiser, T. and Retailleau, P. and Rihn, S. and Mirloup, A. and Ziessel, R.}, + Date-Added = {2012-12-04 06:58:52 +0000}, + Date-Modified = {2012-12-04 07:00:51 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/bura_2012a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {17404-17407}, + Timestamp = {2012.11.28}, + Title = {High-Performance Solution-Processed Solar Cells and Ambipolar Behavior in Organic Field-Effect Transistors with Thienyl-BODIPY Scaffoldings}, + Volume = {134}, + Year = {2012}} + +@article{Lee10, + Author = {Lee, C. Y. and Hupp, J. T.}, + Date-Added = {2012-12-04 06:58:44 +0000}, + Date-Modified = {2012-12-04 06:58:44 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/lee_2010a.pdf:PDF}, + Journal = {Langmuir}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3760-3765}, + Timestamp = {2012.12.03}, + Title = {Dye Sensitized Solar Cells: TiO2 Sensitization with a Bodipy-Porphyrin Antenna System}, + Volume = {26}, + Year = {2010}} + +@article{Kol10, + Author = {Kolemen, S. and Cakmak, Y. and Erten-Ela, S. and Altay, Y. and Brendel, J. and Thelakkat, M. and Akkaya, E. U.}, + Date-Added = {2012-12-04 06:58:38 +0000}, + Date-Modified = {2012-12-04 06:58:38 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/kolemen_2010a.pdf:PDF}, + Journal = {Org. Lett.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {3812-3815}, + Timestamp = {2012.12.03}, + Title = {Solid-State Dye-Sensitized Solar Cells Using Red and Near-IR Absorbing Bodipy Sensitizers}, + Volume = {12}, + Year = {2010}} + +@article{Rou09b, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-12-04 06:58:33 +0000}, + Date-Modified = {2012-12-04 06:58:33 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/rousseau_2009b.pdf:PDF}, + Journal = {J. Mater. Chem.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {2298-2300}, + Timestamp = {2012.12.03}, + Title = {Multi-donor molecular bulk heterojunction solar cells: improving conversion efficiency by synergistic dye combinations}, + Volume = {19}, + Year = {2009}} + +@article{For09, + Author = {Forgie, J. C. and Skabara, P. J. and Stibor, I. and Vilela, F. and Vobecka, Z.}, + Date-Added = {2012-12-04 06:58:26 +0000}, + Date-Modified = {2012-12-04 06:58:26 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/forgie_2009a.pdf:PDF}, + Journal = {Chem. Mater.}, + Keywords = {Bodipy, Solar cells}, + Owner = {bleguenn}, + Pages = {1784-1786}, + Timestamp = {2012.12.03}, + Title = {New Redox Stable Low Band Gap Conjugated Polymer Based on an EDOT-BODIPY-EDOT Repeat Unit}, + Volume = {21}, + Year = {2009}} + +@article{Hat05, + Author = {Hattori, S. and Ohkubo, K. and Urano, Y. and Sunahara, H. and Nagano, T. and Wada, Y. and Tkachenko, N. V. and Lemmetyinen, H. and Fukuzumi, S.}, + Date-Added = {2012-12-04 06:58:14 +0000}, + Date-Modified = {2012-12-04 06:58:14 +0000}, + File = {:Users/bleguenn/bibliography/bodipy/hattori_2006a.pdf:PDF}, + Journal = {J. Phys. Chem. B}, + Keywords = {Bodipy}, + Owner = {bleguenn}, + Pages = {15368-15375}, + Timestamp = {2012.12.03}, + Title = {Charge Separation in a Nonfluorescent Donor-Acceptor Dyad Derived from Boron Dipyrromethene Dye, Leading to Photocurrent Generation}, + Volume = {109}, + Year = {2005}} + +@article{Car10d, + Author = {Caricato, M. and Trucks, G.W. and Frisch, M.J. and Wiberg, K.B.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:59 +0000}, + Journal = JCTC, + Number = {2}, + Pages = {456--466}, + Publisher = {ACS Publications}, + Title = {Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?}, + Volume = {7}, + Year = {2010}} + +@article{Car10c, + Author = {Caricato, M. and Vreven, T. and Trucks, G.W. and Frisch, M.J.}, + Date-Added = {2012-12-03 19:18:37 +0000}, + Date-Modified = {2012-12-03 19:18:49 +0000}, + Journal = JCTC, + Number = {1}, + Pages = {180--187}, + Title = {Oscillator strengths in ONIOM excited state calculations}, + Volume = {7}, + Year = {2010}} + +@article{And07, + Author = {Andrade, X. and Botti, S. and Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-12-03 18:37:06 +0000}, + Date-Modified = {2012-12-03 18:38:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {18}, + Pages = {184106}, + Title = {A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities}, + Volume = {126}, + Year = {2007}} + +@article{Goe09a, + Abstract = { Time-dependent double-hybrid density functional theory is applied to the calculation of the electronic circular dichroism (CD) spectra of molecules. The TD-B2PLYP method is based on vertical excitation energies obtained from its hybrid-GGA part B2LYP in a conventional TD-DFT linear response treatment and a CIS(D) type perturbation correction for these excited states. A new benchmark set of six representative organic molecules with a wide variety of different electronic character is introduced for this investigation. The simulated TD-B2PLYP spectra are compared to experiment and those computed with the TD-B2LYP (i.e., no CIS(D) correction) and TD-B3LYP methods. Vertical excitation energies at the perturbatively corrected level are, in the majority of cases, more accurate than, e.g., with TD-B3LYP. Relative band positions are also reproduced better. In one example, the high-energy CD bands are not computed with sufficient accuracy, which is attributed to an instability of the perturbation correction. Due to the inclusion of a large portion of ``exact'' exchange (53%) in B2PLYP, the spectra feature less artificially created excited states and CD bands than with TD-B3LYP. In all six examined cases, TD-B2PLYP gives qualitatively correct spectra, whereas the hybrid functionals sometimes show a more erratic behavior. Therefore, we can recommend the use of the new double-hybrid approach for the computation of CD and the prediction of absolute configurations of chiral molecules. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-12-03 18:25:09 +0000}, + Date-Modified = {2012-12-03 18:25:28 +0000}, + Doi = {10.1021/jp807366r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp807366r}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {767--776}, + Title = {Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp807366r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp807366r}} + +@article{Rud11, + Abstract = { A number of density functionals, including `pure' (nonhybrid) functionals, global hybrids, and range-separated hybrids, were used to calculate the electronic circular dichroism (CD) spectra of 10 tris-bidentate transition metal complexes. The results are compared to one another and to experimental CD spectra, in an effort to illustrate the shortcomings of particular approximations in time-dependent density functional theory (TDDFT). The use of an origin invariant formalism to calculate magnetic transition dipole moments with the help of gauge-including atomic orbitals (GIAOs) is also investigated. With valence basis sets of moderate flexibility, good agreement between GIAO results and rotatory strengths calculated from the dipole--velocity representation is obtained for selected test cases. Empirically broadened vertical CD spectra calculated with the global hybrid functionals B3LYP and PBE0 are found to agree overall the best with experimental CD spectra. }, + Author = {Rudolph, Mark and Autschbach, Jochen}, + Date-Added = {2012-12-03 18:08:47 +0000}, + Date-Modified = {2012-12-03 18:09:00 +0000}, + Doi = {10.1021/jp2093725}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2093725}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {14677-14686}, + Title = {Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2093725}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2093725}} + +@article{Fri12a, + Abstract = {An implementation of two-photon absorption matrix elements using the approximate second-order coupled-cluster singles and doubles model CC2 is presented. In this implementation we use the resolution-of-the-identity approximation for the two-electron repulsion integrals to reduce the computational cost. To avoid storage of large arrays we introduce in addition a numerical Laplace transformation of orbital energy denominators for the response of the doubles amplitudes. The error due to the numerical Laplace transformation is found to be negligible. Using this new implementation{,} we performed a series of benchmark calculations on substituted benzene and azobenzene derivatives to get reference values for TD-DFT results. We show that results obtained with the Coulomb-attenuated B3LYP functional are in reasonable agreement with the coupled-cluster results{,} whereas other density functionals which do not have a long-range correction give considerably less accurate results. Applications to the AF240 dye molecule and a weakly bound molecular tweezer complex demonstrate that this new RI-CC2 implementation allows for the first time to compute two-photon absorption cross sections with a correlated wave function method for molecules with more than 70 atoms and to apply this method for benchmarking TD-DFT calculations on molecules which are of particular relevance for experimental studies of two-photon absorption.}, + Author = {Friese, Daniel H. and Hattig, Christof and Ruud, Kenneth}, + Date-Added = {2012-12-03 17:32:49 +0000}, + Date-Modified = {2012-12-03 17:32:53 +0000}, + Doi = {10.1039/C1CP23045J}, + Issue = {3}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1175-1184}, + Publisher = {The Royal Society of Chemistry}, + Title = {Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation}, + Url = {http://dx.doi.org/10.1039/C1CP23045J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP23045J}} + +@article{Kni12, + Author = {S. Knippenberg and D. R. Rehn and M. Wormit and J. H. Starcke and I. L. Rusakova and A. B. Trofimov and A. Dreuw}, + Date-Added = {2012-12-03 17:31:04 +0000}, + Date-Modified = {2012-12-03 17:31:18 +0000}, + Doi = {10.1063/1.3682324}, + Eid = {064107}, + Journal = {J. Chem. Phys.}, + Keywords = {excited states; hydrogen compounds; molecule-photon collisions; organic compounds; photoexcitation; two-photon spectra; water}, + Number = {6}, + Numpages = {15}, + Pages = {064107}, + Publisher = {AIP}, + Title = {Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra}, + Url = {http://link.aip.org/link/?JCP/136/064107/1}, + Volume = {136}, + Year = {2012}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/136/064107/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3682324}} + +@article{Sre12, + Abstract = { For range-separated hybrid density functionals, the consequences of using system-specific range-separation parameters (γ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn--Sham density functional calculations satisfy the condition --εHOMO(N) = IP. For β-pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the γ ``tuning'' leads to improved results for β-pinene and the helicenes and does not do too much harm in other cases. }, + Author = {Srebro, Monika and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:16:10 +0000}, + Date-Modified = {2012-12-03 17:16:23 +0000}, + Doi = {10.1021/ct200764g}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200764g}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {245-256}, + Title = {Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200764g}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200764g}} + +@article{Sre11, + Abstract = { Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 104 deg cm2 dmol--1. The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation. }, + Author = {Srebro, Monika and Govind, Niranjan and de Jong, Wibe A. and Autschbach, Jochen}, + Date-Added = {2012-12-03 17:11:49 +0000}, + Date-Modified = {2012-12-03 17:12:01 +0000}, + Doi = {10.1021/jp2055409}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2055409}, + Journal = {J. Phys. Chem. A}, + Number = {40}, + Pages = {10930-10949}, + Title = {Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2055409}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2055409}} + +@article{Dup12, + Abstract = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Annote = {doi: 10.1021/jp211875r}, + Annote1 = {We assess the efficiency of density functionals for the description of UV?vis signatures of temporary anions featuring a three-electron two-center bond, along a representative set of systems ranging from (pseudo)dihalides to disulfide radical anions (dimethyl disulfide and lipoate). While BH\&HLYP and B3LYP have been predominantly applied to perform such simulations so far, we outline the significantly improved performance of several recently proposed functionals, including range-separated hybrids for the computation of these specific vertical transitions.}, + Author = {Dupont, C{\'e}line and Dumont, {\'E}lise and Jacquemin, Denis}, + Booktitle = {The Journal of Physical Chemistry A}, + Da = {2012/03/29}, + Date = {2012/02/29}, + Date-Added = {2012-12-03 17:10:16 +0000}, + Date-Modified = {2012-12-03 17:10:28 +0000}, + Doi = {10.1021/jp211875r}, + Isbn = {1089-5639}, + Journal = {J. Phys. Chem. A}, + Journal1 = {J. Phys. Chem. A}, + M3 = {doi: 10.1021/jp211875r}, + Month = {2012/12/03}, + Number = {12}, + Pages = {3237--3246}, + Publisher = {American Chemical Society}, + Title = {Superior Performance of Range-Separated Hybrid Functionals for Describing σ* â†ÏƒUV--Vis Signatures of Three-Electron Two-Center Anions}, + Ty = {JOUR}, + Url = {http://dx.doi.org/10.1021/jp211875r}, + Volume = {116}, + Year = {2012}, + Year1 = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp211875r}} + +@article{Zha13a, + Author = {Zhao, C. and Wang, X. and Cao, J. and Feng, P. and Zhang, J. and Zhang, Y. and Yang, Y. and Yang, Z.}, + Date-Added = {2012-12-02 11:06:47 +0000}, + Date-Modified = {2012-12-02 11:07:44 +0000}, + Journal = {Dyes Pigm.}, + Pages = {328--332}, + Title = {BODIPY-based sulfoxide: Synthesis, photophysical characterization and response to benzenethiols}, + Volume = {96}, + Year = {2013}} + +@article{Mar01, + Author = {Marques, M. A. L. and Castro, A. and Rubio, A.}, + Date-Added = {2012-11-27 20:36:22 +0000}, + Date-Modified = {2012-12-03 17:31:49 +0000}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3006--3014}, + Title = {Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory}, + Volume = {115}, + Year = {2001}} + +@article{Kor11, + Author = {Kornobis, K. and Kumar, N. and Wong, B. M. and Lodowski, P. and Jaworska, M. and Andruniow, T. and Ruud, K. and Kozlowski, P. M.}, + Date-Added = {2012-11-27 20:30:34 +0000}, + Date-Modified = {2012-11-27 20:31:39 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {7}, + Pages = {1280--1292}, + Title = {Electronically Excited States of Vitamin B-12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods}, + Volume = {115}, + Year = {2011}} + +@article{Gut11, + Author = {Guthmuller, J}, + Date-Added = {2012-11-27 20:29:16 +0000}, + Date-Modified = {2012-11-27 20:29:48 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1082--1089}, + Title = {Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol}, + Volume = {7}, + Year = {2011}} + +@article{Aqu11, + Author = {Aquino, A. J. A. and Nachtigallova, D. and Hobza, P. and Truhlar, D. G. and Hattig, C. and Lischka, H.}, + Date-Added = {2012-11-27 20:27:39 +0000}, + Date-Modified = {2013-03-26 07:41:02 +0000}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1217--1227}, + Title = {The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study}, + Volume = {32}, + Year = {2011}} + +@article{Sen11c, + Author = {Send, R. and Kaila, V. R. I. and Sundholm, D.}, + Date-Added = {2012-11-27 20:25:33 +0000}, + Date-Modified = {2012-11-27 20:26:22 +0000}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2473--2484}, + Title = {Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores}, + Volume = {7}, + Year = {2011}} + +@article{Ref11, + Author = {Refaely-Ambrason, S. and Baer, R. and Kronik, L.}, + Date-Added = {2012-11-27 20:23:54 +0000}, + Date-Modified = {2012-11-27 20:24:36 +0000}, + Journal = {Phys. Rev. B}, + Number = {7}, + Pages = {075144}, + Title = {Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional}, + Volume = {84}, + Year = {2011}} + +@article{Gee12, + Author = {Geethalakshmi, K. R. and Ruiperez, F. and Knecht, S. and Ulgade, J. M. and Morese, M. D. and Infante, I.}, + Date-Added = {2012-11-27 20:14:42 +0000}, + Date-Modified = {2012-11-27 20:15:55 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {24}, + Pages = {8732--8741}, + Title = {An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools}, + Volume = {14}, + Year = {2012}} + +@article{Syz12, + Author = {Syzgantseva, O. A. and Tognetti, V. and Joubert, L. and Boulange, A. and Peixoto, P. A. and Leleu, S. and Franck, X.}, + Date-Added = {2012-11-27 20:09:05 +0000}, + Date-Modified = {2012-11-27 20:10:11 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {33}, + Pages = {8634--8643}, + Title = {Electronic Excitations in Epicocconone Analogues: TDDFT Methodological Assessment Guided by Experiment}, + Volume = {116}, + Year = {2012}} + +@article{Bar12, + Author = {Barboza, C. A. and Muniz Vazquez, P. A. and Carey, D. M. and Arratia-Perez, R.}, + Date-Added = {2012-11-27 20:06:54 +0000}, + Date-Modified = {2012-11-27 20:08:16 +0000}, + Journal = {Int. J. Quantum Chem.}, + Number = {20}, + Pages = {3434--3438}, + Title = {A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene}, + Volume = {112}, + Year = {2012}} + +@article{Miu07, + Author = {Miura, M. and Aoki, Y. and Champagne, B.}, + Date-Added = {2012-11-27 15:02:16 +0000}, + Date-Modified = {2012-11-27 15:02:45 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {084103}, + Title = {Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene}, + Volume = {127}, + Year = {2007}} + +@article{NAMD, + Author = {Phillips, J. C. and Braun, R. and Wang, W. and Gumbart, J. and Tajkhorshid, E. and Villa, E. and Chipot, C. and Skeel, R.D. and Kal\'e, L. and Schulten, K.}, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Journal = JCC, + Pages = {1781--1802}, + Title = {Scalable molecular dynamics with NAMD}, + Volume = {26}, + Year = {2005}} + +@misc{ParaChem, + Date-Added = {2012-11-26 15:39:42 +0000}, + Date-Modified = {2012-11-26 15:39:42 +0000}, + Note = {https://www.paramchem.org}} + +@article{Man12, + Author = {Mangiatordi, G.F. and Bremond, E. and Adamo, C.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:37 +0000}, + Issue = {9}, + Journal = JCTC, + Pages = {3082--3088}, + Title = {DFT and proton transfer reactions: a benchmark study on structure and kinetics}, + Volume = {8}, + Year = {2012}} + +@article{Nac12, + Author = {Nachimuthu, S. and Gao, J. and Truhlar, D.G.}, + Date-Added = {2012-11-22 14:42:27 +0000}, + Date-Modified = {2012-11-22 14:42:32 +0000}, + Issue = {9}, + Journal = CP, + Pages = {3082--3088}, + Title = {A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries}, + Volume = {8}, + Year = {2012}} + +@article{Jur06, + Author = {Jure{\v{c}}ka, P. and {\v{S}}poner, J. and {\v{C}}ern{\`y}, J. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:53 +0000}, + Journal = PCCP, + Number = {17}, + Pages = {1985--1993}, + Title = {Benchmark database of accurate (MP2 and CCSD (T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs}, + Volume = {8}, + Year = {2006}} + +@article{Pod10, + Author = {Podeszwa, R. and Patkowski, K. and Szalewicz, K.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:48 +0000}, + Journal = PCCP, + Number = {23}, + Pages = {5974--5979}, + Title = {Improved interaction energy benchmarks for dimers of biological relevance}, + Volume = {12}, + Year = {2010}} + +@article{Rez11, + Author = {Rezac, J. and Riley, K.E. and Hobza, P.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:43 +0000}, + Journal = JCTC, + Number = {8}, + Pages = {2427--2438}, + Title = {S66: A well-balanced database of benchmark interaction energies relevant to biomolecular structures}, + Volume = {7}, + Year = {2011}} + +@article{Tak10, + Author = {Takatani, T. and Hohenstein, E.G. and Malagoli, M. and Marshall, M.S. and Sherrill, C.D.}, + Date-Added = {2012-11-22 14:40:28 +0000}, + Date-Modified = {2012-11-22 14:40:39 +0000}, + Journal = JCP, + Pages = {144104}, + Title = {Basis set consistent revision of the S22 test set of noncovalent interaction energies}, + Volume = {132}, + Year = {2010}} + +@article{Cur00, + Author = {Curtiss, L.A. and Raghavachari, K. and Redfern, P.C. and Pople, J.A.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:58 +0000}, + Journal = JCP, + Pages = {7374--7383}, + Title = {Assessment of Gaussian-3 and density functional theories for a larger experimental test set}, + Volume = {112}, + Year = {2000}} + +@article{Cur05b, + Author = {Curtiss, L.A. and Redfern, P.C. and Raghavachari, K.}, + Date-Added = {2012-11-22 14:39:33 +0000}, + Date-Modified = {2012-11-22 14:39:49 +0000}, + Journal = JCP, + Pages = {124107}, + Title = {Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies}, + Volume = {123}, + Year = {2005}} + +@article{Zha11c, + Author = {Zhang, I.Y. and Xu, X. and Jung, Y. and Goddard III, W.A.}, + Date-Added = {2012-11-22 13:59:41 +0000}, + Date-Modified = {2012-11-22 13:59:52 +0000}, + Journal = PNAS, + Number = {50}, + Pages = {19896--19900}, + Title = {A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz}, + Volume = {108}, + Year = {2011}} + +@article{Bec05a, + Author = {Becke, A.D. and Johnson, E.R.}, + Date-Added = {2012-11-22 13:58:17 +0000}, + Date-Modified = {2012-11-22 13:58:46 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {Exchange-hole dipole moment and the dispersion interaction}, + Volume = {122}, + Year = {2005}} + +@article{Pro12a, + Author = {Proynov, E. and Liu, F. and Shao, Y. and Kong, J.}, + Date-Added = {2012-11-22 13:57:50 +0000}, + Date-Modified = {2012-11-22 14:45:15 +0000}, + Journal = JCP, + Pages = {034102}, + Title = {Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation}, + Volume = {136}, + Year = {2012}} + +@article{Pev11a, + Author = {Peverati, R. and Zhao, Y. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:29 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {16}, + Pages = {1991--1997}, + Title = {Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance}, + Volume = {2}, + Year = {2011}} + +@article{Pev11b, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2018-03-20 12:29:04 +0000}, + Journal = JCP, + Number = {19}, + Pages = {191102}, + Title = {A Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry}, + Volume = {135}, + Year = {2011}} + +@article{Pev11c, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:39 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Number = {21}, + Pages = {2810--2817}, + Title = {Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation}, + Volume = {2}, + Year = {2011}} + +@article{Pev11d, + Author = {Peverati, R. and Truhlar, D.G.}, + Date-Added = {2012-11-22 13:55:51 +0000}, + Date-Modified = {2013-01-21 08:38:34 +0000}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117--}, + Volume = {3}, + Year = {2012}} + +@article{Nep12, + Author = {Nepomnyashchii, A. B. and Bard, A. J.}, + Date-Added = {2012-11-22 07:58:19 +0000}, + Date-Modified = {2012-11-22 07:59:32 +0000}, + Journal = {Acc. Chem. Res.}, + Number = {11}, + Pages = {1844--1853}, + Title = {Eletrochrmistry and Electrogenerated Chemiluminescence of BODIPY Dyes}, + Volume = {45}, + Year = {2012}} + +@article{Moh12, + Author = {Mohajeri, A. and Alipour, M.}, + Date-Added = {2012-11-21 14:43:42 +0000}, + Date-Modified = {2012-11-21 14:44:26 +0000}, + Journal = {Theor. Chem. Acc.}, + Pages = {1149--1157}, + Title = {Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set}, + Volume = {131}, + Year = {2012}} + +@article{Upp12b, + Author = {Uppsten, M. and Durbeej, B.}, + Date-Added = {2012-11-19 19:06:21 +0000}, + Date-Modified = {2019-05-08 07:23:45 +0200}, + Journal = {J. Comput. Chem.}, + Pages = {1892--1901}, + Title = {Quantum Chemical Comparison of Vertical, Adiabatic, and 0-0 Excitation Energies The PYP and GFP Chromophores}, + Volume = {33}, + Year = {2012}} + +@article{Hen08, + Author = {Henderson, T. M. and Izmaylov, A. F and Scuseria, G. E. and Savin, A.}, + Date-Added = {2012-11-19 14:31:39 +0000}, + Date-Modified = {2012-11-19 14:32:38 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1254--1262}, + Title = {Assessment of a Middle-Range Hybrid Functional}, + Volume = {4}, + Year = {2008}} + +@article{Ada13a, + Author = {Adamo, C. and Jacquemin, D.}, + Date-Added = {2012-11-19 13:54:01 +0000}, + Date-Modified = {2019-07-09 16:03:32 +0200}, + Journal = {Chem. Soc. Rev.}, + Pages = {845--856}, + Title = {The calculations of Excited-State Properties with Time-Dependent Density Functional Theory}, + Volume = {42}, + Year = {2013}} + +@article{Niu09b, + Author = {S. L. Niu and G. Ulrich and R. Ziessel and A. Kiss and P. Renard and A. Romieu}, + Date-Added = {2012-11-14 12:57:35 +0000}, + Date-Modified = {2012-11-14 12:57:46 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {10}, + Pages = {2049--2052}, + Title = {Water-Soluble BODIPY Derivatives}, + Volume = {11}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae10, + Author = {A. Haefele and C. Zedde and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:56:52 +0000}, + Date-Modified = {2012-11-14 12:57:03 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {8}, + Pages = {1672--1675}, + Title = {Boron Asymmetry in a BODIPY Derivative}, + Volume = {12}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Har06, + Author = {A. Harriman and J. P. Rostron and Michele Cesario and Gilles Ulrich and Raymond Ziessel}, + Date-Added = {2012-11-14 12:55:50 +0000}, + Date-Modified = {2012-11-14 12:56:00 +0000}, + Journal = {J. Phys. Chem. A}, + Keywords = {BODIPY}, + Pages = {7994--8002}, + Title = {Electron Transfer in Self-Assembled Orthogonal Structures}, + Volume = {110}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@article{Ulr04, + Author = {G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:54:22 +0000}, + Date-Modified = {2012-11-14 12:55:08 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2070--2083}, + Title = {Convenient and Efficient Synthesis of Functionalized Oligopyridine Ligands Bearing Accessory Pyrromethene-BF2 Fluorophores}, + Volume = {69}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Har09, + Author = {A. Harriman and L. J. Mallon and K. J. Elliot and A. Haefele and G. Ulrich and R. Ziessel}, + Date-Added = {2012-11-14 12:53:03 +0000}, + Date-Modified = {2012-11-14 12:53:14 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {13375-13386}, + Title = {Length Dependence for Intramolecular Energy Transfer in Three- and Four-Color Donor-Spacer-Acceptor Arrays}, + Volume = {131}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Goz06, + Author = {C. Goze and G. Ulrich and L. J. Mallon and B. D. Allen and A. Harriman and R. Ziessel}, + Date-Added = {2012-11-14 12:52:16 +0000}, + Date-Modified = {2012-11-14 12:52:31 +0000}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Number = {31}, + Pages = {10231--10239}, + Title = {Synthesis and Photophysical Properties of Borondipyrromethene Dyes Bearing Aryl Substituents at the Boron Center}, + Volume = {128}, + Year = {2006}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxA2Li4vLi4vLi4vLi4vLi4vVm9sdW1lcy9VU0IgRElTSy9iaWJpYmliaS9qYTA2MjQwNWEucGRmTxEBPAAAAAABPAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DWphMDYyNDA1YS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAAAAAAAAAAAD/////AAAKAklTAAAAAAAAAAAAAAAAAAhiaWJpYmliaQACACkvOlZvbHVtZXM6VVNCIERJU0s6YmliaWJpYmk6amEwNjI0MDVhLnBkZgAADgAcAA0AagBhADAANgAyADQAMAA1AGEALgBwAGQAZgAPABIACABVAFMAQgAgAEQASQBTAEsAEgAXL2JpYmliaWJpL2phMDYyNDA1YS5wZGYAABMAES9Wb2x1bWVzL1VTQiBESVNLAP//AAAACAANABoAJABdAAAAAAAAAgEAAAAAAAAABQAAAAAAAAAAAAAAAAAAAZ0=}} + +@article{Gal05, + Author = {M. Galletta and S. Campagna and M. Quesada and G. Ulrichb and R. Ziessel}, + Date-Added = {2012-11-14 12:50:56 +0000}, + Date-Modified = {2012-11-14 12:51:01 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {4222-4224}, + Title = {The elusive phosphorescence of pyrromethene--BF2 dyes revealed in new multicomponent species containing Ru(II)--terpyridine subunits}, + Year = {2005}, + Bdsk-File-1 = {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}} + +@article{Niu09, + Author = {S. Niu and G. Ulrich and P. Retailleau and J. Harrowfield and R. Ziessel}, + Date-Added = {2012-11-14 12:40:34 +0000}, + Date-Modified = {2012-12-13 16:25:39 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3840--3844}, + Title = {New insights into the solubilization of Bodipy dyes}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Hae08, + Author = {A. Haefele and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-14 12:38:31 +0000}, + Date-Modified = {2012-12-13 16:25:24 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3716--3721}, + Title = {Synthesis of multi-branched dipyrromethene dyes with soluble diethynylphenyl links}, + Volume = {49}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Buy09, + Author = {Buyukcakir, O. and Bozdemir, O. A. and Kolemen, S. and Erbas, S. and Akkaya, E. U.}, + Date-Added = {2012-11-12 14:06:27 +0000}, + Date-Modified = {2012-11-12 14:07:45 +0000}, + Journal = {Org. Lett.}, + Number = {20}, + Pages = {4644--4647}, + Title = {TretrastytiBodipy Dyes: Convenient Synthesis and Characterization of Elusive Near Ir Fluorophores}, + Volume = {11}, + Year = {2009}} + +@article{Shi12b, + Author = {W. Shi and P. Lo A. Singh and I. Ledoux-Rak and Dennis K.P. Ng}, + Date-Added = {2012-11-12 14:03:56 +0000}, + Date-Modified = {2012-11-12 14:04:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {BODIPY}, + Pages = {8712--8718}, + Title = {Synthesis and second-order nonlinear optical properties of push-pull BODIPY derivatives}, + Volume = {68}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Ara11b, + Author = {J. F. Araneda and W. E. Piers and B. Heyne and M. Parvez and R. Mcdonald}, + Date-Added = {2012-11-12 14:01:45 +0000}, + Date-Modified = {2012-11-12 14:01:56 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {12214--12217}, + Title = {High stokes Shift anilido-Pyridine Boron Difluoride Dyes}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Ike09, + Author = {C. Ikeda and T. Maruyama and T. Nabeshima}, + Date-Added = {2012-11-12 14:00:39 +0000}, + Date-Modified = {2012-12-13 16:25:28 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {3349--3351}, + Title = {Convenient and highly efficient synthesis of boron-dipyrrins bearing an arylboronate center}, + Volume = {50}, + Year = {2009}, + Bdsk-File-1 = {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}} + +@article{Yak10, + Author = {V. P. Yakubovskyi and M. P. Shandura and Y. P. Kovtun}, + Date-Added = {2012-11-12 13:59:53 +0000}, + Date-Modified = {2012-12-13 16:30:42 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {17-21}, + Title = {Boradipyrromethenecyanines Derived From Conformationally Restricted Nuclei}, + Volume = {87}, + Year = {2010}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9ib2RpcHktMTkucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DWJvZGlweS0xOS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOmJvZGlweS0xOS5wZGYAAA4AHAANAGIAbwBkAGkAcAB5AC0AMQA5AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvYm9kaXB5LTE5LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Wu08, + Author = {Wu, L. and Burgess, K.}, + Date-Added = {2012-11-12 13:54:01 +0000}, + Date-Modified = {2012-12-13 16:29:45 +0000}, + Journal = {Chem. Commun.}, + Pages = {4933--4935}, + Title = {A new synthesis of symmetric boraindacene (BODIPY) dyes}, + Year = {2008}} + +@article{Ulr12, + Author = {Ulrich, G. and Ziessel, R. and Haefele, A.}, + Date-Added = {2012-11-12 11:51:37 +0000}, + Date-Modified = {2012-11-12 11:52:33 +0000}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {4298--4311}, + Title = {A General Synthetic Route to 3,5-Substituted Boron Dipyrromethenes: Applications and Properties}, + Volume = {77}, + Year = {2012}} + +@article{Jia12, + Author = {Jiang, X. D. and Gao, R. and Yue, Y. and Sun, G. T. and Zhao, W.}, + Date-Added = {2012-11-12 09:30:57 +0000}, + Date-Modified = {2012-12-13 16:28:12 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {6861--6865}, + Title = {A NIR BODIPY dye bearing 3,4,4a-trihydroxanthene moieties}, + Volume = {10}, + Year = {2012}} + +@article{Wu12, + Abstract = { We investigate the excited-state decay processes for the 3-(2-cyano-2- phenylethenyl-Z)-NH-indole (CPEI) in the solid phase through combined quantum mechanics and molecular mechanics (QM/MM) and vibration correlation formalisms for radiative and nonradiative decay rates, coupled with time-dependent density functional theory (TDDFT). By comparing the isolated CPEI molecule and the molecule-in-cluster, we show that the molecular packing through intermolecular hydrogen-bonding interactions can hinder the excited-state nonradiative decay and thus enhance the fluorescence efficiency in the solid phase. Aggregation effect is shown to block the nonradiative decay process through hindering the low-frequency vibration motions. The fluorescence quantum yields for both isolated molecule and aggregation are predicted to be insensitive to temperature due to the hydrogen-bonding nature, and their values at room temperature are consistent with the experiment. }, + Author = {Wu, Qunyan and Peng, Qian and Niu, Yingli and Gao, Xing and Shuai, Zhigang}, + Date-Added = {2012-11-11 11:17:33 +0000}, + Date-Modified = {2012-11-11 11:17:33 +0000}, + Doi = {10.1021/jp3002367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp3002367}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3881-3888}, + Title = {Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp3002367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp3002367}} + +@article{San10, + Author = {Roel S. Sanchez-Carrera and M. Carmen Ruiz Delgado and Cristina Capel Ferron and Reyes Malave Osuna and Victor Hernandez and Juan T. Lopez Navarrete and Alan Aspuru-Guzik}, + Date-Added = {2012-11-11 11:12:41 +0000}, + Date-Modified = {2012-11-11 11:14:50 +0000}, + Journal = {Org. Elec.}, + Number = {10}, + Pages = {1701--1712}, + Title = {Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study}, + Volume = {11}, + Year = {2010}} + +@article{And08b, + Author = {Andrzejak, M. and Pawlikowski, M. T.}, + Date-Added = {2012-11-11 11:08:12 +0000}, + Date-Modified = {2012-11-11 11:09:27 +0000}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13737-13744}, + Title = {Vibronic effects in the 1(1)B(u)(1(1)B(2)) excited singlet states of oligothiophenes. fluorescence study of the 1(1)A(g)(1(1)A(1)) <-- 1(1)B(u)(1(1)B(2)) transition in terms of DFT, TDDFT, and CASSCF methods.}, + Volume = {112}, + Year = {2008}} + +@article{Ekm08, + Author = {Ekmekci, Z. and Yilmaz, M. Deniz and Akkaya, Engin U.}, + Date-Added = {2012-11-09 07:27:06 +0000}, + Date-Modified = {2012-11-09 07:28:17 +0000}, + Journal = {Org. Lett.}, + Number = {3}, + Pages = {461--464}, + Title = {A Monostryryl-boradiazaindacene (BODIPY) Derivative as Colorimetric and Fluorescence Probe for Cyanide Ions}, + Volume = {10}, + Year = {2008}} + +@article{Yin12b, + Author = {Z. Yin and A. Y. Tam and K. Wong and C. Tao and B. Li and C. Poon and L. Wua and V. Yam}, + Date-Added = {2012-11-06 08:45:52 +0000}, + Date-Modified = {2012-12-04 07:03:53 +0000}, + Journal = {Dalton Trans.}, + Keywords = {BODIPY}, + Pages = {11340--11350}, + Title = {Functionalized BODIPY with various sensory units - a versatile colorimetric and luminescent probe for pH and ions}, + Volume = {41}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Boe11, + Author = {N. Boens and W. Qin and M. Baruah and W. M. De Borggraeve and A. Filarowski and N. Smisdom and M. Ameloot and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-11-06 08:10:56 +0000}, + Date-Modified = {2016-10-08 17:30:34 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {10924--10934}, + Title = {Rational Design, Synthesis, and Spectroscopic and Photophysical Properties of a Visible-Light-Excitable, Ratiometric, Fluorescent Near-Neutral pH Indicator Based on BODIPY}, + Volume = {17}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Ben12, + Author = {A. C. Benniston and S. Clift and J. Hagon and H. Lemmetyinen and N. V. Tkachenko and W. Clegg and R. W. Harrington}, + Date-Added = {2012-11-05 19:46:15 +0000}, + Date-Modified = {2012-11-05 19:46:28 +0000}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {3672--3681}, + Title = {Effect on Charge Transfer and Charge Recombination by Insertion of a Naphthalene-Based Bridge in Molecular Dyads Based on Borondipyrromethene (Bodipy)}, + Volume = {13}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Niu11b, + Author = {S. Niu and G. Ulrich and P. Retailleau and R. Ziessel}, + Date-Added = {2012-11-05 14:49:50 +0000}, + Date-Modified = {2012-12-13 16:29:26 +0000}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {19}, + Pages = {4996-4999}, + Title = {Regioselective Synthesis of 5-Monostyryl and 2-Teracyanobutadiene BODOPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}} + +@misc{zzz-BO-3, + Date-Added = {2012-10-31 15:23:00 +0100}, + Date-Modified = {2012-12-11 08:02:06 +0000}, + Note = {To reduce the computational load, we use NH$_4^+$ instead of tetrabutylammonium as in the experiment.}} + +@article{Den08, + Author = {Deniz, E. and Isbasar, G. C. and Bozdemir, O. A. and Yildirim, L. T. and Siemiarczuck, A. and Akkaya, E. U.}, + Date-Added = {2012-10-23 13:47:38 +0200}, + Date-Modified = {2012-10-23 13:49:03 +0200}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3401--3403}, + Title = {Bidorection Switching of Near IR emitting Boradiazaindacene Fluorophores}, + Volume = {10}, + Year = {2008}} + +@article{Cos05, + Author = {A. Coskun and E. Deniz and E. U. Akkaya}, + Date-Added = {2012-10-23 13:46:46 +0200}, + Date-Modified = {2012-10-24 09:22:12 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {23}, + Pages = {5187--5189}, + Title = {Effective PET and ICT Switching of Boradiazaindacene Emission: A Unimolecular, Emission-Mode, Molecular Half-Subtractor with Reconfigurable Logic Gates}, + Volume = {7}, + Year = {2005}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMzIucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS0zMi5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS0zMi5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0AMwAyAC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LTMyLnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}, + Bdsk-File-2 = {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}} + +@article{Kow10, + Author = {T. Kowada and S. Yamaguchi and K. Ohe}, + Date-Added = {2012-10-23 13:18:46 +0200}, + Date-Modified = {2012-10-23 13:18:54 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Number = {2}, + Pages = {296-299}, + Read = {0}, + Title = {Highly fluorescent BODIPY dyes modulated with spirofluorene moieties}, + Volume = {12}, + Year = {2010}} + +@article{Arr11, + Author = {I. J. Arroyo and R. Hu and B. Z. Tang and F. I. Lopez and E. Pena-Cabrera}, + Date-Added = {2012-10-23 13:13:59 +0200}, + Date-Modified = {2012-11-05 21:01:09 +0000}, + Journal = {Tetrahedron}, + Keywords = {experimental}, + Pages = {7244-7250}, + Read = {1}, + Title = {8-Alkenylborondipyrromethene dyes. General synthesis, optical properties, and preliminary study of their reactivity}, + Volume = {67}, + Year = {2011}} + +@article{Hay12, + Author = {Y. Hayashi and N. Obata and M. Tamaru and S. Yamaguchi and Y. Matsuo and A. Saeki and S. Seki and Y. Kureishi and S. Saito and S. Yamaguchi and H. Shinokubo}, + Date-Added = {2012-10-22 16:14:50 +0200}, + Date-Modified = {2012-10-22 16:14:50 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {3}, + Pages = {866--869}, + Title = {Facile Synthesis of Biphenyl-Fused BODIPY and Its Property}, + Volume = {14}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktTjgucGRmTxEBUAAAAAABUAACAAAIVVNCIERJU0sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEJEAAH/////DUJvZGlweS1OOC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAP////8AAAAAUERGIENBUk8AAQADAAAKAklTAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAACADMvOlZvbHVtZXM6VVNCIERJU0s6QmliIEJPRElQWTpBcmNoaXZlOkJvZGlweS1OOC5wZGYAAA4AHAANAEIAbwBkAGkAcAB5AC0ATgA4AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIS9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LU44LnBkZgAAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkADwAAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkA==}} + +@article{Pop12, + Author = {Popere, B. C. and Della Pelle, A. M. and Poe, A. and Balaji, G. and Thayumanavan, S.}, + Date-Added = {2012-10-17 09:11:36 +0200}, + Date-Modified = {2012-10-17 09:12:23 +0200}, + Journal = {Chem. Sci.}, + Pages = {3093--3102}, + Title = {Predictably tuning the frontier molecular orbital energy levels of panchromatic low band gap BODIPY-based conjugated polymers}, + Volume = {3}, + Year = {2012}} + +@article{Zha12c, + Author = {X. Zhang and Y. Xu and P. Guo and X. Qian}, + Date-Added = {2012-10-17 08:27:32 +0200}, + Date-Modified = {2012-10-17 08:27:44 +0200}, + Journal = {New J. Chem.}, + Keywords = {BODIPY}, + Pages = {1621-1625}, + Title = {A dual channel chemodosimeter for Hg2+ and Ag+ using a 1, 3-dithiane modified BODIPY}, + Volume = {36}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Oso12, + Author = {C. A.Osorio-Mart{\'\i}nez and A. Ur{\'\i}as-Benavides and C.F.A. Go{\'m}ez-Dura{\'n} and J. Ba{\~n}uelos and I. Esnal and I.L. Arbeloa and E.Pe{\~n}a-Cabrera}, + Date-Added = {2012-10-17 08:19:19 +0200}, + Date-Modified = {2012-10-17 08:19:25 +0200}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {12}, + Pages = {5434--5438}, + Title = {8-AminoBODIPYs: Cyanines or Hemicyanines? The Effect of the Coplanarity of the Amino Group on Their Optical Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Sev12, + Abstract = {Quantum chemistry has become an invaluable tool for studying the electronic excitation phenomena underlying many important chemical{,} biological{,} and technological processes. Here{,} we review quantum-chemical approaches for modeling such phenomena. In particular{,} embedding methods can be particularly useful for treating localized excitations in complex chemical systems. These split the total system into a number of interacting subsystems. The electronic excitations processes occurring in the subsystem of interest are then treated with high accuracy{,} while its environment is taken into account in a more approximate way. In this review{,} we use a formulation based on the formally exact frozen-density embedding theory as our starting point. This provides a common framework for discussing the different embedding approaches that are currently available. Moreover{,} it also forms the basis of emerging methods that allow for a seamless coupling of density-functional theory and wavefunction based approaches{,} both for ground and excited states. These provide new possibilities for studying electronic excitations in large systems with predictive quantum-chemical methods.}, + Author = {Severo Pereira Gomes, Andre and Jacob, Christoph R.}, + Date-Added = {2012-10-16 08:51:41 +0200}, + Date-Modified = {2012-10-16 08:51:57 +0200}, + Doi = {10.1039/C2PC90007F}, + Issue = {0}, + Journal = {Annu. Rep. Prog. Chem.{,} Sect. C: Phys. Chem.}, + Pages = {222-277}, + Publisher = {The Royal Society of Chemistry}, + Title = {Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems}, + Url = {http://dx.doi.org/10.1039/C2PC90007F}, + Volume = {108}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2PC90007F}} + +@article{Ros04, + Author = {Rosa, A. and Riccardi, D. and Gritsenko, O. V. and Baerends, E. J.}, + Date-Added = {2012-10-16 08:45:28 +0200}, + Date-Modified = {2012-10-16 08:46:00 +0200}, + Journal = {Struct. Bonding}, + Pages = {49--116}, + Volume = {112}, + Year = {2004}} + +@article{Won09b, + Author = {Wong, B. M. and Piacenza, M. and Della Sala, F.}, + Date-Added = {2012-10-16 08:30:25 +0200}, + Date-Modified = {2012-11-27 09:32:05 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4498--4508}, + Title = {Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected Absorption and fluorescence properties of oligothiophene biomarkersfrom long-range-corrected time-dependent density functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Ste09b, + Author = {Stein, T. and Kronik, L. and Baer, R.}, + Date-Added = {2012-10-16 08:27:33 +0200}, + Date-Modified = {2013-11-25 12:34:20 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {244119}, + Title = {Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles}, + Volume = {131}, + Year = {2009}} + +@article{Yu12b, + Author = {C. Yu and Y. Xu and L. Jiao and J. Zhou and Z. Wang and E. Hao}, + Date-Added = {2012-10-11 16:21:39 +0200}, + Date-Modified = {2016-10-08 17:30:24 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {6437--6442}, + Title = {Isoindole-BODIPY dyes as red to Near-Infrared Fluorophores}, + Volume = {18}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Lee11b, + Author = {V. Leen and T. Leemans and N.Boens and W. Dehaen}, + Date-Added = {2012-10-11 16:10:46 +0200}, + Date-Modified = {2012-10-11 16:11:14 +0200}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {4386--4396}, + Title = {2- and 3-Monohalogenated BODIPY Dyes and Their Functionalized Analogues: Synthesis and Spectroscopy}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAVQXJjaGl2ZS9Cb2RpcHktMjkucGRmTxEBygAAAAABygACAAAMTWFjaW50b3NoIEhEAAAAAAAAAAAAAAAAAAAAyrWpOEgrAAAAKvW2DUJvZGlweS0yOS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAq9dDMNuTyUERGIENBUk8AAQADAAAJIAAAAAAAAAAAAAAAAAAAAAdBcmNoaXZlAAAQAAgAAMq1jRgAAAARAAgAAMw2yNIAAAABABgAKvW2ACr1swAq9gYABR+dAAUe/wAAwCMAAgBXTWFjaW50b3NoIEhEOlVzZXJzOgBzaXdhcmNoaWJhbmk6AERlc2t0b3A6AGNsjiBVU0IgOgBCaWIgQk9ESVBZOgBBcmNoaXZlOgBCb2RpcHktMjkucGRmAAAOABwADQBCAG8AZABpAHAAeQAtADIAOQAuAHAAZABmAA8AGgAMAE0AYQBjAGkAbgB0AG8AcwBoACAASABEABIARlVzZXJzL3Npd2FyY2hpYmFuaS9EZXNrdG9wL2NsZcyBIFVTQiAvQmliIEJPRElQWS9BcmNoaXZlL0JvZGlweS0yOS5wZGYAEwABLwAAFQACABP//wAAAAgADQAaACQAPAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAIK}} + +@article{Niu11, + Author = {Niu, S. and Ulrich, G. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-11 15:55:42 +0200}, + Date-Modified = {2012-12-13 16:26:09 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {BODIPY}, + Pages = {4848--4853}, + Title = {BODIPY-bridged push-pull chromophores: optical and electrochemical properties}, + Volume = {52}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Upp12, + Author = {T. Uppal and X. Hu and F. R. Fronczek and S. Maschek and P. Bobadova-Parvanova and M. G. H. Vicente}, + Date-Added = {2012-10-11 15:31:50 +0200}, + Date-Modified = {2016-10-08 17:30:46 +0000}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {3893--3905}, + Title = {Synthesis, Computational Modeling and Properties of Benzo-Appended BODIPYs}, + Volume = {18}, + Year = {2012}} + +@article{Roh06, + Author = {T. Rohand and M. Baruah and W. Qin and N. Boens and W. Dehaen}, + Date-Added = {2012-10-11 14:50:52 +0200}, + Date-Modified = {2012-10-11 14:51:01 +0200}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {266-268}, + Title = {Functionalisation of fluorescent BODIPY dyes by nucleophilic substitution}, + Year = {2006}, + Bdsk-File-1 = {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}} + +@misc{zzz-BO-1, + Date-Added = {2012-10-11 14:37:16 +0200}, + Date-Modified = {2012-10-11 14:38:45 +0200}, + Note = {Experimental values: \cite{Kha12c}}} + +@article{Sch09b, + Author = {A. Schmitt and B. Hinkeldey and M. Wild and G. Jung}, + Date-Added = {2012-10-11 09:37:57 +0200}, + Date-Modified = {2014-05-05 16:26:03 +0000}, + Journal = {J. Fluores.}, + Keywords = {experimental}, + Pages = {755--758}, + Read = {1}, + Title = {Synthesis of the Core Compound of the Bodipy Dye Class: 4,4'-Bora-(3a,4a)-Diaza-s-Indacene}, + Volume = {19}, + Year = {2009}} + +@article{Li12, + Author = {Q. Li and Y. Yue and Y. Guo and S. Shao}, + Date-Added = {2012-10-11 09:03:11 +0200}, + Date-Modified = {2012-10-11 09:04:04 +0200}, + Journal = {Sens. Actua. B}, + Keywords = {BODIPY}, + Pages = {797--801}, + Title = {Fluoride anions triggered ``OFF--ON'' fluorescent sensor for hydrogen sulfate anions based on a BODIPY scaffold that works as a molecular keypad lock}, + Volume = {173}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Zha08f, + Author = {X. Zhang and Y. Xiao and X. Qian}, + Date-Added = {2012-10-11 08:41:51 +0200}, + Date-Modified = {2012-10-11 08:42:11 +0200}, + Journal = {Org. Lett.}, + Keywords = {new-BODIPY}, + Number = {1}, + Pages = {29--32}, + Title = {Highly efficient energy transfer in the light harvesting system composed of three kinds of boron-diprromethene derivatives}, + Volume = {10}, + Year = {2008}} + +@article{Bur10, + Author = {T. Bura and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-11 08:41:32 +0200}, + Date-Modified = {2012-10-11 08:41:40 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {new-BODIPY}, + Pages = {6659--6663}, + Title = {Efficient synthesis of panchromatic dyes for energy concentration}, + Volume = {49}, + Year = {2010}} + +@article{Dir09, + Author = {S. Diring and F. Puntoriero and F. Nastasi and S. Campagna and R. Ziessel}, + Date-Added = {2012-10-11 08:41:13 +0200}, + Date-Modified = {2012-10-11 08:41:22 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {new-BODIPY}, + Pages = {6108--6110}, + Title = {Star-shaped multichromophoric arrays from bodipy dyes grafted on truxene core}, + Volume = {131}, + Year = {2009}} + +@article{Bar09, + Author = {G. Barin and M. D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-10-11 08:40:51 +0200}, + Date-Modified = {2012-12-13 16:25:20 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {new-BODIPY}, + Pages = {1738--1740}, + Title = {Boradiazaindacene (BODIPY)-Based Building bolks for the construction of energy transfer cassettes}, + Volume = {50}, + Year = {2009}} + +@article{Fan12, + Author = {J. Fan and X. Liu and M. Hu and H. Zhu and F. Song and X. Peng}, + Date-Added = {2012-10-11 08:09:08 +0200}, + Date-Modified = {2012-10-11 08:09:28 +0200}, + Journal = {Anal. Chim. Acta}, + Keywords = {BODIPY}, + Pages = {107--113}, + Title = {Development of an oxidative dehydrogenation-based fluorescent probe for Cu2+ and its biological imaging in living cells}, + Volume = {735}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Yin12, + Author = {S. Yin and W. Yuan and J. Huang and D. Xie and B. Liu and K. Jiang and H. Qiu}, + Date-Added = {2012-10-11 08:07:42 +0200}, + Date-Modified = {2019-07-15 14:10:29 +0200}, + Journal = {SpectroChim. Acta A}, + Keywords = {BODIPY}, + Pages = {82--88}, + Title = {A BODIPY derivative as a colorimetric, near-infrared and turn-on chemosensor for Cu2+}, + Volume = {96}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12c, + Author = {T. K. Khan and M. Ravikanth}, + Date-Added = {2012-10-11 08:06:24 +0200}, + Date-Modified = {2012-10-11 08:06:37 +0200}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {89-95}, + Title = {3-(Pyridine-4-thione)BODIPY as a chemodosimeter for detection of Hg(II) ions}, + Volume = {95}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Mul09, + Author = {S. Mula and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-11 08:00:22 +0200}, + Date-Modified = {2012-12-13 16:25:35 +0000}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {6383--6388}, + Read = {1}, + Title = {Dual Bodipy fluorophores linked by polyethyleneglycol spacers}, + Volume = {50}, + Year = {2009}} + +@article{Bur11c, + Author = {T. Bura and P. Retailleau and G. Ulrich and R. Ziessel}, + Date-Added = {2012-10-10 15:51:50 +0200}, + Date-Modified = {2015-11-01 15:20:18 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {4}, + Pages = {1109-1117}, + Title = {HIghly Substituted Bodipy Dyes with Spectroscopic Features Sensitive ti the Environment}, + Volume = {76}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Hay11, + Author = {Y. Hayashi and S. Yamaguchi and W. Young Cha and D. Kim and H. Shinokubo}, + Date-Added = {2012-10-10 11:24:25 +0200}, + Date-Modified = {2012-10-22 16:16:16 +0200}, + Journal = {Org. Lett.}, + Number = {12}, + Pages = {2992--2995}, + Title = {Synthesis of Directly Connected BODIPY Oligomers through Suzuki-Miyaura Coupling}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Rih11, + Author = {S. Rihn and M. Erdem and A. D. Nicola and P. Retailleau and R. Ziessel}, + Date-Added = {2012-10-10 10:02:20 +0200}, + Date-Modified = {2012-10-10 10:02:33 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Number = {8}, + Pages = {1916-1919}, + Title = {Phenyliodine(III) Bis(trifluoroacetate) (PIFA)-Promoted Synthesis of Bodipy Dimers Displaying Unusual Redox Properties}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Poi12, + Author = {Poirel, A. and De Nicola, A. and Retailleau, P. and Ziessel, R.}, + Date-Added = {2012-10-10 09:52:31 +0200}, + Date-Modified = {2017-02-17 09:57:36 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Number = {17}, + Pages = {7512--7525}, + Title = {Oxidative Coupling of 1,7,8-Unsubstituted BODIPYs: Synthesis and Electrochemical and Spectroscopic Properties}, + Volume = {77}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Awu11, + Author = {S. G. Awuah and J. Polreis and V. Biradar and Y. You}, + Date-Added = {2012-10-08 10:13:20 +0200}, + Date-Modified = {2012-10-08 10:13:30 +0200}, + Journal = {Org. Lett.}, + Keywords = {BODIPY}, + Pages = {3884--3887}, + Title = {Singlet Oxygen Generation by Novel NIR BODIPY Dyes}, + Volume = {13}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxARTmV3L29sMjAxNDA3Ni5wZGZPEQFEAAAAAAFEAAIAAAhVU0IgRElTSwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQkQAAf////8Nb2wyMDE0MDc2LnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA/////wAAAAAAAAAAAAAAAAABAAMAAAoCSVMAAAAAAAAAAAAAAAAAA05ldwAAAgAvLzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6TmV3Om9sMjAxNDA3Ni5wZGYAAA4AHAANAG8AbAAyADAAMQA0ADAANwA2AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAHS9CaWIgQk9ESVBZL05ldy9vbDIwMTQwNzYucGRmAAATABEvVm9sdW1lcy9VU0IgRElTSwD//wAAAAgADQAaACQAOAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAGA}} + +@article{Laz11, + Author = {T. Lazarides and T. M. McCormick and K. C. Wilson and S. Lee and D. W. McCamant and R. Eisenberg}, + Date-Added = {2012-10-08 10:13:01 +0200}, + Date-Modified = {2012-10-08 10:13:09 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {BODIPY}, + Pages = {350--364}, + Title = {Sensitizing the Sensitizer: The Synthesis and Photophysical Study of Bodipy-Pt(II)(diimine)(dithiolate) Conjugates}, + Volume = {133}, + Year = {2011}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxARTmV3L2phMTA3MDM2Ni5wZGZPEQFEAAAAAAFEAAIAAAhVU0IgRElTSwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQkQAAf////8NamExMDcwMzY2LnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA/////wAAAAAAAAAAAAAAAAABAAMAAAoCSVMAAAAAAAAAAAAAAAAAA05ldwAAAgAvLzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6TmV3OmphMTA3MDM2Ni5wZGYAAA4AHAANAGoAYQAxADAANwAwADMANgA2AC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAHS9CaWIgQk9ESVBZL05ldy9qYTEwNzAzNjYucGRmAAATABEvVm9sdW1lcy9VU0IgRElTSwD//wAAAAgADQAaACQAOAAAAAAAAAIBAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAGA}} + +@article{Jag11, + Author = {K.K. Jagtap and D.K. Maity and A.K. Ray and K. Dasgupta and S.K. Ghosh}, + Date-Added = {2012-10-08 10:10:47 +0200}, + Date-Modified = {2012-12-13 16:28:56 +0000}, + Journal = {Appl. Phys. B}, + Keywords = {BODIPY}, + Pages = {917--924}, + Title = {High efficiency dye laser with low fluorescence yield pyrromethene dyes: experimental and theoretical studies}, + Volume = {103}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Guo11, + Author = {H. Guo and Y. Jing and X. Yuan and S. Ji and J. Zhao and X. Lib and Y. Kan}, + Date-Added = {2012-10-08 10:09:46 +0200}, + Date-Modified = {2012-12-13 16:28:08 +0000}, + Journal = {Org. Biomol. Chem.}, + Keywords = {BODIPY}, + Pages = {3844--3853}, + Title = {Highly selective fluorescent OFF--ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits}, + Volume = {9}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Pri04, + Author = {J. B. Prieto and F. L. Arbeloa and V. M. Martınez and T. A. Lopez and I. Lopez Arbeloa}, + Date-Added = {2012-10-08 10:08:25 +0200}, + Date-Modified = {2012-10-08 10:08:32 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Keywords = {BODIPY}, + Pages = {4247-4253}, + Title = {Structural and spectroscopic characteristics of Pyrromethene 567 laser dye. A theoretical approach}, + Volume = {6}, + Year = {2004}, + Bdsk-File-1 = {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}} + +@article{Yos10, + Author = {J. Yoshino and A. Furuta T. Kambe and H. Itoi and N. Kano and T. Kawashima and Y. Ito and M. Asashima}, + Date-Added = {2012-10-08 09:05:49 +0200}, + Date-Modified = {2012-10-08 09:05:53 +0200}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY}, + Pages = {5026-5035}, + Title = {Intensely Fluorescent Azobenzenes: Synthesis, Crystal Structures, Effects of Substituents, and Application to Fluorescent Vital Stain}, + Volume = {16}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Cha10d, + Author = {T. Chaudhuria and S. Mulab and S. Chattopadhyay and M. Banerjee}, + Date-Added = {2012-10-08 09:01:51 +0200}, + Date-Modified = {2012-10-08 09:02:06 +0200}, + Journal = {SpectroChim. Acta A}, + Keywords = {BODIPY}, + Pages = {739-744}, + Title = {Photophysical properties of the 8-phenyl analogue of PM567: A theoretical rationalization}, + Volume = {75}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@article{Bak09, + Author = {Bakalova, S. and Mendicuti, F. and Castano, O. and Kaneti, J.}, + Date-Added = {2012-10-08 08:59:40 +0200}, + Date-Modified = {2012-10-08 09:00:23 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {206--210}, + Title = {Design and photophysical properties of a new molecule with a N--B--N linked chromophore}, + Volume = {478}, + Year = {2009}} + +@article{Boe12, + Author = {N. Boens and V. Leen and W. Dehaen and L. Wang and K. Robeyns and W. Qin and X. Tang and D. Beljonne and C. Tonnele and J. M. Paredes and M. J. Ruedas-Rama and A. Orte and L. Crovetto and E. M. Talavera and J. M. Alvarez-Pez}, + Date-Added = {2012-10-04 10:24:13 +0200}, + Date-Modified = {2012-10-04 10:24:40 +0200}, + Journal = {J. Phys. Chem. A}, + Keywords = {BODIPY}, + Pages = {9621--9631}, + Title = {Visible Absorption and Fluorescence Spectroscopy of Conformationally Constrained, Annulated BODIPY Dyes}, + Volume = {116}, + Year = {2012}, + Bdsk-File-1 = {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}, + Bdsk-File-2 = {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}, + Bdsk-File-3 = {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}} + +@article{Str11, + Author = {A. Stromeck-Faderl and D. Pentlehner and U. Kensy and B. Dick}, + Date-Added = {2012-10-04 10:21:57 +0200}, + Date-Modified = {2012-10-04 10:22:08 +0200}, + Journal = {ChemPhysChem}, + Keywords = {BODIPY}, + Pages = {1969--1980}, + Title = {High-Resolution Electronic Spectroscopy of the BODIPY Chromophore in Supersonic Beam and Superfluid Helium Droplets}, + Volume = {12}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Gai12, + Author = {L. Gai and H. Lu and B. Zou and G. Lai and Z. Shen and Z. Li}, + Date-Added = {2012-10-04 10:16:44 +0200}, + Date-Modified = {2012-10-04 10:16:58 +0200}, + Journal = {RSC Adv.}, + Keywords = {BODIPY}, + Pages = {8840--8846}, + Title = {Synthesis and spectroscopic properties of bodipy dimers with effective solid-state emission}, + Volume = {2}, + Year = {2012}, + Bdsk-File-1 = {YnBsaXN0MDDSAQIDBFxyZWxhdGl2ZVBhdGhZYWxpYXNEYXRhXxAWQXJjaGl2ZS9Cb2RpcHktTjEyLnBkZk8RAVIAAAAAAVIAAgAACFVTQiBESVNLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCRAAB/////w5Cb2RpcHktTjEyLnBkZgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAD/////AAAAAFBERiBDQVJPAAEAAwAACgJJUwAAAAAAAAAAAAAAAAAHQXJjaGl2ZQAAAgA0LzpWb2x1bWVzOlVTQiBESVNLOkJpYiBCT0RJUFk6QXJjaGl2ZTpCb2RpcHktTjEyLnBkZgAOAB4ADgBCAG8AZABpAHAAeQAtAE4AMQAyAC4AcABkAGYADwASAAgAVQBTAEIAIABEAEkAUwBLABIAIi9CaWIgQk9ESVBZL0FyY2hpdmUvQm9kaXB5LU4xMi5wZGYAEwARL1ZvbHVtZXMvVVNCIERJU0sA//8AAAAIAA0AGgAkAD0AAAAAAAACAQAAAAAAAAAFAAAAAAAAAAAAAAAAAAABkw==}} + +@article{Hu12, + Author = {R. Hu and C. F. A. G{\'o}mez-Dur{\'a}n and J. W. Y. Lam and J. L. Belmonte-V{\'a}zquez and C. Deng and S. Chen and R. Ye and E. Pe{\~n}a-Cabrera and Y. Zhong and K. S. Wong and Ben Z. Tang}, + Date-Added = {2012-10-03 20:25:54 +0200}, + Date-Modified = {2012-12-13 16:24:46 +0000}, + Journal = {Chem. Commun.}, + Keywords = {BODIPY}, + Pages = {10099-10101}, + Title = {Synthesis, Solvatochromism, Aggregation-Induced Emission and Cell Imaging of Tetraphenylethene-Containing BODIPY Derivatives with Large Stokes Shift}, + Volume = {48}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12b, + Author = {T. K. Khan and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:54 +0200}, + Date-Modified = {2012-12-13 16:27:24 +0000}, + Journal = {Dyes Pigm.}, + Keywords = {BODIPY}, + Pages = {66--73}, + Title = {Synthesis and Photophysical Properties of covalently linked boron dipyrromethene Dyads}, + Volume = {94}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Kha12a, + Author = {T. K. Khan and S. K. Jana and M. Rajeswara Rao and M. S. Shaikh and M. Ravikanth}, + Date-Added = {2012-10-03 20:24:21 +0200}, + Date-Modified = {2012-10-03 20:24:28 +0200}, + Journal = {Inorg. Chim. Act.}, + Keywords = {BODIPY}, + Pages = {257-266}, + Title = {Synthesis and electronic properties of meso-furyl boron dipyrromethenes}, + Volume = {383}, + Year = {2012}, + Bdsk-File-1 = {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}} + +@article{Mul08, + Author = {S. Mula and A. K. Ray and M. Banerjee and T. Chaudhuri and K. Dasgupta and S. Chattopadhyay}, + Date-Added = {2012-10-03 20:23:00 +0200}, + Date-Modified = {2015-11-01 15:20:30 +0000}, + Journal = {J. Org. Chem.}, + Keywords = {BODIPY}, + Pages = {2146--2154}, + Title = {Design and Development of a new Pyrromethene Dye with Improved Photostability and Lasing Efficiency: Theoretical Rationalization of Photophysical and Photochemical Properties}, + Volume = {73}, + Year = {2008}, + Bdsk-File-1 = {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}} + +@article{Cak11, + Author = {Y. Cakmak and S. Kolemen and S. Duman and Y. Dede and Y. Dolen and B. Kilic and Z. Kostereli and L. T. Yildirim and A. L. Dogan and D. Guc and E. U. Akkaya}, + Date-Added = {2012-10-03 20:19:40 +0200}, + Date-Modified = {2014-11-06 10:01:04 +0000}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {BODIPY}, + Pages = {11937--11941}, + Title = {Designing Excited States: Theory-Guided Access to Efficient Photosensitizers for Photodynamic Action}, + Volume = {50}, + Year = {2011}, + Bdsk-File-1 = {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}} + +@article{Jin12, + Author = {Jin, J. L. and Li, H. B. and Geng, Y. and Wu, Y. and duan, Y. A. and Su, Z. M.}, + Date-Added = {2012-10-03 17:58:37 +0200}, + Date-Modified = {2012-11-05 19:47:04 +0000}, + Journal = {ChemPhysChem}, + Pages = {3714--3722}, + Title = {Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes}, + Volume = {13}, + Year = {2012}} + +@article{Cal12, + Author = {Calhorda, M. J. and Suresh, C. H. and Gomes, P. T. and Di Paolo, R. E. and Macanita, A. L.}, + Date-Added = {2012-10-03 17:52:27 +0200}, + Date-Modified = {2012-11-05 19:50:35 +0000}, + Journal = {Dalton Trans.}, + Number = {42}, + Pages = {13210--13217}, + Title = {Photophysical properties of iminopyrrolyl boron complexes: A DFT interpretation}, + Volume = {41}, + Year = {2012}} + +@article{Che12, + Author = {Chen, Y. and Zhao, J. and Guo, H. and Xiz, L.}, + Date-Added = {2012-10-03 17:49:49 +0200}, + Date-Modified = {2014-11-07 15:18:35 +0000}, + Journal = {J. Org. Chem.}, + Pages = {2192--2206}, + Title = {Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes}, + Volume = {77}, + Year = {2012}} + +@article{Cas12, + Author = {Casida, M. E. and Huix-Rotllant, M.}, + Date-Added = {2012-09-23 19:43:01 +0200}, + Date-Modified = {2018-03-20 12:21:55 +0000}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {287--323}, + Title = {Progress in Time-Dependent Density-Functional Theory}, + Volume = {63}, + Year = {2012}} + +@article{Par08, + Author = {Parandekar, P. V. and Hratchian, H. P. and Raghavachari, K.}, + Date-Added = {2012-09-23 19:41:20 +0200}, + Date-Modified = {2012-09-23 19:41:49 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {145101}, + Volume = {129}, + Year = {2008}} + +@article{Vre00, + Author = {Vreven, T. and Morokuma, K.}, + Date-Added = {2012-09-23 19:40:16 +0200}, + Date-Modified = {2012-09-23 19:40:47 +0200}, + Journal = {J. Comput. Chem.}, + Pages = {1419--1432}, + Volume = {21}, + Year = {2000}} + +@article{Gra02, + Abstract = { The gas-phase basicities (GBs) of nornicotine, nicotine, and model pyrrolidines have been measured by FT-ICR. These experimental GBs are compared with those calculated (for the two sites of protonation in the case of nicotine and nornicotine) at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d,p) level, or those estimated from substituent effects on the GBs of 2-substituted pyrrolidines, 2-substituted N-methylpyrrolidines, and 3-substituted pyridines. It is found that, in contrast to the Nsp3 protonation in water, in the gas phase nornicotine is protonated on the pyridine nitrogen, because the effects of an intramolecular CH···Nsp3 hydrogen bond and of the polarizability of the 3-(pyrrolidin-2-yl) substituent add up on the Nsp2 basicity, while the polarizability effect of the 2-(3-pyridyl) substituent on the Nsp3 basicity is canceled by its field/inductive electron-withdrawing effect. The same structural effects operate on the Nsp3 and Nsp2 basicities of nicotine, but here, the polarizability effect of the methyl group puts the pyrrolidine nitrogen basicity very close to that of pyridine. Consequently, protonated nicotine is a mixture of the Nsp3 and Nsp2 protonated forms. }, + Author = {Graton, J{\'e}r{\^o}me and Berthelot, Michel and Gal, Jean-Fran{\c c}ois and Girard, Sandrine and Laurence, Christian and Lebreton, Jacques and Le Questel, Jean-Yves and Maria, Pierre-Charles and Nau{\v s}, Petr}, + Date-Added = {2012-09-04 13:18:08 +0200}, + Date-Modified = {2012-09-04 13:18:21 +0200}, + Doi = {10.1021/ja017770a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja017770a}, + Journal = {J. Am. Chem. Soc.}, + Number = {35}, + Pages = {10552-10562}, + Title = {Site of Protonation of Nicotine and Nornicotine in the Gas Phase: Pyridine or Pyrrolidine Nitrogen?}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Volume = {124}, + Year = {2002}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja017770a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja017770a}} + +@article{Nak12, + Author = {Nakamura, M. and Tahara, T. and Takahashi, K. and Nagata, T. and Uoyama, H. and Kuzuhara, D. and Mori, S. and Okujima, T. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:41:18 +0200}, + Date-Modified = {2012-09-03 17:42:34 +0200}, + Journal = {Org. Biomol. Chem.}, + Pages = {6840--6849}, + Title = {Ï€-Fused bis-BODIPY as a candidate for NIR dye}, + Volume = {10}, + Year = {2012}} + +@article{Kub11, + Abstract = { A novel fluorescence dye based on pyrazine--boron complexes bearing a β-iminoketone ligand has been synthesized by using a simple two-step reaction. Synthesized complexes exhibited fluorescence in solution (Fmax: 472--604 nm) and in the solid state (Fmax: 496--624 nm). These complexes showed a larger Stokes shift (3690--4900 cm--1) than well-known boron dipyrromethene dyes (400--600 cm--1, in most cases). }, + Author = {Kubota, Yasuhiro and Hara, Hiroshi and Tanaka, Syunki and Funabiki, Kazumasa and Matsui, Masaki}, + Date-Added = {2012-09-03 17:16:05 +0200}, + Date-Modified = {2012-09-03 17:16:18 +0200}, + Doi = {10.1021/ol202819w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202819w}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {6544-6547}, + Title = {Synthesis and Fluorescence Properties of Novel Pyrazine--Boron Complexes Bearing a β-Iminoketone Ligand}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202819w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202819w}} + +@article{Tom11, + Author = {Tomimori, Y. and Okujima, T. and Yano, T. and Mori, S. and Ono, N. and Yamada, H. and Uno, H.}, + Date-Added = {2012-09-03 17:09:38 +0200}, + Date-Modified = {2012-09-03 17:10:31 +0200}, + Journal = {Tetrahedron}, + Pages = {3187--3193}, + Title = {Synthesis of p-expanded O-chelated boronedipyrromethene as an NIR dye}, + Volume = {67}, + Year = {2011}} + +@article{Kub10b, + Abstract = { A fluorescent dye, the pyridomethene--BF2 complex, has been synthesized. Although pyridomethenes did not exhibit fluorescence, pyridomethene--BF2 complexes exhibited fluorescence both in solution and in the solid state. The trifluoromethyl-substituted BF2 complex formed a J-aggregate and showed the highest fluorescence quantum yield in the solid state among all pyridomethene--BF2 complexes. }, + Author = {Kubota, Yasuhiro and Tsuzuki, Toshihiro and Funabiki, Kazumasa and Ebihara, Masahiro and Matsui, Masaki}, + Date-Added = {2012-09-03 16:55:44 +0200}, + Date-Modified = {2012-09-03 16:55:58 +0200}, + Doi = {10.1021/ol101612z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol101612z}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4010-4013}, + Title = {Synthesis and Fluorescence Properties of a Pyridomethene--BF2 Complex}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol101612z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol101612z}} + +@article{Zho08b, + Abstract = { Two novel fluorine−boron cored fluorescent complexes were designed and synthesized. These two complexes displayed well-ordered molecular packing, intense fluorescence, and low LUMO levels. The results indicated their potential use as electron-transport materials in electroluminescent (EL) devices. }, + Author = {Zhou, Ying and Xiao, Yi and Li, Dan and Fu, Meiyan and Qian, Xuhong}, + Date-Added = {2012-09-03 16:51:58 +0200}, + Date-Modified = {2012-09-04 09:28:22 +0200}, + Doi = {10.1021/jo702265x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo702265x}, + Journal = {J. Org. Chem.}, + Number = {4}, + Pages = {1571-1574}, + Title = {Novel Fluorescent Fluorine--Boron Complexes: Synthesis, Crystal Structure, Photoluminescence, and Electrochemistry Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Volume = {73}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo702265x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo702265x}} + +@article{Ume09, + Abstract = {A new series of high-performance fluorophores named Keio Fluors (KFL), which are based on borondipyrromethene (BODIPY), are reported. The KFL dyes cover a wide spectral range from the yellow (547 nm) to the near-infrared (NIR, 738 nm) region, and their emission wavelength could be easily and subtly controlled based on simple molecular modifications only, without losing their optical properties. This ``tailor-made'' synthetic strategy for tuning the emission wavelength enabled the creation of fourteen KFL dyes with well-controlled emission colors (yellow, orange, red, far-red, and NIR). Moreover, these KFL dyes also retain their excellent optical properties, such as spectral bands sharper than quantum dots, high extinction coefficients (140 000--316 000 M--1 cm--1), and high quantum yields (0.56--0.98), without any critical solvent polarity dependent decrease of their brightness. These advantageous characteristics make the KFL dyes potentially useful as new candidates of fluorescent standard dyes to substitute or to complement existing long-wavelength fluorescent dyes, such as cyanines, oxazines, rhodamines, or other BODIPY dyes.}, + Author = {Umezawa, Keitaro and Matsui, Akihiro and Nakamura, Yuki and Citterio, Daniel and Suzuki, Koji}, + Date-Added = {2012-09-03 16:49:03 +0200}, + Date-Modified = {2012-09-03 16:49:12 +0200}, + Doi = {10.1002/chem.200801906}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {boron, dyes/pigments, fluorescent probes, imaging agents}, + Number = {5}, + Pages = {1096--1106}, + Publisher = {WILEY-VCH Verlag}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Vis/NIR Region: Establishment of New ``Tailor-Made'' Multicolor Fluorophores Based on Borondipyrromethene}, + Url = {http://dx.doi.org/10.1002/chem.200801906}, + Volume = {15}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200801906}} + +@article{Jia10, + Abstract = { A series of asymmetrical benzo-fused BODIPY dyes were synthesized from the Sonogashira coupling and nucleophilic substitution reactions on the 3-halogenated benzo-fused BODIPY, generated from readily available 3-halogeno-1-formylisoindoles in a two-step synthetic procedure. This novel BODIPY platform provides an easy path for the linking of BODIPY fluorophore to various desired functionalities as demonstrated in this work. Most of the resulting BODIPY dyes show long-wavelength absorption and fluorescence emission, with good fluorescence quantum yields and long fluorescence lifetimes. }, + Author = {Jiao, Lijuan and Yu, Changjiang and Liu, Mingming and Wu, Yangchun and Cong, Kebing and Meng, Ting and Wang, Yuqing and Hao, Erhong}, + Date-Added = {2012-09-03 16:39:34 +0200}, + Date-Modified = {2012-09-03 16:39:48 +0200}, + Doi = {10.1021/jo101164a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo101164a}, + Journal = {J. Org. Chem.}, + Number = {17}, + Pages = {6035--6038}, + Title = {Synthesis and Functionalization of Asymmetrical Benzo-Fused BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Volume = {75}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo101164a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo101164a}} + +@article{Ulr11, + Abstract = { A general method for the synthesis of difluorobora-diisoindolomethene dyes with phenyl, p-anisole, or ethyl-thiophene substituents has been developed. The nature of the substituents allows modulation of the fluorescence from 650 to 780 nm. Replacement of the fluoro ligands by ethynyl-aryl or ethyl residues is facile using Grignard reagents. Several X-ray molecular structures have been determined, allowing establishment of structure--fluorescence relationships. When the steric crowding around the boron center is severe, the aromatic substituents α to the diisoindolomethene nitrogens are twisted out of coplanarity, and hypsochromic shifts are observed in the absorption and emission spectra. This shift reached 91 nm with ethyl substituents compared to fluoro groups. When ethynyl linkers are used, the core remains flat, and a bathochromic shift is observed. All the fluorophores exhibit relatively high quantum yields for emitters in the 650--800 nm region. When perylene or pyrene residues are connected to the dyes, almost quantitative energy transfer from them to the dye core occurs, providing large virtual Stokes shifts spanning from 8000 to 13 000 cm--1 depending on the nature of the dye. All the dyes are redox active, providing the Bodipy radical cation and anion in a reversible manner. Stepwise reduction or oxidation to the dication and dianion is feasible at higher potentials. We contend that the present work paves the way for the development of a new generation of stable, functionalized luminophores for bioanalytical applications. }, + Author = {Ulrich, Gilles and Goeb, S{\'e}bastien and De Nicola, Antoinette and Retailleau, Pascal and Ziessel, Raymond}, + Date-Added = {2012-09-03 16:37:46 +0200}, + Date-Modified = {2012-10-10 10:37:24 +0200}, + Doi = {10.1021/jo200246q}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200246q}, + Journal = {J. Org. Chem.}, + Number = {11}, + Pages = {4489-4505}, + Title = {Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200246q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200246q}} + +@article{Wit01, + Abstract = {The absorption, fluorescence, fluorescence quantum yield, and photostability of five BODIPY dyes are characterized and compared as single dyes in two environments, in 40-nm polystyrene spheres and in solution. The absorption and fluorescence spectra of the dyes in spheres are similar in profile but shifted to lower energies compared to those in solution. All the dyes are highly fluorescent, with three having fluorescence quantum yields of 1.0. For three of the five dyes, the yields were the same in spheres as in solution (1.00, 1.00, and 0.73). The high concentration of these dyes in spheres does not quench their fluorescence. For two other dyes the yields dropped, from 1.00 to 0.55 in one case and 0.83 to 0.50 in another, comparing the dyes in solution versus in spheres. The photodegradation of the dyes decreases in spheres compared to in solution in all but one case. For one dye, it decreases as much as 800-fold. Dyes overlooked because of low fluorescence or stability in solution could become useful fluorescent materials in the microsphere environment.}, + Author = {Wittmershaus, Bruce P. and Skibicki, Jamie J. and McLafferty, Jason B. and Zhang, Yu-Zhong and Swan, Sharon}, + Date-Added = {2012-09-03 16:32:32 +0200}, + Date-Modified = {2012-09-04 08:47:39 +0200}, + Issn = {1053-0509}, + Issue = {2}, + Journal = {J. Fluores.}, + Keyword = {Biom{\'e}decine et Sciences de la vie}, + Pages = {119-128}, + Publisher = {Springer Netherlands}, + Title = {Spectral Properties of Single BODIPY Dyes in Polystyrene Microspheres and in Solutions}, + Url = {http://dx.doi.org/10.1023/A:1016629518660}, + Volume = {11}, + Year = {2001}, + Bdsk-Url-1 = {http://dx.doi.org/10.1023/A:1016629518660}} + +@article{Lee11, + Abstract = { 1,7-Dihalogenated boron dipyrromethene dyes were successfully synthesized and substituted, thus providing an entry to the final, elusive reactivity pattern. The spectroscopic properties of 1,7-disubstituted BODIPY dyes were studied and are discussed as a function of their structure. }, + Author = {Leen, Volker and Miscoria, Dominique and Yin, Shouchun and Filarowski, Aleksander and Molisho Ngongo, Joseph and Van der Auweraer, Mark and Boens, No{\"e}l and Dehaen, Wim}, + Date-Added = {2012-09-03 16:28:04 +0200}, + Date-Modified = {2012-09-03 16:28:13 +0200}, + Doi = {10.1021/jo201082z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201082z}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {8168-8176}, + Title = {1,7-Disubstituted Boron Dipyrromethene (BODIPY) Dyes: Synthesis and Spectroscopic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201082z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201082z}} + +@article{Yu11, + Abstract = {Formylation has been performed on pyrrole-unsubstituted dipyrromethanes 1 and boron--dipyrrin (BODIPY) dyes 4 based on a Vilsmeier--Haack reaction. It is highly regioselective and complementary and occurs exclusively at the α- and β-position, respectively, for pyrrole-unsubstituted dipyrromethanes 1 and BODIPY dyes 4. This regioselective formylation enables the syntheses of a variety of α- and β-substituted BODIPY dyes. The installation of formyl groups affects the electronic properties of the BODIPY chromophore, resulting in red- and blueshifts of the absorption and emission maxima, respectively, for the α- and β-formylatedBODIPYs 3 and 5.}, + Author = {Yu, Changjiang and Jiao, Lijuan and Yin, Hao and Zhou, Jinyuan and Pang, Weidong and Wu, Yangchun and Wang, Zhaoyun and Yang, Gaosheng and Hao, Erhong}, + Date-Added = {2012-09-03 16:17:24 +0200}, + Date-Modified = {2012-09-03 16:17:35 +0200}, + Doi = {10.1002/ejoc.201100736}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {BODIPY, Fluorescence, Dyes/pigments, Synthetic methods}, + Number = {28}, + Pages = {5460--5468}, + Publisher = {WILEY-VCH Verlag}, + Title = {α-/β-Formylated Boron--Dipyrrin (BODIPY) Dyes: Regioselective Syntheses and Photophysical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.201100736}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100736}} + +@article{Rih09, + Abstract = {Novel thienyl-borondiazadipyrromethene (Bodipy) dyes have been prepared using boronic acids or boronate reagents as cross-coupling mediators. A key dichloro/bromo-Bodipy starting material appears to be a useful starting material for such coupling reactions, enabling the synthesis of various symmetrically and unsymmetrically substituted thienyl-dyes. An alternative means of introducing thienyl substituents is through Knoevenagel substitution in the 3 and 5 positions of Bodipy by reaction with a formyl-functionalized thiophene derivative, resulting in systems of extended delocalization. All these Bodipy derivatives are stable and exhibit pronounced fluorescence on irradiation in the S0{\^a}†'S1 transition.}, + Author = {Sandra Rihn and Pascal Retailleau and Nicolas Bugsaliewicz and Antoinette De Nicola and Raymond Ziessel}, + Date-Added = {2012-09-03 16:15:34 +0200}, + Date-Modified = {2012-12-13 16:26:13 +0000}, + Doi = {10.1016/j.tetlet.2009.09.163}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Keywords = {Fluorescence}, + Number = {50}, + Pages = {7008 - 7013}, + Title = {Versatile synthetic methods for the engineering of thiophene-substituted Bodipy dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Volume = {50}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403909019066}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2009.09.163}} + +@article{Pav90, + Author = {Pavlopoulos, T. G. and Boyer, J. H. and Shah, M. and Thangaraj, K. and Soong, M. L.}, + Date-Added = {2012-09-03 16:04:35 +0200}, + Date-Modified = {2012-09-03 16:05:30 +0200}, + Journal = {Appl. Opt.}, + Pages = {3885--3886}, + Title = {Laser action from 2,6,8-position trisubstituted 1,3,5,7-tetramethylpyrromethene-BF2 complexes:part 1}, + Volume = {29}, + Year = {1990}} + +@article{Lir07, + Abstract = { The asymmetrically substituted BODIPY dyes 9a and 9b have been synthesized through a key redox step involving the α-nitroso derivative of the starting pyrrol. Both dyes emit fluorescence with quantum yields of ca. 0.7, but only 8b behaves as a good laser dye, with an efficiency of 48% in ethanol solution. }, + Author = {Liras, Marta and Ba{\~n}uelos Prieto, Jorge and Pintado-Sierra, Mercedes and Garc{\'\i}a-Moreno, Inmaculada and Costela, {\'A}ngel and Infantes, Lourdes and Sastre, Roberto and Amat-Guerri, Francisco}, + Date-Added = {2012-09-03 15:58:10 +0200}, + Date-Modified = {2012-12-12 12:36:59 +0000}, + Doi = {10.1021/ol701674b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol701674b}, + Journal = {Org. Lett.}, + Number = {21}, + Pages = {4183-4186}, + Title = {Synthesis, Photophysical Properties, and Laser Behavior of 3-Amino and 3-Acetamido BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Volume = {9}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol701674b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol701674b}} + +@article{Ban11, + Abstract = {The development of highly efficient and stable blue-emitting dyes to overcome some of the most important shortcomings of available chromophores is of great technological importance for modern optical, analytical, electronic, and biological applications. Here, we report the design, synthesis and characterization of new tailor-made BODIPY dyes with efficient absorption and emission in the blue spectral region. The major challenge is the effective management of the electron-donor strength of the substitution pattern, in order to modulate the emission of these novel dyes over a wide spectral range (430--500 nm). A direct relationship between the electron-donor character of the substituent and the extension of the spectral hypsochromic shift is seen through the energy increase of the LUMO state. However, when the electron-donor character of the substituent is high enough, an intramolecular charge-transfer process appears to decrease the fluorescence ability of these dyes, especially in polar media. Some of the reported novel BODIPY dyes provide very high fluorescence quantum yields, close to unity, and large Stokes shifts, leading to highly efficient tunable dye lasers in the blue part of the spectrum; this so far remains an unexploited region with BODIPYs. In fact, under demanding transversal pumping conditions, the new dyes lase with unexpectedly high lasing efficiencies of up to 63 %, and also show high photostabilities, outperforming the laser action of other dyes considered as benchmarks in the same spectral region. Considering the easy synthetic protocol and the wide variety of possible substituents, we are confident that this strategy could be successfully extended for the development of efficient blue-edge emitting materials and devices, impelling biophotonic and optoelectronic applications.}, + Author = {Banuelos, Jorge and Martin, Virginia and Gomez-Duran, C. F. Azael and Cordoba, Ismael J. Arroyo and Pena-Cabrera, Eduardo and Garcia-Moreno, Inmaculada and Costela, Angel and Perez-Ojeda, M. Eugenia and Arbeloa, Teresa and Arbeloa, Inigo Lopez}, + Date-Added = {2012-09-03 15:52:25 +0200}, + Date-Modified = {2016-10-08 17:30:38 +0000}, + Doi = {10.1002/chem.201003689}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {BODIPY, charge transfer, dyes/pigments, lasers, photophysics}, + Number = {26}, + Pages = {7261--7270}, + Publisher = {WILEY-VCH Verlag}, + Title = {New 8-Amino-BODIPY Derivatives: Surpassing Laser Dyes at Blue-Edge Wavelengths}, + Volume = {17}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.201003689}} + +@article{Arr09, + Abstract = { Fully unsubstituted 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) 1 was prepared. Reaction of 8-thiomethylbodipy 2 with triethylsilane in the presence of a catalytic amount of Pd and a stoichiometric amount of copper(I) thienyl-2-carboxylate (CuTC) in THF at 55 $\,^{\circ}$C gave compound 1 in nearly quantitative yield. This compound displays high quantum yields (up to 93%) in polar solvents including water. Its optical properties and crystal structure are discussed. }, + Author = {Arroyo, Ismael J. and Hu, Rongrong and Merino, Gabriel and Tang, Ben Zhong and Pena-Cabrera, Eduardo}, + Date-Added = {2012-09-03 13:50:29 +0200}, + Date-Modified = {2012-09-04 08:44:08 +0200}, + Doi = {10.1021/jo901014w}, + Journal = {J. Org. Chem.}, + Number = {15}, + Pages = {5719-5722}, + Title = {The Smallest and One of the Brightest. Efficient Preparation and Optical Description of the Parent Borondipyrromethene System}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Volume = {74}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo901014w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo901014w}} + +@article{Chi13a, + Author = {Chibani, S. and Le Guennic, B. and Charaf-Eddin, A. and Laurent, A. D. and Jacquemin , D.}, + Date-Added = {2012-08-28 10:19:03 +0200}, + Date-Modified = {2014-05-05 16:14:23 +0000}, + Journal = {Chem. Sci.}, + Pages = {1950-1963}, + Title = {Revisiting the Optical Signatures of BODIPY with Ab Initio Tools}, + Volume = {4}, + Year = {2013}} + +@article{Liu11c, + Author = {Liu, J. and Liang, W. Z.}, + Date-Added = {2012-08-27 14:37:03 +0200}, + Date-Modified = {2017-05-02 14:30:08 +0000}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {014113}, + Title = {Analytical Hessian of Electronic Excited States in Time-Dependent Density Functional Theory With Tamm-Dancoff Approximation}, + Volume = {135}, + Year = {2011}} + +@book{Mar06b, + Address = {Heidelberg}, + Date-Added = {2012-08-23 16:36:01 +0200}, + Date-Modified = {2013-03-07 15:46:22 +0000}, + Editor = {Marques, M. A. L. and Ullrich, C. A. and Nogueira, F. and Rubio, A. and Burke, K. and Gross, E. K. U.}, + Pages = {591}, + Publisher = {Springer-Verlag}, + Series = {Lecture Notes in Physics}, + Title = {Time-Dependent Density Functional Theory}, + Volume = 706, + Year = 2006} + +@article{Che03c, + Author = {Chelikowsky, J. R. and Kronik, L. and Vasiliev, I.}, + Date-Added = {2012-08-23 16:27:04 +0200}, + Date-Modified = {2012-08-23 16:28:07 +0200}, + Journal = {J. Phys. Condens. Mat.}, + Pages = {R1517--R1547}, + Title = {Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals}, + Volume = {15}, + Year = {2003}} + +@article{Gro96, + Author = {Gross, E. K. U. and Dobson, J. F. and Petersilka, M.}, + Date-Added = {2012-08-23 16:21:30 +0200}, + Date-Modified = {2012-08-23 16:22:21 +0200}, + Journal = {Top. Curr. Chem.}, + Pages = {81--172}, + Title = {Density functional theory of time-dependent phenomena}, + Volume = {181}, + Year = {1996}} + +@book{Par89, + Address = {New York}, + Author = {Parr, R. G. and Yang, W.}, + Date-Added = {2012-08-23 14:34:22 +0200}, + Date-Modified = {2012-08-23 14:35:10 +0200}, + Publisher = {Oxford University Press}, + Title = {Density-Functional Theory of Atoms and Molecules}, + Year = {1989}} + +@book{San07, + Address = {Hoboken, New Jersey}, + Author = {Schanda, J.}, + Date-Added = {2012-08-22 17:24:59 +0200}, + Date-Modified = {2012-08-22 17:26:42 +0200}, + Publisher = {Wiley}, + Title = {Colorimetry: Understanding the CIE System}, + Year = {2007}} + +@article{Jac12e, + Author = {Jacquemin , D. and Br\'emond, E. and Ciofini, I. and Adamo, C.}, + Date-Added = {2012-08-22 11:23:46 +0200}, + Date-Modified = {2012-08-22 11:24:23 +0200}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {468--471}, + Title = {Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example}, + Volume = {3}, + Year = {2012}} + +@article{Cio12, + Author = {Ciofini, I. and Le Bahers, T. and Adamo, C. and Odobel, F. and Jacquemin, D.}, + Date-Added = {2012-08-21 14:37:43 +0200}, + Date-Modified = {2013-11-25 12:19:43 +0000}, + Journal = {J. Phys. Chem. C}, + Note = {Erratum: \emph{ibidem} 14736--14736}, + Pages = {11946--11955; Erratum: \emph{ibidem} 14736--14736}, + Title = {Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory}, + Volume = {116}, + Year = {2012}} + +@article{Rur01b, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2012-07-09 20:18:33 +0200}, + Date-Modified = {2012-07-09 20:19:04 +0200}, + Journal = {New. J. Chem.}, + Pages = {289--292}, + Volume = {25}, + Year = {2001}} + +@article{Kub10, + Author = {Yuji Kubo and Yu Minowa and Takayuki Shoda and Kimiya Takeshita}, + Date-Added = {2012-07-09 20:17:48 +0200}, + Date-Modified = {2012-07-09 20:17:48 +0200}, + Doi = {10.1016/j.tetlet.2010.01.070}, + Issn = {0040-4039}, + Journal = {Tetrahedron Lett.}, + Number = {12}, + Pages = {1600--1602}, + Title = {Synthesis of a new type of dibenzopyrromethene boron complex with near-infrared absorption property}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Volume = {51}, + Year = {2010}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040403910001188}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tetlet.2010.01.070}} + +@article{Byr09, + Author = {Byrne, A. T. and O'Connor, A. E. and Hall, M. and Murtagh, J. and O'Neill, K. and Curran, K. M. and Mongrain, K. and Rousseau, J. A. and Lecomte, R. and McGee, S. and Callanan, J. J. and O'Shea, D. F. and Gallagher, W. M.}, + Date-Added = {2012-07-09 19:57:39 +0200}, + Date-Modified = {2012-07-09 19:59:26 +0200}, + Journal = {Br. J. Cancer.}, + Pages = {1565--1573}, + Title = {Vascular-targeted photodynamic therapy with BF2-chelated Tetraaryl-Azadipyrromethene agents: a multi-modality molecular imaging approach to therapeutic assessment}, + Volume = {101}, + Year = {2009}} + +@article{Ada10b, + Abstract = { Novel aza-BODIPY derivatives substituted with heavy atoms such as bromine and iodine were synthesized, and their triplet and singlet oxygen generation efficiencies have been investigated. These derivatives showed absorption in the NIR region with high molar extinction coefficients. The dye substituted with four iodine atoms showed yields of ΦT = 0.78 and Φ(1O2) = 0.70, which are the highest values so far obtained for the aza-BODIPY derivatives. }, + Author = {Adarsh, Nagappanpillai and Avirah, Rekha R. and Ramaiah, Danaboyina}, + Date-Added = {2012-07-09 19:53:38 +0200}, + Date-Modified = {2012-07-09 19:53:52 +0200}, + Doi = {10.1021/ol102562k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol102562k}, + Journal = {Org. Lett.}, + Number = {24}, + Pages = {5720-5723}, + Title = {Tuning Photosensitized Singlet Oxygen Generation Efficiency of Novel Aza-BODIPY Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Volume = {12}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol102562k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol102562k}} + +@article{Shi12, + Abstract = {A new distyryl boron dipyrromethene (BODIPY) with two bis(1,2,3-triazole)amino substituents has been prepared by typical Knoevenagel condensation followed by click reaction. The compound selectively binds to Cu2+ and Hg2+ ions in CH3CN/H2O (1:1 v/v) to give remarkably blueshifted electronic absorption and fluorescence bands as a result of inhibition of the intramolecular charge-transfer process upon binding to these metal ions. The color changes can be easily seen by the naked eye. The binding stoichiometry between this probe and Cu2+ ions has been determined to be 1:2 by a Job plot of the fluorescence data with a binding constant of ((6.2$\pm$0.6)×109) M--2. The corresponding value for Hg2+ ions is about sixfold smaller.}, + Author = {Shi, Wen-Jing and Liu, Jian-Yong and Ng, Dennis K. P.}, + Date-Added = {2012-07-09 19:50:19 +0200}, + Date-Modified = {2012-07-09 19:50:26 +0200}, + Doi = {10.1002/asia.201100598}, + Issn = {1861-471X}, + Journal = {Chem. Asian J.}, + Keywords = {boron dipyrromethene, copper, fluorescence, sensors, mercury}, + Number = {1}, + Pages = {196--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {A Highly Selective Colorimetric and Fluorescent Probe for Cu2+ and Hg2+ Ions Based on a Distyryl BODIPY with Two Bis(1,2,3-triazole)amino Receptors}, + Url = {http://dx.doi.org/10.1002/asia.201100598}, + Volume = {7}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/asia.201100598}} + +@article{Jun09, + Abstract = { A molecule that transfers energy through bonds from a donor to an acceptor was prepared with a pH sensitive donor function (fluorescein). At pH values above 6.5, minimal energy transfer occurred, and the probe emitted green fluorescence (ca. 520 nm) when excited at the donor (488 nm). Below pH 6.0 however, energy transfer is efficient; hence excitation at the donor causes emission at the acceptor part (600 nm). This probe was used to image a conjugate of the probe with bovine serum albumin that was imported into endosomes or in the cytosol using the noncovalently bound carrier, Pep-1, at 37 and 4 $\,^{\circ}$C, respectively. The more acidic environment of the endosomes was conspicuous from the red fluorescence of the probe. }, + Author = {Han, Junyan and Loudet, Aurore and Barhoumi, Rola and Burghardt, Robert C. and Burgess, Kevin}, + Date-Added = {2012-07-09 19:48:02 +0200}, + Date-Modified = {2012-07-09 19:48:19 +0200}, + Doi = {10.1021/ja8073374}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja8073374}, + Journal = {J. Am. Chem. Soc.}, + Number = {5}, + Pages = {1642-1643}, + Title = {A Ratiometric pH Reporter For Imaging Protein-dye Conjugates In Living Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Volume = {131}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8073374}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8073374}} + +@article{Zhe08b, + Abstract = {Novel fluorescent, conformationally restricted dipyrromethene boron difluoride (BODIPY) dyes have been prepared by introducing a naphthalenyl group at the meso position of the BODIPY core. These BODIPY dyes exhibit increased fluorescence quantum yields compared with dyes that have a meso-position phenyl group with internal rotation. The absorption and emission wavelengths of such conformationally restricted BODIPY dyes can be easily tuned to the near-IR range by derivatization through a condensation reaction with benzaldehyde derivatives. The two-photon absorption properties of these BODIPY dyes were also investigated and the results show that they exhibit increased two-photon excited fluorescence compared to analogue dyes that contain a phenyl group. The one- and two-photon fluorescence imaging of living cells by using selected BODIPY dyes has been successfully demonstrated.}, + Author = {Zheng, Qingdong and Xu, Gaixia and Prasad, Paras N.}, + Date-Added = {2012-07-09 19:45:12 +0200}, + Date-Modified = {2012-07-09 19:45:35 +0200}, + Doi = {10.1002/chem.200800309}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {dyes/pigments, fluorescent probes, imaging agents, luminescence, two-photon absorption}, + Number = {19}, + Pages = {5812--5819}, + Publisher = {WILEY-VCH Verlag}, + Title = {Conformationally Restricted Dipyrromethene Boron Difluoride (BODIPY) Dyes: Highly Fluorescent, Multicolored Probes for Cellular Imaging}, + Url = {http://dx.doi.org/10.1002/chem.200800309}, + Volume = {14}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200800309}} + +@article{Leh12, + Abstract = { A sophisticated model of the natural light-harvesting antenna has been devised by decorating a C60 hexa-adduct with ten yellow and two blue boron dipyrromethene (Bodipy) dyes in such a way that the dyes retain their individuality and assist solubility of the fullerene. Unusually, the fullerene core is a poor electron acceptor and does not enter into light-induced electron-transfer reactions with the appended dyes, but ineffective electronic energy transfer from the excited-state dye to the C60 residue competes with fluorescence from the yellow dye. Intraparticle electronic energy transfer from yellow to blue dyes can be followed by steady-state and time-resolved fluorescence spectroscopy and by excitation spectra for isolated C60 nanoparticles dissolved in dioxane at 293 K and at 77 K. The decorated particles can be loaded into polymer films by spin coating from solution. In the dried film, efficient energy transfer occurs such that photons absorbed by the yellow dye are emitted by the blue dye. Films can also be prepared to contain C60 nanoparticles loaded with the yellow Bodipy dye but lacking the blue dye and, under these circumstances, electronic energy migration occurs between yellow dyes appended to the same nanoparticle and, at higher loading, to dye molecules on nearby particles. Doping these latter polymer films with the mixed-dye nanoparticle coalesces these multifarious processes in a single system. Thus, long-range energy migration occurs among yellow dyes attached to different particles before trapping at a blue dye. In this respect, the film resembles the natural photosynthetic light-harvesting complexes, albeit at much reduced efficacy. The decorated nanoparticles sensitize amorphous silicon photocells. }, + Author = {Lehl, Julien and Nierengarten, Jean-Fran{\c c}ois and Harriman, Anthony and Bura, Thomas and Ziessel, Raymond}, + Date-Added = {2012-07-09 19:37:48 +0200}, + Date-Modified = {2012-07-09 19:38:10 +0200}, + Doi = {10.1021/ja206894z}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja206894z}, + Journal = {J. Am. Chem. Soc.}, + Number = {2}, + Pages = {988-998}, + Title = {Artificial Light-Harvesting Arrays: Electronic Energy Migration and Trapping on a Sphere and between Spheres}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Volume = {134}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja206894z}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja206894z}} + +@article{Fla11, + Abstract = { The preparation of a novel donor--acceptor material, consisting of a red/near-infrared (NIR) absorbing boron azadipyrromethene donor covalently attached to a highly functionalized single-wall carbon nanotube (SWNT) acceptor, which bears great potential in the field of organic photovoltaics, has been demonstrated. Both purification and covalent functionalization of SWNTs have been demonstrated using a number of complementary characterization techniques, including atomic force microscopy, Raman, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared, and NIR-photoluminescence spectroscopy, and a functionalization density of approximately 1 donor molecule per 100 SWNT atoms has been estimated by XPS. The redox behavior of the fluorophore has been investigated by electrochemistry and spectroelectrochemistry as well as by pulse radiolysis. The donor--acceptor properties of the material have been characterized by means of various spectroscopic techniques, such as UV--vis NIR absorption spectroscopy, steady-state and time-resolved fluorescence spectroscopy, and time-resolved transient absorption spectroscopy. Charge transfer from the photoexcited donor to the SWNT acceptor has been confirmed with a radical ion pair state lifetime of about 1.2 ns. }, + Author = {Flavin, Kevin and Lawrence, Katherine and Bartelmess, Juergen and Tasior, Mariusz and Navio, Cristina and Bittencourt, Carla and O'Shea, Donal F. and Guldi, Dirk M. and Giordani, Silvia}, + Date-Added = {2012-07-09 19:37:01 +0200}, + Date-Modified = {2012-07-09 19:37:07 +0200}, + Doi = {10.1021/nn102831x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/nn102831x}, + Journal = {ACS Nano}, + Number = {2}, + Pages = {1198-1206}, + Title = {Synthesis and Characterization of Boron Azadipyrromethene Single-Wall Carbon Nanotube Electron Donor--Acceptor Conjugates}, + Url = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Volume = {5}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/nn102831x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/nn102831x}} + +@article{Ert08, + Abstract = { A novel distyryl-substituted boradiazaindacene (BODIPY) dye displays interesting properties as a sensitizer in DSSC systems, opening the way to further exploration of structure--efficiency correlation within this class of dyes. }, + Author = {Erten-Ela, Sule and Yilmaz, M. Deniz and Icli, Burcak and Dede, Yavuz and Icli, Siddik and Akkaya, Engin U.}, + Date-Added = {2012-07-09 19:33:14 +0200}, + Date-Modified = {2012-07-09 19:40:03 +0200}, + Doi = {10.1021/ol8010612}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol8010612}, + Journal = {Org. Lett.}, + Number = {15}, + Pages = {3299-3302}, + Title = {A Panchromatic Boradiazaindacene (BODIPY) Sensitizer for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Volume = {10}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol8010612}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol8010612}} + +@article{Mis00b, + Author = {Mishra, Amaresh and Behera, Rajani K. and Behera, Pradipta K. and Mishra, Bijaya K. and Behera, Gopa B.}, + Date-Added = {2012-07-09 19:28:33 +0200}, + Date-Modified = {2012-07-09 19:33:44 +0200}, + Doi = {10.1021/cr990402t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr990402t}, + Journal = {Chem. Rev.}, + Number = {6}, + Pages = {1973--2012}, + Title = {Cyanines during the 1990s:  A Review}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Volume = {100}, + Year = {2000}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr990402t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr990402t}} + +@article{Pan12, + Abstract = { The importance of long wavelength and near-infrared (NIR) imaging has dramatically increased due to the desire to perform whole animal and deep tissue imaging. The adoption of NIR imaging is also growing rapidly due to the availability of targeted biological agents for diagnosis and basic medical research that can be imaged in vivo. The wavelength range of 650--1450 nm falls in the region of the spectrum with the lowest absorption in tissue and therefore enables the deepest tissue penetration. This is the wavelength range we focus on with this review. To operate effectively, the imaging agents must both be excited and must emit in this long-wavelength window. We review the agents used for imaging by absorption, scattering, and excitation (such as fluorescence). Imaging agents comprise both aqueous soluble and insoluble species, both organic and inorganic, and unimolecular and supramolecular constructs. The interest in multimodal imaging, which involves delivery of actives, targeting, and imaging, requires nanoparticles or supramolecular assemblies. Nanoparticles for diagnostics also have advantages in increasing circulation time and increased imaging brightness relative to single molecule imaging agents. This has led to rapid advances in nanocarriers for long-wavelength, NIR imaging. }, + Author = {Pansare, Vikram J. and Hejazi, Shahram and Faenza, William J. and Prud'homme, Robert K.}, + Date-Added = {2012-07-09 19:09:12 +0200}, + Date-Modified = {2012-07-09 19:09:27 +0200}, + Doi = {10.1021/cm2028367}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm2028367}, + Journal = {Chem. Mater.}, + Number = {5}, + Pages = {812-827}, + Title = {Review of Long-Wavelength Optical and NIR Imaging Materials: Contrast Agents, Fluorophores, and Multifunctional Nano Carriers}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Volume = {24}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm2028367}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm2028367}} + +@article{Hum96, + Author = {Humbach, O. and Fabian, H. and Grzesik, U. and Haken, U. and Heitmann, W.}, + Date-Added = {2012-07-09 19:04:17 +0200}, + Date-Modified = {2012-07-09 19:05:32 +0200}, + Journal = {J. Non-Cryst. Solids}, + Pages = {19--26}, + Title = {Analysis of OH absorption bands in synthetic silica}, + Volume = {203}, + Year = {1996}} + +@article{Har00, + Author = {Harrisson, M. T. and Kershaw, S. V. and Burt, M. G. and Rogach, A. L. and Kornowski, A. and Eychm\"uller, A. and Weller, H.}, + Date-Added = {2012-07-09 19:01:01 +0200}, + Date-Modified = {2012-07-09 19:02:52 +0200}, + Journal = {Pure Appl. Chem.}, + Number = {1--2}, + Pages = {295--307}, + Title = {Colloidal nanocrystals for telecommunications. Complete coverage of the low-loss fiber windows by mercury telluride quantum dots}, + Volume = {72}, + Year = {2000}} + +@misc{zzz-bod-5, + Date-Added = {2012-07-06 14:15:50 +0200}, + Date-Modified = {2012-07-06 14:15:50 +0200}, + Note = {Using the ZPVE correction obtained on the \emph{naked} dye, {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-4, + Date-Added = {2012-07-06 13:49:12 +0200}, + Date-Modified = {2012-07-06 13:49:12 +0200}, + Note = {B3LYP: 1.975 eV {\bfseries 15(a)} and 2.150 eV {\bfseries 15(Hg$^{2+}$)}; BMK: 2.082 eV {\bfseries 15(a)} and 2.238 eV {\bfseries 15(Hg$^{2+}$)}.}} + +@misc{zzz-bod-3, + Date-Added = {2012-07-06 13:19:41 +0200}, + Date-Modified = {2012-07-06 13:19:41 +0200}, + Note = {Value computed in gas phase with counterpoise, CP, corrections for BSSE effects (gas phase model was used because PCM-CP corrections are not implemented in the Gaussian09).}} + +@misc{zzz-bod-2, + Date-Added = {2012-06-28 10:31:29 +0200}, + Date-Modified = {2012-06-28 10:31:29 +0200}, + Note = {The SS correction is +0.121 eV with 6-31G(d) and +0.126 eV with 6-311+G(2d,p).}} + +@article{Tra11, + Author = {Trani, F. and Scalmani, G. and Zheng, G. S. and Carnimeo, I. and Frisch, M. J. and Barone, Vincenzo}, + Date-Added = {2012-06-21 15:07:39 +0200}, + Date-Modified = {2012-06-21 15:09:00 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3304--3313}, + Title = {Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States}, + Volume = {7}, + Year = {2011}} + +@article{Pev12, + Author = {Peverati, R. and Truhlar, D. G.}, + Date-Added = {2012-06-21 14:13:24 +0200}, + Date-Modified = {2018-03-02 03:54:12 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {32}, + Pages = {11363--11370}, + Title = {Performance of the M11 and M11-L Density Functionals for Calculations of Electronic Excitation Energies by Adiabatic Time-Dependent Density Functional Theory}, + Volume = {14}, + Year = {2012}} + +@article{Bae11, + Author = {Baer, R. and Kronik, L. and K{\"u}mmel, S.}, + Date-Added = {2012-06-21 09:43:37 +0200}, + Date-Modified = {2012-06-21 09:44:43 +0200}, + Journal = {Chem. Phys.}, + Number = {1}, + Pages = {1--176}, + Title = {Open problems and new solutions in time dependent density functional theory}, + Volume = {391}, + Year = {2011}} + +@article{Mar09c, + Author = {Marques, M. A. L. and Rubio, A.}, + Date-Added = {2012-06-21 09:33:14 +0200}, + Date-Modified = {2013-01-21 08:59:57 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4436--4436}, + Title = {Time-dependent density-functional theory}, + Volume = {11}, + Year = {2009}} + +@article{Wan10b, + Author = {Wang, Y. W. and Descalzo, A. B. and Shen, Z. and You, X. Z. and Rurack, K.}, + Date-Added = {2012-06-20 10:22:02 +0200}, + Date-Modified = {2012-06-20 10:23:26 +0200}, + Journal = {Chem. Eur. J.}, + Number = {9}, + Pages = {2887--2903}, + Title = {Dihydronaphthalene-Fused Boron--Dipyrromethene (BODIPY) Dyes: Insight into the Electronic and Conformational Tuning Modes of BODIPY Fluorophores}, + Volume = {16}, + Year = {2010}} + +@article{Bel12, + Author = {Bellier, Q. and Dalier, F. and Jeanneau, E. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:38 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/bellier_2012a.pdf:PDF}, + Journal = {New J. Chem.}, + Keywords = {Aza-bodipy, NIR, Dyes}, + Owner = {bleguenn}, + Pages = {768-773}, + Timestamp = {2012.05.30}, + Title = {Thiophene-substituted aza-bodipy as a strategic synthon for the design of near-infrared dyes}, + Volume = {36}, + Year = {2012}} + +@article{Bou09a, + Author = {Bouit, P.-A. and Kamada, K. and Feneyrou, P. and Berginc, G. and Toupet, L. and Maury, O. and Andraud, C.}, + Comment = {P}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:47:59 +0200}, + File = {:Users/bleguenn/bibliography/olivier/bouit_2009a.pdf:PDF}, + Journal = {Adv. Mater.}, + Keywords = {Two-photon, Absorption spectra, Bodipy, Aza-bodipy}, + Owner = {bleguenn}, + Pages = {1151-1154}, + Timestamp = {2010.09.27}, + Title = {Two-Photon Absorption-Related Properties of Functionalized BODIPY Dyes in the Infrared Range up to Telecommunication Wavelengths}, + Volume = {21}, + Year = {2009}} + +@article{Did09, + Author = {Didier, P. and Ulrich, G. and M{\'e}ly, Y. and Ziessel, R.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:36 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/didier_2009a.pdf:PDF}, + Journal = {Org. Biomol. Chem.}, + Keywords = {Bodipy, Two-photon}, + Owner = {bleguenn}, + Pages = {3639-3642}, + Timestamp = {2012.05.30}, + Title = {Improved push-pull-push E-Bodipy fluorophores for two-photon cell-imaging}, + Volume = {7}, + Year = {2009}} + +@article{Kul09, + Author = {Kulinich, A. V. and Ishchenko, A. A.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:52:31 +0200}, + File = {:Users/bleguenn/bibliography/cyanine/kulinich_2009a.pdf:PDF}, + Journal = {Russ. Chem. Rev.}, + Keywords = {Cyanine}, + Owner = {bleguenn}, + Pages = {141-162}, + Timestamp = {2011.03.21}, + Title = {Merocyanine dyes: synthesis, structure, properties and applications}, + Volume = {78}, + Year = {2009}} + +@article{Rou09, + Author = {Rousseau, T. and Cravino, A. and Bura, T. and Ulrich, G. and Ziessel, R. and Roncali, J.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:50:07 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/rousseau_2009a.pdf:PDF}, + Journal = {Chem. Commun.}, + Keywords = {Bodipy, Dyes, Solar cells}, + Owner = {bleguenn}, + Pages = {1673-1675}, + Timestamp = {2012.05.30}, + Title = {BODIPY derivatives as donor materials for bulk heterojunction solar cells}, + Year = {2009}} + +@article{Whi01a, + Author = {Whited, M. T. and Djurovich, P. I. and Roberts, S. T. and Durrell, A. C. and Schlenker, C. W. and Bradforth, S. E. and Thompson, M. E.}, + Date-Added = {2012-06-01 13:47:28 +0200}, + Date-Modified = {2012-06-01 13:48:28 +0200}, + File = {:Users/bleguenn/bibliography/aza-bodipy/whited_2011.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {NIR, Bodipy, Platinum}, + Owner = {bleguenn}, + Pages = {88-96}, + Timestamp = {2012.05.30}, + Title = {Singlet and Triplet Excitation Management in a Bichromophoric Near-Infrared-Phosphorescent BODIPY-Benzoporphyrin Platinum Complex}, + Volume = {133}, + Year = {2011}} + +@article{Imp09c, + Abstract = {The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-{\"I}‰PBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a {\"I}€ {\^a}†' {\"I}€{\^a}ˆ--- transition, with respect to the lowest energy dark excited state, with n {\^a}†' {\"I}€{\^a}ˆ--- character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations.}, + Author = {Roberto Improta and Vincenzo Barone}, + Date-Added = {2012-05-31 13:56:01 +0200}, + Date-Modified = {2013-11-13 10:06:35 +0000}, + Doi = {10.1016/j.theochem.2009.02.021}, + Issn = {0166-1280}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Keywords = {DNA}, + Number = {1--3}, + Pages = {87 - 93}, + Title = {PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model}, + Url = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Volume = {914}, + Year = {2009}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128009001298}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.theochem.2009.02.021}} + +@article{Avi11, + Author = {Avila Ferrer, F. J. and Improta, R. and Santoro, F. and Barone, V.}, + Date-Added = {2012-05-31 13:52:36 +0200}, + Date-Modified = {2012-05-31 13:53:26 +0200}, + Journal = {Phys. Chem. Chem. Phys.}, + Number = {38}, + Pages = {17007--17012}, + Title = {Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach}, + Volume = {13}, + Year = {2011}} + +@article{Li06, + Author = {Li, X. and Frisch, M. J.}, + Date-Added = {2012-05-31 13:37:10 +0200}, + Date-Modified = {2012-05-31 13:53:27 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {835--839}, + Title = {Energy-represented DIIS within a hybrid geometry optimization method}, + Volume = {2}, + Year = {2006}} + +@article{Bue78, + Author = {Buenker, R. J. and Peyerimhoff, S. D. and Butscher, W.}, + Date-Added = {2012-05-31 13:20:31 +0200}, + Date-Modified = {2012-05-31 13:21:24 +0200}, + Journal = {Mol. Phys.}, + Number = {3}, + Pages = {771--791}, + Title = {APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES}, + Volume = {35}, + Year = {1978}} + +@article{McD88, + Author = {McDouall, J. J. and Peasley, K. and Robb, M. A.}, + Date-Added = {2012-05-31 13:17:29 +0200}, + Date-Modified = {2012-05-31 13:56:44 +0200}, + Journal = {Chem. Phys. Lett.}, + Pages = {183--189}, + Title = {A Simple MC-SCF Perturbation Theory: Orthogonal Valence Bond M{\o}ller-Plesset 2 (OVB-MP2)}, + Volume = {148}, + Year = {1988}} + +@article{Sta93, + Author = {Stanton, J. F. and Bartlett, R. J.}, + Date-Added = {2012-05-31 13:09:18 +0200}, + Date-Modified = {2017-04-26 13:13:05 +0000}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {7029--7039}, + Title = {The Equation of Motion Coupled-Cluster Method - A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition-Probabilities, and Excited-State Properties}, + Volume = {98}, + Year = {1993}} + +@misc{zzz-bod-1, + Date-Added = {2012-05-22 18:03:12 +0200}, + Date-Modified = {2012-07-19 08:36:40 +0200}, + Note = {To the best of our knowledge, this recent investigation by Zhang and coworkers, \cite{Zha12b} where theoretical (gas-phase) fluorescence wavelengths are presented for three dyes is the only work where Aza-BODIPY excited-state geometries have been determined. However, the authors did not compute the vibrational spectra of the excited-state, and hence, had no access to the 0-0 energies nor the vibronic couplings.}} + +@article{Luo03b, + Abstract = {Novel bisthienylethene-based tetraazaporphyrin and phthalocyanine hybrids (BTE--TAPs) were prepared as photo-switching molecules. All new compounds were characterized by mass spectrometry (MS), 1H NMR spectroscopy, elemental analysis, UV-vis absorption, and luminescence spectroscopy. All BTE--TAP compounds undergo open-to-closed and closed-to-open ring photoisomerizations in different quantum yields by irradiation with 365 nm or 730 nm light. The near-IR luminescence of the hybrids can be regulated in a reversible manner by the photoisomerization of the bisthienylethene moiety. These compounds are useful as fluorescent probes and as non-destructive readouts for erasable memory media. The phosphorescent BTE--TAP--PtII complex was also prepared, and its photochromism and changes in phosphorescence in a polycarbonate film were studied. These properties could give rise to other practical uses of BTE--TAP hybrids.}, + Author = {Luo, Q. and Chen, B. and Wang, M. and Tian, H.}, + Date-Added = {2012-05-12 10:29:12 +0200}, + Date-Modified = {2012-05-12 10:33:11 +0200}, + Doi = {10.1002/adfm.200390035}, + Issn = {1616-3028}, + Journal = {Adv. Func. Mater.}, + Keywords = {Phosphorescence, Photochromic materials, Phthalocyanines, Porphyrins}, + Number = {3}, + Pages = {233--239}, + Publisher = {WILEY-VCH Verlag}, + Title = {Mono-Bisthienylethene Ring-Fused versus Multi-Bisthienylethene Ring-Fused Photochromic Hybrids}, + Url = {http://dx.doi.org/10.1002/adfm.200390035}, + Volume = {13}, + Year = {2003}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200390035}} + +@article{Lou08b, + Abstract = {Fluorescent molecules that emit in the near infrared are potentially useful as probes for biotechnology. A relatively under-explored design for probes of this type are the aza-BODIPY dyes; this study was performed to enhance our understanding of these materials and ways in which they may be used in dye cassette systems. Thus, the aza-BODIPY dyes 1a{\^a}€``g were prepared. An advanced intermediate toward an eighth compound in the series, 6h, was made but it could not be complexed with boron effectively to give 1h. Spectroscopic properties of these compounds were recorded, and correlations between substituent effects, UV absorbance, fluorescence emissions, and quantum yields were made. Compound 1a was coupled with a fluorescein{\^a}€``alkyne derivative to give the energy transfer cassettes 2 and 3. Both these compounds gave poor energy transfer and the possible reasons for this were discussed.}, + Author = {Aurore Loudet and Rakeshwar Bandichhor and Liangxing Wu and Kevin Burgess}, + Date-Added = {2012-05-05 14:26:04 +0200}, + Date-Modified = {2012-05-05 14:26:11 +0200}, + Doi = {10.1016/j.tet.2008.01.117}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {Heterocyclic compounds}, + Number = {17}, + Pages = {3642 - 3654}, + Title = {Functionalized BF2 chelated azadipyrromethene dyes}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Volume = {64}, + Year = {2008}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402008001907}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2008.01.117}} + +@article{McD06, + Abstract = { The synthesis and sensing characteristics of a new class of organic colorimetric and fluorometric chemosensor which operates in the 850--650 nm spectral region is outlined. Judicious placing of amine substituents on the BF2-chelated tetraarylazadipyrromethene chromophore generates a triple absorption and emission responsive sensor. Dramatic pH responsive absorption and fluorescence changes can be observed across a broad acidity range, from pH 5 to 6 M HCl, in conjunction with a visible colorimetric change from red to purple to blue. }, + Author = {McDonnell, Shane O. and O'Shea, Donal F.}, + Date-Added = {2012-05-05 13:47:18 +0200}, + Date-Modified = {2012-07-09 20:21:55 +0200}, + Doi = {10.1021/ol061171x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol061171x}, + Journal = {Org. Lett.}, + Number = {16}, + Pages = {3493-3496}, + Title = {Near-Infrared Sensing Properties of Dimethlyamino-Substituted BF2--Azadipyrromethenes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Volume = {8}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol061171x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol061171x}} + +@article{Mei09, + Author = {Y. Mei and P. A. Bentley and W. Wang}, + Date-Added = {2012-05-04 08:31:48 +0200}, + Date-Modified = {2012-05-04 08:33:03 +0200}, + Journal = {Tetrahedron Lett.}, + Keywords = {experimental}, + Pages = {2447}, + Title = {A selective and sensitive chemosensor for Cu2+ based on 8-hydroxyquinoline}, + Volume = {47}, + Year = {2009}} + +@article{Rur02, + Author = {K. Rurack and U. Resch-Genger}, + Date-Added = {2012-05-04 08:30:03 +0200}, + Date-Modified = {2012-05-04 08:31:27 +0200}, + Journal = {Chem. Soc. Rev.}, + Keywords = {experimental}, + Pages = {116--127}, + Title = {Rigidization, preorientation and electronic decoupling---the `magic triangle' for the design of highly efficient fluorescent sensors and switches}, + Volume = {31}, + Year = {2002}} + +@article{Bon08, + Author = {L. Bonardi and G. Ulrich and R. Ziessel}, + Date-Added = {2012-05-04 08:27:50 +0200}, + Date-Modified = {2012-05-04 08:28:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {2183--2186}, + Title = {Tailoring the Properties of Boron--Dipyrromethene Dyes with Acetylenic Functions at the 2,6,8 and 4-B Substitution Positions}, + Volume = {10}, + Year = {2008}} + +@article{Cos07b, + Author = {A. Coskun and M.D. Yilmaz and E. U. Akkaya}, + Date-Added = {2012-05-04 08:26:49 +0200}, + Date-Modified = {2012-05-04 08:27:37 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {607--609}, + Title = {Bis(2-pyridyl)-Substituted Boratriazaindacene as an NIR-Emitting Chemosensor for Hg(II)}, + Volume = {9}, + Year = {2007}} + +@article{Tro90, + Author = {B. A. Trofimov}, + Date-Added = {2012-05-04 08:24:38 +0200}, + Date-Modified = {2012-05-04 08:32:42 +0200}, + Journal = {Adv. Heterocycl. Chem.}, + Keywords = {experimental}, + Pages = {177--301}, + Title = {Preparation of Pyrroles from Ketoximes and Acetylenes}, + Volume = {51}, + Year = {1990}} + +@article{Wei01, + Author = {R. Weissleder}, + Date-Added = {2012-05-04 08:21:25 +0200}, + Date-Modified = {2012-05-04 08:21:46 +0200}, + Journal = {Nat. Biotechnol}, + Keywords = {experimental}, + Number = {4}, + Pages = {316--317}, + Title = {A clearer vision for in vivo imaging}, + Volume = {19}, + Year = {2001}} + +@misc{zzz-bod-6, + Date-Added = {2012-05-04 07:45:38 +0200}, + Date-Modified = {2012-07-06 14:16:21 +0200}, + Note = {Using the ZPVE correction obtained on the corresponding structures with no counterions.}} + +@article{Gao11, + Abstract = { Solution-processable conjugated oligomers incorporating red-light absorbing azadipyrromethenes (aza-DIPY) within the main chain were synthesized via palladium-catalyzed Sonogashira coupling reactions. Thin films of these compounds absorbed light up to ∼1000 nm and displayed reversible reductions as ascertained by cyclic voltammetry experiments. Reactions with trifluoroboron etherate yielded materials displaying a unique combination of good solubility in organic solvents, low optical band gaps (∼1.3 eV), and high electron affinity (∼4.5 eV). }, + Author = {Gao, Lei and Senevirathna, Wasana and Sauv{\'e}, Genevi{\`e}ve}, + Date-Added = {2012-05-04 07:40:08 +0200}, + Date-Modified = {2012-05-04 07:40:18 +0200}, + Doi = {10.1021/ol202211t}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202211t}, + Journal = {Org. Lett.}, + Number = {19}, + Pages = {5354-5357}, + Title = {Azadipyrromethene-Based Conjugated Oligomers with Near-IR Absorption and High Electron Affinity}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202211t}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202211t}} + +@article{Zha12b, + Abstract = { In the orignial 1,3,5,7-tetraphenyl aza-BODIPY, replacing the phenyl rings with thiophene achieved significant bathochromic shifts. One of the target molecules, DPDTAB, emitting strong NIR fluorescence with a quantum yield of 0.46 in acetonitrile, is a very competitive NIR fluorophore. }, + Author = {Zhang, Xinfu and Yu, Haibo and Xiao, Yi}, + Date-Added = {2012-05-02 17:10:35 +0200}, + Date-Modified = {2012-05-02 17:10:54 +0200}, + Doi = {10.1021/jo201413b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo201413b}, + Journal = {J. Org. Chem.}, + Number = {1}, + Pages = {669-673}, + Title = {Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Volume = {77}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo201413b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo201413b}} + +@article{Gre11b, + Abstract = {A series of novel thiophene-substituted aza-BODIPY dyes were synthesized by means of a standard procedure and complemented by a Stille-coupling of a brominated species with 2-tributylstannylthiophene. The optical as well as the electrochemical properties of the compounds were investigated and compared to result of density functional theory (DFT) calculations. The influence of the thiophene substituents is discussed in dependence of the position at the aza-BODIPY core regarding the HOMO and LUMO frontier orbitals. The different distributions of the HOMO and LUMO coefficients over the BODIPY core lead to a variable influence of the thiophene substituents on the HOMO and LUMO energies, being the origin of the tunable optical and electrochemical properties.}, + Author = {Roland Gresser and Horst Hartmann and Marion Wrackmeyer and Karl Leo and Moritz Riede}, + Date-Added = {2012-05-02 16:34:59 +0200}, + Date-Modified = {2012-05-02 16:35:12 +0200}, + Doi = {10.1016/j.tet.2011.06.100}, + Issn = {0040-4020}, + Journal = {Tetrahedron}, + Keywords = {DFT calculations}, + Number = {37}, + Pages = {7148--7155}, + Title = {Synthesis of thiophene-substituted aza-BODIPYs and their optical and electrochemical properties}, + Url = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Volume = {67}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0040402011009951}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.tet.2011.06.100}} + +@article{Bau98, + Author = {R. Bauernschmitt and R. Ahlrichs and F. H. Hennrich and M. M. Kappes}, + Date-Added = {2012-05-02 16:03:10 +0200}, + Date-Modified = {2012-05-02 16:03:14 +0200}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {experimental}, + Pages = {5052-5059}, + Volume = {120}, + Year = {1998}} + +@article{Pet96, + Author = {M. Petersilka and U. J. Gossman and E. K. U. Gross}, + Date-Added = {2012-05-02 16:01:46 +0200}, + Date-Modified = {2013-03-07 16:00:39 +0000}, + Journal = {Phys. Rev. Lett.}, + Pages = {1212--1215}, + Volume = {76}, + Year = {1996}} + +@article{Hun97, + Author = {S. C. Hung and Mathies, R. A. and Glazer, A. N.}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:43:30 +0200}, + Journal = {Anal. Biochem.}, + Keywords = {experimental}, + Number = {1}, + Pages = {78--88}, + Title = {Optimization of spectroscopic and electrophoretic properties of energy transfer primers}, + Volume = {252}, + Year = {1997}} + +@article{McG03, + Author = {J. C. McGrath and Br. J. Daly}, + Date-Added = {2012-05-02 15:36:08 +0200}, + Date-Modified = {2012-05-02 15:41:09 +0200}, + Journal = {Brit. J. Pharmacol.}, + Keywords = {experimental}, + Pages = {187--189}, + Title = {Do fluorescent drugs show you more than you wanted to know?}, + Volume = {139}, + Year = {2003}} + +@article{Zie07, + Author = {R. Ziessel and G. Ulrich and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-05-02 15:34:05 +0200}, + Journal = {New J. Chem.}, + Keywords = {experimental}, + Pages = {496}, + Volume = {31}, + Year = {2007}} + +@article{Zie08, + Author = {G. Ulrich and R. Ziessel and A. Harriman}, + Date-Added = {2012-05-02 15:33:55 +0200}, + Date-Modified = {2012-06-01 13:51:35 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {1184--1201}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Law93, + Author = {K. Law}, + Date-Added = {2012-05-02 15:32:58 +0200}, + Date-Modified = {2012-05-02 15:33:02 +0200}, + Journal = {Chem. Rev.}, + Keywords = {experimental}, + Pages = {449-406}, + Title = {Organic Photoconductive Materials: Recent Trends and Developments}, + Volume = {93}, + Year = {1993}} + +@article{Zha05e, + Author = {Z. Zhang and S. Achilefu}, + Date-Added = {2012-05-02 15:31:47 +0200}, + Date-Modified = {2012-05-02 15:32:00 +0200}, + Journal = {Chem. Commun.}, + Keywords = {experimental}, + Pages = {5887-5889}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Year = {2005}} + +@article{Cak09, + Author = {Y. Cakmak and E. U. Akkaya}, + Date-Added = {2012-05-02 15:29:11 +0200}, + Date-Modified = {2012-05-02 15:29:16 +0200}, + Journal = {Org. Lett.}, + Keywords = {experimental}, + Pages = {85-88}, + Title = {Phenylethynyl-BODIPY Oligomers: Bright Dyes and Fluorescent Building Blocks}, + Volume = {11}, + Year = {2009}} + +@article{Mus06, + Author = {H. Mustroph and M. Stollenwerk and V. Bressau}, + Date-Added = {2012-05-02 15:28:51 +0200}, + Date-Modified = {2012-05-02 15:28:56 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {experimental}, + Pages = {2016-2035}, + Title = {Current Developments in Optical Data Storage with Organic Dyes}, + Volume = {45}, + Year = {2006}} + +@article{Win00, + Author = {Winget, P. AND Weber, E. J. AND Cramer, C. J. AND Truhlar D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:18:55 +0200}, + Doi = {10.1039/a909076b}, + Journal = {Phys. Chem. Chem. Phys}, + Owner = {anne-f}, + Pages = {1231-1239}, + Timestamp = {2012.02.16}, + Title = {Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines}, + Volume = {2}, + Year = {2000}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/a909076b}} + +@article{Win04, + Author = {Winget, P. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 18:18:50 +0200}, + Date-Modified = {2012-04-27 18:19:01 +0200}, + Journal = {Theor. Chem. Acc.}, + Owner = {anne-f}, + Pages = {217-227}, + Timestamp = {2012.02.06}, + Title = {Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution}, + Volume = {112}, + Year = {2004}} + +@article{Xu12, + Abstract = { The performance of popular Hartree--Fock-based effective core potentials in Hartree--Fock and density functional calculations of 3d transition metals has been evaluated by basis-set convergence studies for ten cases: the equilibrium bond dissociation energy (De) for dissociation of ground-state Ti2 to ground and excited atoms, the ground-state dissociation energies of FeO, Cu2, ScH, TiH, Sc2, Fe2, and TiV+, and the first excitation energy (Ex) of Ti atom. Each case is studied with 11 or 13 density functionals. For comparison, the accuracy of the all-electron def2-TZVP basis set is tested with both relativistic and nonrelativistic treatments. Convergence and accuracy are assessed by comparing to relativistic all-electron calculations with a nearly complete relativistic basis set (NCBS-DK, which denotes the cc-pV5Z-DK basis set for 3d metals and hydrogen and the ma-cc-pV5Z-DK basis set for oxygen) and to nonrelativistic all-electron calculations with a nearly complete nonrelativistic basis set (NCBS-NR, which denotes the cc-pV5Z basis set for 3d metals and hydrogen and the ma-cc-pV5Z basis set for oxygen). As compared to NCBS-DK results, all ECP calculations perform worse than def2-TZVP all-electron relativistic calculations when averaged over all 130 data (13 functionals and ten test cases). The compact effective potential (CEP) relativistic effective core potential (RECP) combined with a valence basis set developed for the many-electron Dirac--Fock (MDF10) RECP performs best in effective core potential calculations and has an average basis-set incompleteness error of 3.7 kcal/mol, which is much larger than that (0.9 kcal/mol) of def2-TZVP relativistic all-electron results. Hence, the def2-TZVP relativistic all-electron calculations are recommended for accurate DFT calculations on 3d transition metals. In addition to our general findings, we observed that all kinds of density functionals do not show the same trends. For example, when ECPs are used with hybrid functionals, which sometimes are not recommended for calculations of transition metal systems, they are found to perform better at achieving the basis-set limit than when used with local functionals and meta-GGA functionals. The most successful combination of RECP and basis set has a basis-set incompleteness error of 1.7--2.4 kcal/mol for hybrid generalized gradient approximations, which is smaller than that of nonrelativistic NCBS calculations (whose average basis-set incompleteness error for hybrid functionals is 2.7--2.9 kcal/mol). The average basis-set incompleteness error in Hartree--Fock calculations is 1.0--4.4 kcal/mol for five of the ECP basis sets but is 5.8--10.8 kcal/mol for six others. }, + Author = {Xu, Xuefei and Truhlar, Donald G.}, + Date-Added = {2012-04-27 13:47:03 +0200}, + Date-Modified = {2012-04-27 13:47:18 +0200}, + Journal = {J. Chem. Theory Comput.}, + Number = {1}, + Pages = {80-90}, + Title = {Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200558j}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200558j}} + +@article{Gib09, + Abstract = {In tandem: Employing a molecular dyad and a cobalt-based electrolyte gives a threefold-increase in open-circuit voltage (VOC) for a p-type NiO device (VOC=0.35 V), and a fourfold better energy conversion efficiency. Incorporating these improvements in a TiO2/NiO tandem dye-sensitized solar cell (TDSC), results in a TDSC with a VOC=0.91 V (see figure; CB=conductance band, VB= valence band).}, + Author = {Gibson, Elizabeth A. and Smeigh, Amanda L. and Le Pleux, Lo{\"\i}c and Fortage, J{\'e}r{\^o}me and Boschloo, Gerrit and Blart, Errol and Pellegrin, Yann and Odobel, Fabrice and Hagfeldt, Anders and Hammarstr{\"o}m, Leif}, + Date-Added = {2012-04-27 13:25:40 +0200}, + Date-Modified = {2012-04-27 13:25:55 +0200}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dye-sensitized solar cells, electrolytes, energy conversion, sustainable chemistry}, + Number = {24}, + Pages = {4402--4405}, + Publisher = {WILEY-VCH Verlag}, + Title = {A p-Type NiO-Based Dye-Sensitized Solar Cell with an Open-Circuit Voltage of 0.35 V}, + Volume = {48}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200900423}} + +@article{Ehl93, + Author = {Ehlers, A.W. AND B{\"o}hme, M. AND Dapprich, S. AND Gobbi, A. AND H{\"o}llwarth, A. AND Jonas, V. AND K{\"o}hler, K.F. AND Stegmann, R. AND Veldkamp, A. AND Frenking, G.}, + Date-Added = {2012-04-27 12:52:12 +0200}, + Date-Modified = {2012-04-27 12:52:18 +0200}, + Journal = {Chem. Phys. Lett.}, + Owner = {anne-f}, + Pages = {111}, + Timestamp = {2012.04.27}, + Title = {Aset of f-polarizationfunctions for pseudo-potentialbasissets of the transitionmetalsScî—¸Cu, Yî—¸Ag and Laî—¸Au}, + Volume = {208}, + Year = {1993}} + +@article{Ste84, + Author = {Stevens, W. J. AND Basch, H. AND Krauss, M.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:08 +0200}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {6026-6033}, + Timestamp = {2012.04.27}, + Title = {Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms}, + Volume = {81}, + Year = {1984}} + +@article{Ste92, + Author = {Stevens, W. J. AND Krauss, M. AND Basch, H. AND Jasien, P. G.}, + Date-Added = {2012-04-27 12:51:55 +0200}, + Date-Modified = {2012-04-27 12:52:02 +0200}, + Journal = {Can. J. Chem.}, + Owner = {anne-f}, + Pages = {612-630}, + Timestamp = {2012.04.27}, + Title = {Relativistic compact effective potentials and efficient, shared-exponent basis-sets for the 3rd-row, 4th-row, and 5th-row atoms}, + Volume = {70}, + Year = {1992}} + +@article{Cas11, + Abstract = {The key elements arising from different linkers between donor (D) and acceptor (A) fragments in D--Ï€--A organic dyes are computationally studied. Taking triarylamine and the cyanoacrylic acid fragments as donor and acceptor units, respectively, the role of the different separators is computationally explored by means of optimized geometries, frontier molecular orbitals, static polarizabilities and hyperpolarizabilities, excitation energies to the lowest excited singlet, the charge-transfer character of the transition, and simulated absorption spectra. The results are compared to two closely related sets of linkers. Electronic-structure calculations on the studied organic dyes are performed with the CIS(D) wave function based method and time-dependent density functional theory (ωB97, ωB97X, and ωPBEh functionals). Solvation effects are introduced with the polarizable continuum model (PCM).}, + Author = {Casanova, David}, + Date-Added = {2012-04-27 10:39:34 +0200}, + Date-Modified = {2012-04-27 10:48:35 +0200}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {charge transfer, density functional calculations, donor--acceptor systems, dyes/pigments, photophysics}, + Number = {16}, + Pages = {2979--2988}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Role of the Ï€ Linker in Donor--Ï€--Acceptor Organic Dyes for High-Performance Sensitized Solar Cells}, + Volume = {12}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201100520}} + +@article{Qin08, + Abstract = { A successful model for the design of efficient dyes for p-type dye-sensitized solar cells (DSSCs) is presented. As an example, a novel and efficient organic dye containing a triphenylamine chromophore has been synthesized and successfully applied in a p-type DSSC. The highest incident photon-to-current conversion efficiency (IPCE) of 18% in the visible region has been obtained, which is the highest value so far in p-type DSSCs. This is remarkably high, considering that only 600 nm thin NiO mesoporous films were used as p-type DSSC electrodes. }, + Author = {Qin, Peng and Zhu, Hongjun and Edvinsson, Tomas and Boschloo, Gerrit and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:36:41 +0200}, + Date-Modified = {2012-04-27 10:48:48 +0200}, + Doi = {10.1021/ja8001474}, + Journal = {J. Am. Chem. Soc.}, + Number = {27}, + Pages = {8570-8571}, + Title = {Design of an Organic Chromophore for P-Type Dye-Sensitized Solar Cells}, + Volume = {130}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja8001474}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja8001474}} + +@article{Yu12, + Abstract = { Exploring new p-type semiconductor nanoparticles alternative to the commonly used NiO is crucial for p-type dye-sensitized solar cells (p-DSSCs) to achieve higher open-circuit voltages (Voc). Here we report the first application of delafossite CuGaO2 nanoplates for p-DSSCs with high photovoltages. In contrast to the dark color of NiO, our CuGaO2 nanoplates are white. Therefore, the porous films made of these nanoplates barely compete with the dye sensitizers for visible light absorption. This presents an attractive advantage over the NiO films commonly used in p-DSSCs. We have measured the dependence of Voc on the illumination intensity to estimate the maximum obtainable Voc from the CuGaO2-based p-DSSCs. Excitingly, a saturation photovoltage of 464 mV has been observed when a polypyridyl Co3+/2+(dtb-bpy) electrolyte was used. Under 1 Sun AM 1.5 illumination, a Voc of 357 mV has been achieved. These are among the highest values that have been reported for p-DSSCs. }, + Author = {Yu, Mingzhe and Natu, Gayatri and Ji, Zhiqiang and Wu, Yiying}, + Date-Added = {2012-04-27 10:31:51 +0200}, + Date-Modified = {2012-04-27 10:33:25 +0200}, + Doi = {10.1021/jz3003603}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {1074-1078}, + Title = {p-Type Dye-Sensitized Solar Cells Based on Delafossite CuGaO2 Nanoplates with Saturation Photovoltages Exceeding 460 mV}, + Volume = {3}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jz3003603}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jz3003603}} + +@article{Li10, + Author = {Li, Lin and Gibson, Elizabeth A. and Qin, Peng and Boschloo, Gerrit and Gorlov, Mikhail and Hagfeldt, Anders and Sun, Licheng}, + Date-Added = {2012-04-27 10:26:33 +0200}, + Date-Modified = {2012-04-27 10:48:11 +0200}, + Doi = {10.1002/adma.200903151}, + Journal = {Adv. Mater.}, + Keywords = {Nickel oxide, Dye-sensitized solar cells, Energy conversion, Mesoporous Compounds, Photocathodes}, + Number = {15}, + Pages = {1759--1762}, + Publisher = {WILEY-VCH Verlag}, + Title = {Double-Layered NiO Photocathodes for p-Type DSSCs with Record IPCE}, + Volume = {22}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200903151}} + +@article{Pre11, + Abstract = {We have carried out theoretical investigation aiming at modelling the assessment of mechanisms of photoinduced processes in a recent p-type organic metal-free dye derived from the triphenylamine (P-1) structure. In the P-1 system{,} one uses the triphenylamine moiety as the electron donor{,} malononitrile as the electron acceptor{,} and a thiophene that plays the role of the conjugated chain. Basically{,} the difference between the P-1 dye and the common organic dyes used in the n-type DSSC field is the anchoring group located on the electron donor group. In a first step{,} DFT and TDDFT approaches have been exploited to calculate the key parameters controlling both the intramolecular charge transfer (ICT) and hole transfer rate constants in the Gurney-Gerischer-Marcus (GGM) formalism{,} for either a solvent-controlled adiabatic or a nonadiabatic electron transfer. These are: (i) the electronic coupling; (ii) the reorganization energies; and (iii) the variation of the Gibbs energy. The gathered results are in agreement with the experimental trends. (i) The vertical ICT excited states energy has been calculated at 2.67 eV{,} in perfect line with the experiment (2.65 eV). (ii) Two mechanisms can be conceived for the hole transfer and regeneration process. The first deals with the reduction of dye molecule at the excited state followed by an electron transfer from the reduced dye to the oxidized regenerator. The second implies a redox reaction between the excited dye and the oxidized regenerator{,} followed by an electron transfer from the cathode to the oxidized dye. (iii) Our theoretical investigation suggests that the first mechanism is dominant. Secondly{,} we propose structural modifications improving the TPA-based DSSCs hole transfer efficiency and we show that an additional -CN graft on the malononitrile unit combined to the functionalisation of the TPA moieties by -OMe groups (to give P-1b) should significantly improve the key parameters related to the electron injection. Indeed{,} for P-1b{,} we have noticed an increase of both the RLHE factor (0.907) and the injection driving force (-0.33 eV). This dye is therefore expected to be a very promising molecule in the p-type DSSC field.}, + Author = {Preat, Julien and Hagfeldt, Anders and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:13:31 +0200}, + Date-Modified = {2012-04-27 10:13:49 +0200}, + Doi = {10.1039/C1EE01638E}, + Issue = {11}, + Journal = {Energy Environ. Sci.}, + Pages = {4537-4549}, + Publisher = {The Royal Society of Chemistry}, + Title = {Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01638E}} + +@article{Pre10c, + Abstract = {The technology to convert sunlight into electric current by employing organic photovoltaic systems has been an issue of an intensive research over the last two decades and nowadays receives an increasing industrial interest. Dye-sensitised solar cells (DSSCs) provide a technically and economically credible alternative to the present well-known p-n junction or thin film photovoltaic devices. In this Perspective{,} we review the basic concepts of DSSCs and we specifically discuss the recent theoretical research aimed at optimising DSSC{'}s properties{,} as well as several of the controversial and emerging issues in this field.}, + Author = {Preat, Julien and Jacquemin, Denis and Perpete, Eric A.}, + Date-Added = {2012-04-27 10:12:59 +0200}, + Date-Modified = {2012-04-27 10:13:13 +0200}, + Doi = {10.1039/C000474J}, + Issue = {7}, + Journal = {Energy Environ. Sci.}, + Pages = {891-904}, + Publisher = {The Royal Society of Chemistry}, + Title = {Towards new efficient dye-sensitised solar cells}, + Volume = {3}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C000474J}} + +@article{Ore91, + Author = {O'Regan, B. AND Graetzel, M.}, + Comment = {publication non accessible}, + Date-Added = {2012-04-27 09:58:12 +0200}, + Date-Modified = {2012-04-27 09:58:20 +0200}, + Journal = {Nature}, + Owner = {anne-f}, + Pages = {737-740}, + Timestamp = {2012.03.07}, + Title = {A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films}, + Volume = {353}, + Year = {1991}} + +@article{Iss10, + Abstract = { The absolute potential of the standard hydrogen electrode, SHE, was calculated on the basis of a thermodynamic cycle involving H2(g) atomization, ionization of H(g)* to H(g)+, and hydration of H+. The most up-to-date literature values on the free energies of these reactions have been selected and, when necessary, adjusted to the electron convention Fermi--Dirac statistics since both e-- and H+ are fermions. As a reference state for the electron, we have chosen the electron at 0 K, which is the one used in computational chemistry. Unlike almost all previous estimations of SHE, ΔGaq⊖(H+) was used instead of the real potential, αaq(H+). This choice was made to obtain a SHE value based on the chemical potential, which is the appropriate reference to be used in theoretical computations of standard reduction potentials. The result of this new estimation is a value of 4.281 V for the absolute potential of SHE. The problem of conversion of standard reduction potentials (SRPs) measured or estimated in water to the corresponding values in nonaqeuous solvents has also been addressed. In fact, thermochemical cycles are often used to calculate SRPs in water versus SHE, and it is extremely important to have conversion factors enabling estimation of SRPs in nonaqueous solvents. A general equation relating E⊖ of a generic redox couple in water versus the SHE to the value of E⊖ in an organic solvent versus the aqueous saturated calomel electrode is reported. }, + Author = {Isse, Abdirisak A. and Gennaro, Armando}, + Date-Added = {2012-04-27 09:55:42 +0200}, + Date-Modified = {2012-04-30 11:08:58 +0200}, + Doi = {10.1021/jp100402x}, + Journal = {J. Phys. Chem. B}, + Number = {23}, + Pages = {7894-7899}, + Title = {Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp100402x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp100402x}} + +@article{Mar09b, + Author = {Marenich, A. V. AND Cramer, C. J. AND Truhlar, D. G.}, + Date-Added = {2012-04-27 09:24:11 +0200}, + Date-Modified = {2012-04-27 09:24:27 +0200}, + Journal = {J. Phys. Chem. B}, + Owner = {anne-f}, + Pages = {6378--6396}, + Timestamp = {2012.01.26}, + Title = {Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions}, + Volume = {113}, + Year = {2009}} + +@article{Roy08, + Author = {Roy, L. E. AND Batista, E. R. AND Hay, P. J.}, + Date-Added = {2012-04-27 09:22:20 +0200}, + Date-Modified = {2012-04-27 09:22:28 +0200}, + Journal = {Inorg. Chem.}, + Owner = {anne-f}, + Pages = {9228--9237}, + Timestamp = {2012.02.16}, + Title = {Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase}, + Volume = {47}, + Year = {2008}} + +@article{Hay85a, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:06 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {270--283}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg}, + Volume = {82}, + Year = {1985}} + +@article{Hay85b, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:14 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {284--298}, + Timestamp = {2012.04.19}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi}, + Volume = {82}, + Year = {1985}} + +@article{Hay85c, + Author = {Hay, P. J. AND Wadt, W. R.}, + Date-Added = {2012-04-27 09:21:21 +0200}, + Date-Modified = {2015-06-23 06:46:28 +0000}, + Journal = {J. Chem. Phys.}, + Owner = {anne-f}, + Pages = {299--310}, + Timestamp = {2012.02.28}, + Title = {Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals}, + Volume = {85}, + Year = {1985}} + +@article{Sha11b, + Author = {Sharkas, K. and Toulouse, J. and Savin, A.}, + Date-Added = {2012-04-26 14:30:37 +0200}, + Date-Modified = {2012-04-26 14:32:27 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {064113}, + Volume = {134}, + Year = {2011}} + +@misc{zzz-00-3, + Date-Added = {2012-04-26 14:20:06 +0200}, + Date-Modified = {2012-04-26 14:20:06 +0200}, + Note = {Average for the three TD functionals and ten molecules investigated.}} + +@misc{zz-00-4, + Date-Added = {2012-04-26 14:18:02 +0200}, + Date-Modified = {2012-04-26 14:19:33 +0200}} + +@article{Yam11, + Abstract = {The photophysics of indigo as well as of bispyrroleindigo{,} the basic chromophore of indigo{,} has been investigated with ab initio electronic-structure calculations. Vertical electronic excitation energies and excited-state potential-energy profiles have been calculated with the CASSCF{,} CASPT2 and CC2 methods. The calculations reveal that indigo and bispyrroleindigo undergo intramolecular single-proton transfer between adjacent N-H and C[double bond{,} length as m-dash]O groups in the 1[small pi][small pi]* excited state. The nearly barrierless proton transfer provides the pathway for a very efficient deactivation of the 1[small pi][small pi]* state via a conical intersection with the ground state. While a low-lying S1-S0 conical intersection exists also after double-proton transfer{,} the latter reaction path exhibits a much higher barrier. The reaction path for trans [rightward arrow] cis photoisomerization via the twisting of the central C[double bond{,} length as m-dash]C bond has been investigated for bispyrroleindigo. It has been found that the twisting of the central C[double bond{,} length as m-dash]C bond is unlikely to play a role in the photochemistry of indigo{,} because of a large potential-energy barrier and a rather high energy of the S1-S0 conical intersection of the twisted structure. These findings indicate that the exceptional photostability of indigo is the result of rapid internal conversion via intramolecular single-proton transfer{,} combined with the absence of a low-barrier reaction path for the generation of the cis isomer via trans [rightward arrow] cis photoisomerization.}, + Author = {Yamazaki, Shohei and Sobolewski, Andrzej L. and Domcke, Wolfgang}, + Date-Added = {2012-04-25 14:04:44 +0200}, + Date-Modified = {2012-04-25 14:04:51 +0200}, + Doi = {10.1039/C0CP01901A}, + Issue = {4}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1618-1628}, + Publisher = {The Royal Society of Chemistry}, + Title = {Molecular mechanisms of the photostability of indigo}, + Url = {http://dx.doi.org/10.1039/C0CP01901A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP01901A}} + +@article{Nag04b, + Abstract = {Excited-state dynamics and mechanisms of the rapid deactivation process of indigo carmine (InC) were investigated by means of femtosecond transient absorption spectroscopy and steady-state Raman spectroscopy. Solvent dependence of the excited-state lifetime revealed that intermolecular hydrogen-bonding with the solvent molecule is more effective than the intramolecular ones to accelerate the deactivation process. Steady-state Raman spectra in the low-frequency region indicated a loss of molecular planarity in protic solvents. It was concluded that the hydrogen-bonding in the excited state{,} which leads to the twisting around the central C[double bond{,} length as m-dash]C bond and/or to the out-of-plane deformation{,} was of crucial importance in the rapid deactivation.}, + Author = {Nagasawa, Yutaka and Taguri, Ryo and Matsuda, Hirohisa and Murakami, Masataka and Ohama, Mitsuo and Okada, Tadashi and Miyasaka, Hiroshi}, + Date-Added = {2012-04-25 14:01:55 +0200}, + Date-Modified = {2012-04-25 14:02:07 +0200}, + Doi = {10.1039/B409443C}, + Issue = {23}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {5370-5378}, + Publisher = {The Royal Society of Chemistry}, + Title = {The effect of hydrogen-bonding on the ultrafast electronic deactivation dynamics of indigo carmine}, + Url = {http://dx.doi.org/10.1039/B409443C}, + Volume = {6}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/B409443C}} + +@article{Mil98, + Abstract = {The present study was undertaken to investigate the potential of spectrophotometric and fluorimetric techniques for identifying the materials used in artistic paintings. Two classes of organic colorants were examined, anthraquinoid and indigoid dyes, in their naturally occurring and synthetic forms. Absorption and fluorescence spectra were recorded in both solution and solid layer using linseed oil as a binder. Fluorescence quantum yields were determined. A non-destructive, instrumental set-up to record fluorescence spectra on painted surfaces was successfully tested. The solvent effects on the spectra of the dyes are interpreted in terms of intra- and inter-molecular hydrogen-bonding interactions. Molecular aggregation of indigo was investigated in dichloroethane solution and assigned to a dimer. The spectra recorded from the painted surfaces are broader than in solution. However, the emission spectra are still suitable to identify the colorants.}, + Author = {C Miliani and A Romani and G Favaro}, + Date-Added = {2012-04-25 14:00:09 +0200}, + Date-Modified = {2012-04-25 14:00:26 +0200}, + Doi = {10.1016/S1386-1425(97)00240-0}, + Issn = {1386-1425}, + Journal = {SpectroChim. Acta A}, + Keywords = {Fluorimetry}, + Number = {4}, + Pages = {581--88}, + Title = {A spectrophotometric and fluorimetric study of some anthraquinoid and indigoid colorants used in artistic paintings}, + Url = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Volume = {54}, + Year = {1998}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S1386142597002400}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/S1386-1425(97)00240-0}} + +@article{Ron12b, + Abstract = { The photoreaction of indigo and two other derivatives in its reduced (leuco) form was investigated by absorption and fluorescence (steady-state and time-resolved) techniques. The fluorescence quantum yield (Ï•F) dependence with the UV irradiation time was found to increase up to a value of Ï•F ≈ 0.2--0.3 (after 16 min) for indigo and Ï•F = 0.2 (at ∼150 min) for its derivative 4,4′-dibutoxy-7,7′-dimethoxy-5,5′-dinitroindigo (DBMNI). With a model compound, where rotation around the central C--C bond is blocked, the Ï•F value was found constant with the UV irradiation time. Time-resolved fluorescence revealed that initially the decays are fitted with a biexponential law (with 0.12 and 2.17 ns), ending with an almost monoexponential decay (∼2.17 ns). Quantum yields for the isomerization photoreaction (Ï•R) were also obtained for indigo and DBMNI with values of 0.9 and 0.007, respectively. The results are rationalized in terms of a photoisomerization (conversion) reaction occurring in the first excited singlet state of trans to cis forms of leuco indigo. }, + Author = {Rond{\~a}o, R. and Seixas de Melo, J. and Melo, M. J. and Parola, A. J.}, + Date-Added = {2012-04-25 13:51:53 +0200}, + Date-Modified = {2012-04-25 13:52:03 +0200}, + Doi = {10.1021/jp211996f}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp211996f}, + Journal = {J. Phys. Chem. A}, + Number = {11}, + Pages = {2826-2832}, + Title = {Excited-State Isomerization of Leuco Indigo}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp211996f}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp211996f}} + +@article{Ron12, + Abstract = {A comprehensive investigation of the solution photophysics of a 5{,}5[prime or minute]-methylene-bridged polymeric indigo{,} a statistical copolymer consisting of indigo and N-acetylindigo units{,} was performed in organic solvents at room temperature and further compared with indigo. A complete spectral and photophysical characterization based on photoacoustic calorimetry{,} steady-state and time-resolved fluorescence data was undertaken. A fluorescence quantum yield of 0.00037 and an intersystem crossing singlet-to-triplet quantum yield of 0.006 (close to the value for indigo) were obtained{,} leading to a value of 0.9936 for the S1 [long arrow{,} wavy then straight] S0 internal conversion (IC) quantum yield. Spectral and photophysical characteristics similar to indigo were obtained with{,} however{,} a special signature: it (mainly) decays single exponentially (in contrast with indigo{,} found to decay bi-exponentially){,} with a decay time value of 40-50 ps and an even more efficient S1 [long arrow{,} wavy then straight] S0 IC deactivation channel{,} related to an efficient energy migration within an energetic ladder of the polymer chromophoric segments. The photochemistry of this polymer{,} namely the degradation under light excitation{,} was also investigated and the obtained photoreaction quantum yield ([curly or open phi]R) in DMF was found to be 0.003{,} which is lower than the previously determined value for indigo in the same solvent ([curly or open phi]R = 0.0078). The overall data indicate that although the polymer and indigo have a close finger-print{,} the former is more stable which is suggested to be due to the additional intramolecular energy transfer process (within different chromophoric units) found with the polymer.}, + Author = {Rondao, R. and de Melo, J. Seixas and Schaberle, F. A. and Voss, G.}, + Date-Added = {2012-04-25 13:51:05 +0200}, + Date-Modified = {2012-04-25 13:51:10 +0200}, + Doi = {10.1039/C2CP23266A}, + Issue = {5}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1778-1783}, + Publisher = {The Royal Society of Chemistry}, + Title = {Excited state characterization of a polymeric indigo}, + Url = {http://dx.doi.org/10.1039/C2CP23266A}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP23266A}} + +@article{Ron10b, + Abstract = {A comprehensive characterization of the electronic spectral and photophysical properties of the leuco (reduced) form of several indigo derivatives, including indigo and Tyrian Purple, with di-, tetra-, and hexa-substitution, was obtained in solution. The characterization involves absorption, fluorescence, and triplet--triplet absorption spectra, together with quantitative measurements of quantum yields of fluorescence, Ï•F (0.46--0.04), intersystem crossing, Ï•T (0.013--0.034), internal conversion, Ï•IC, and the corresponding lifetimes. The position and degree of substitution promote differences in the spectral and photophysical properties displayed by the investigated leuco derivatives. The Ï•F values are about two orders of magnitude higher than those previously obtained for the corresponding keto forms. Also in contrast with the behavior found for the keto forms, the S1∼∼→T1 intersystem crossing is an efficient route for the excited-state deactivation channel. These findings strengthen the fact that, in contrast to keto indigo where the internal conversion dominates the deactivation of the excited-state, with leuco indigo (and derivatives), the excited state deactivation involves competition between internal conversion, triplet state formation, and fluorescence. A time-resolved investigation of one of the compounds in glycerol showed the presence of a photoisomerization process.}, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Voss, Gundula}, + Date-Added = {2012-04-25 13:49:02 +0200}, + Date-Modified = {2012-04-25 13:49:09 +0200}, + Doi = {10.1002/cphc.201000082}, + Issn = {1439-7641}, + Journal = {ChemPhysChem}, + Keywords = {fluorescence, dyes/pigments, indigo, photophysics, redox chemistry}, + Number = {9}, + Pages = {1903--1908}, + Publisher = {WILEY-VCH Verlag}, + Title = {Characterization of the Excited States of Indigo Derivatives in their Reduced Forms}, + Url = {http://dx.doi.org/10.1002/cphc.201000082}, + Volume = {11}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000082}} + +@article{Ron10, + Abstract = { A comprehensive investigation of the electronic spectral and photophysical properties of the oxidized form of indigo, dehydroindigo (DHI), has been carried out in solution at 293 K. It is shown that dehydroindigo readily converts into its neutral keto form, the blue indigo, in a process which depends on the solvent and water content of the medium. DHI was investigated in toluene, in benzene, and in methanol and it was found that both the oxidized and the keto indigo forms are present in solution. In marked contrast to what has been found for keto-indigo, where the internal conversion channel dominates >99% of the excited state deactivation, or with the fully reduced leuco-indigo, where fluorescence, internal conversion, and singlet-to-triplet intersystem crossing coexist, in the case of DHI in toluene and benzene, the dominant excited state deactivation channel involves the triplet state. Triplet state yields (Ï•T) of 70--80%, with negligible fluorescence (≤0.01%) are observed in these solvents. In methanol the Ï•T value decreases to ∼15%, with an increase of the fluorescence quantum yield to 2%, which makes these processes competitive with the S1 ⇠S0 internal conversion deactivation process. The data are experimentally compatible with the existence of a lowest lying singlet excited state of n,Ï€* origin in toluene and of Ï€,Ï€* origin in methanol. A time-resolved investigation in the picosecond time domain suggests that the emission of DHI involves three interconnected species (involving rotational isomerism), with relative contributions depending on the emission wavelength. DFT calculations (B3LYP 6-31G** level) were performed in order to characterize the electronic ground (S0) and excited singlet (S1) and triplet (T1) states of DHI. The HOMO--LUMO transition was found to accompany an n → Ï€* transition of the oxygen nonbonding orbitals to the central CC and adjacent C--N bonds. Calculations also revealed that in S0 the two indole-like moieties deviate from planarity from ca. 20$\,^{\circ}$, whereas in S1 and T1 the predicted structure is basically planar; a gradual decrease of the carbon--carbon central bond distance is seen in the order S0, S1, T1. An additional study on the blue pigment Maya Blue was made, and the comparison between the solid-state spectra of indigo, DHI, and Maya Blue suggests that, in line with recent investigations, DHI is present together with indigo in Maya Blue. These results are relevant to the discussion of the involvement of dehydroindigo in the palette of colors of the ancient Maya Blue pigment. }, + Author = {Rond{\~a}o, Raquel and Seixas de Melo, J. S{\'e}rgio and Bonif{\'a}cio, Vasco D. B. and Melo, Maria J.}, + Date-Added = {2012-04-25 13:47:01 +0200}, + Date-Modified = {2012-04-25 13:56:08 +0200}, + Doi = {10.1021/jp907718k}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907718k}, + Journal = {J. Phys. Chem. A}, + Number = {4}, + Pages = {1699-1708}, + Title = {Dehydroindigo, the Forgotten Indigo and Its Contribution to the Color of Maya Blue}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Volume = {114}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907718k}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907718k}} + +@article{Sei07, + Author = {Seixas de Melo, J. S. and Burrows, Hugh D. and Serpa, Carlos and Arnaut, Luis G.}, + Date-Added = {2012-04-25 13:41:30 +0200}, + Date-Modified = {2012-04-25 13:55:38 +0200}, + Doi = {10.1002/anie.200604679}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {calorimetry, dyes/pigments, kinetics, photochemistry, radiolysis}, + Number = {12}, + Pages = {2094--2096}, + Publisher = {WILEY-VCH Verlag}, + Title = {The Triplet State of Indigo}, + Url = {http://dx.doi.org/10.1002/anie.200604679}, + Volume = {46}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.200604679}} + +@article{Nga07, + Abstract = {The electronic structure of indigo was determined using B3LYP functional and different basis sets. The first triplet 3Au (C2h) state of indigo is characterized by the singlet{\^a}€``triplet gaps of {\^I}''ET{\^a}€``S(vertical) = 1.23 eV and {\^I}''ET{\^a}€``S(adiabatic) = 0.95 eV (recent experiment: 1.04 {\^A}$\pm$ 0.1 eV). The vertical S1{\^a}€``T1 gap amounts to 1.0 eV (exptl: 0.91 {\^A}$\pm$ 0.1 eV). The electron localization function (ELF) and spin density analysis show that the singlet{\^a}€``triplet excitation is accompanied by a migration of electrons from the CC bond and N-atoms to the adjacent C{\^a}€``C and C{\^a}€``N bonds. A low ionization energy is confirmed for indigo IEa = 6.9 eV.}, + Author = {Vu Thi Ngan and G. Gopakumar and Tran Thanh Hue and Minh Tho Nguyen}, + Date-Added = {2012-04-25 13:39:35 +0200}, + Date-Modified = {2012-04-25 13:39:49 +0200}, + Doi = {10.1016/j.cplett.2007.10.015}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1{\^a}€``3}, + Pages = {11 - 17}, + Title = {The triplet state of indigo: Electronic structure calculations}, + Url = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Volume = {449}, + Year = {2007}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140701370X}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2007.10.015}} + +@article{Sei06b, + Abstract = { Spectral and photophysical properties of the indigo derivative Cibalackrot in keto and reduced (leuco) forms were studied by absorption spectra, fluorescence and pulse radiolysis and compared with the structurally similar indigo. With the keto form of this dye, fluorescence (φF = 0.76) and intersystem crossing (φT = 0.11) are dominant, whereas with indigo, efficient internal conversion (φIC = 0.99) is observed, probably involving proton transfer through intramolecular hydrogen bonds. With Cibalackrot, this pathway is blocked, supporting the above model for indigo. With the reduced form of Cibalackrot, more than 98% of the absorbed quanta are dissipated through S1 ∼∼→ S0 internal conversion, which contrasts with leuco-indigo, where fluorescence (φF = 0.35), internal conversion (φIC = 0.53) and intersystem crossing (φT = 0.125) are found to be competitive. In addition, a synthetic precursor of Cibalackrot (preCiba) was also investigated. This has a rigid molecular structure (with a moiety identical to Cibalackrot and the other to indigo), but intra- or intermolecular proton transfer is allowed between adjacent carbonyl and N--H groups. With this precursor in its keto structure the photophysical parameters are generally very close to those of the keto form of indigo, and different from those of Cibalackrot. A more detailed investigation of the time-decay profiles of preCiba in dioxane (and with added water and D2O) has shown that these follow biexponential laws with a shorter component of 14--25 ps, which appears associated with a risetime at longer wavelength emissions (and to a positive preexponential at shorter emission wavelengths) and a longer lived (decay) component of 104--130 ps. In the steady-state spectra of preCiba, the variation with temperature reveals a blue shift of the emission maxima, which is interpreted as the presence (simultaneous emission) of two species (keto and enol) in the excited state. Indigo and deuterated indigo are also found to present a similar behavior. The overall data are interpreted as to be due to an excited-state process involving the proton transfer between keto and enol forms. Rate constants with values of 7 × 1010 s-1 for preCiba and 1.6 × 1011 s-1 for deuterated indigo were obtained. This inverse isotope effect is justified on the basis of the proposed model for proton-transfer excited-state deactivation. }, + Author = {Seixas de Melo, J. and Rond{\~a}o, R. and Burrows, H. D. and Melo, M. J. and Navaratnam, S. and Edge, R. and Voss, G.}, + Date-Added = {2012-04-25 13:34:40 +0200}, + Date-Modified = {2012-04-25 13:34:52 +0200}, + Doi = {10.1021/jp057451w}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp057451w}, + Journal = {J. Phys. Chem. A}, + Number = {51}, + Pages = {13653-13661}, + Title = {Photophysics of an Indigo Derivative (Keto and Leuco Structures) with Singular Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp057451w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp057451w}} + +@article{Ama11c, + Abstract = {The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. + +The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. + +The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes{\^a}€{\texttrademark} spectroscopic properties of interest in the cultural heritage field.}, + Author = {Anna Amat and Francesca Rosi and Costanza Miliani and Antonio Sgamellotti and Simona Fantacci}, + Date-Added = {2012-04-25 11:26:34 +0200}, + Date-Modified = {2019-07-15 14:06:32 +0200}, + Doi = {10.1016/j.molstruc.2010.11.046}, + Issn = {0022-2860}, + Journal = {J. Mol. Struct.}, + Keywords = {Hydrogen bond}, + Pages = {43--51}, + Title = {Theoretical and experimental investigation on the spectroscopic properties of indigo dye}, + Url = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Volume = {993}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022286010009129}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.molstruc.2010.11.046}} + +@article{Til09, + Abstract = { Car--Parrinello structural optimizations of realistic models of the Maya Blue (MB) hybrid material are combined with TDDFT calculations of the electronic excitation spectra to identify the nature of the fundamental guest--host interactions leading to the unusual stability of this pigment. The comparison with the features of the experimental visible spectrum reveals that the main mode of interaction between the host solid (the palygorskite clay) and the guest molecule (the organic indigo dye) involves the coordination of the carbonyl group of the dye by Al3+ ions exposed at the edge of the palygorskite tunnels. Analogous Mg2+--dye interactions which do not strongly affect the MB visible spectrum can also be present. Thermal treatment used in the preparation of the pigment appears therefore essential to release some of the structural water molecules tightly bound to the Al3+ ions in the internal clay surface, thus leaving them available to coordinate the organic molecule. Moderate heating also favors the oxidation of indigo to dehydroindigo (DHI): the spectral features of the latter complex with Al3+ are in remarkable agreement with the experimental spectrum, thus confirming the substantial role of DHI in the properties of Maya Blue. }, + Author = {Tilocca, Antonio and Fois, Ettore}, + Date-Added = {2012-04-25 11:24:20 +0200}, + Date-Modified = {2012-04-25 11:24:31 +0200}, + Doi = {10.1021/jp810945a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp810945a}, + Journal = {J. Phys. Chem. C}, + Number = {20}, + Pages = {8683-8687}, + Title = {The Color and Stability of Maya Blue: TDDFT Calculations}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp810945a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp810945a}} + +@article{Arn05, + Author = {Arnold, D. E.}, + Date-Added = {2012-04-25 10:58:50 +0200}, + Date-Modified = {2012-04-25 10:59:32 +0200}, + Journal = {Ancient Mesoamerica}, + Pages = {51--62}, + Title = {MAYA BLUE AND PALYGORSKITE: A second possible pre-Columbian source}, + Volume = {16}, + Year = {2005}} + +@article{San06, + Abstract = {Maya blue is an organo-clay artificial pigment composed of indigo and palygorskite. It was invented and frequently used in Mesoamerica in ancient times (eighth to 16th centuries). We analyse in this paper one of the characteristics of Maya blue that has attracted the attention of scientists since its rediscovery in 1931: its high stability against chemical aggression (acids, alkalis, solvents, etc.) and biodegradation, which has permitted the survival of many works of art for centuries in hostile environments, such as the tropical forest. We have reproduced the different methods proposed to produce a synthetic pigment with the characteristics of the ancient Maya blue. The stability of the pigments produced using either palygorskite or sepiolite has been analysed by performing acid attacks of different intensities. The results are analysed in terms of pigment decolouration and destruction of the clay lattice, revealed by X-ray diffraction. Palygorskite pigments are much more resistant than sepiolite pigments. It is shown that indigo does not protect the clay lattice against acid aggression. We show that Maya blue is an extremely resistant pigment, but it can be destroyed using very intense acid treatment under reflux.}, + Author = {Sanchez Del Rio, M. and Martinetto, P. and Reyes-Valerio, C. and Dooryhee, E. and Suarez, M.}, + Date-Added = {2012-04-25 10:57:47 +0200}, + Date-Modified = {2012-04-25 11:12:06 +0200}, + Doi = {10.1111/j.1475-4754.2006.00246.x}, + Issn = {1475-4754}, + Journal = {Archaeometry}, + Keywords = {MAYA BLUE, PIGMENT, PALYGORSKITE, SEPIOLITE, INDIGO, ACID RESISTANCE}, + Number = {1}, + Pages = {115--130}, + Publisher = {Blackwell Publishing Ltd}, + Title = {SYNTHESIS AND ACID RESISTANCE OF MAYA BLUE PIGMENT*}, + Url = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}, + Volume = {48}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1111/j.1475-4754.2006.00246.x}} + +@article{Coh01, + Author = {Cohen, A. J. and Handy, N. C.}, + Date-Added = {2012-04-24 14:44:00 +0200}, + Date-Modified = {2018-03-20 12:30:25 +0000}, + Journal = {Mol. Phys.}, + Pages = {607--615}, + Title = {Dynamic Correlation}, + Volume = {99}, + Year = {2001}} + +@article{Jac12d, + Author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta}, + Date-Added = {2012-04-24 14:13:06 +0200}, + Date-Modified = {2016-01-06 13:06:02 +0000}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2359--2372}, + Title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes}, + Volume = {8}, + Year = {2012}} + +@article{Mar11b, + Author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G. and Guido, Ciro G. and Mennucci, Benedetta and Scalmani, G. and Frisch, Michael J.}, + Date-Added = {2012-04-23 16:38:08 +0200}, + Date-Modified = {2014-05-05 16:16:34 +0000}, + Journal = {Chem. Sci.}, + Pages = {2143--2161}, + Title = {Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model}, + Volume = {2}, + Year = {2011}} + +@article{Jaq07, + Abstract = { We present results of density functional calculations for the standard reduction potential of the Ru3+|Ru2+ couple in aqueous solution. The metal cations are modeled as [Ru(H2O)n]q+ surrounded by continuum solvent (q = 2, 3; n = 6, 18). The continuum model includes bulk electrostatic polarization as well as atomic surface tensions accounting for the deviation of the second or third hydration shell from the bulk. After consideration of 37 density functionals with 5 different basis sets, it has been found that hybrid and hybrid meta functionals provide the most accurate predictions for the [Ru(H2O)n]q+ geometries and for the corresponding reduction potential in comparison with available experimental data. The gas-phase ionization potentials of [Ru(H2O)n]2+ calculated by density functional theory are also compared to results of ab initio computations using second-order M{\o}ller--Plesset perturbation theory. The difference in solvation free energies of Ru3+ and Ru2+ varies from --10.56 to --10.99 eV for n = 6 and from --6.83 to --7.45 eV for n = 18 depending on the density functional and basis set quality. The aqueous standard reduction potential is overestimated when only the first solvation shell is treated explicitly and is underestimated when the first and second solvation shells are treated explicitly. }, + Author = {Jaque, Pablo and Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:45:23 +0200}, + Date-Modified = {2012-04-27 09:50:05 +0200}, + Journal = {J. Phys. Chem. C}, + Number = {15}, + Pages = {5783-5799}, + Title = {Computational Electrochemistry: The Aqueous Ru3+|Ru2+ Reduction Potential}, + Volume = {111}, + Year = {2007}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp066765w}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp066765w}} + +@article{Kel06, + Abstract = { Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. J.; Earhart, A. D.; Coe, J. V. J. Phys. Chem. A 1998, 102, 7787), who applied the cluster pair approximation to a less diverse and smaller data set of ions. We agree with previous workers who advocated the value of --265.9 kcal/mol for the absolute aqueous solvation free energy of the proton. Considering the uncertainties associated with the experimental gas-phase free energies of ions that are required to use the cluster pair approximation as well as analyses of various subsets of data, we estimate an uncertainty for the absolute aqueous solvation free energy of the proton of no less than 2 kcal/mol. Using a value of --265.9 kcal/mol for the absolute aqueous solvation free energy of the proton, we expand and update our previous compilation of absolute aqueous solvation free energies; this new data set contains conventional and absolute aqueous solvation free energies for 121 unclustered ions (not including the proton) and 147 conventional and absolute aqueous solvation free energies for 51 clustered ions containing from 1 to 6 water molecules. When tested against the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data. }, + Author = {Kelly, Casey P. and Cramer, Christopher J. and Truhlar, Donald G.}, + Date-Added = {2012-04-11 08:44:16 +0200}, + Date-Modified = {2012-04-27 09:49:54 +0200}, + Doi = {10.1021/jp063552y}, + Journal = {J. Phys. Chem. B}, + Number = {32}, + Pages = {16066-16081}, + Title = {Aqueous Solvation Free Energies of Ions and Ion--Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton}, + Volume = {110}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp063552y}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp063552y}} + +@article{Fan03, + Author = {Fantacci, S. and De Angelis, F. and Selloni, A.}, + Date-Added = {2012-04-08 17:45:45 +0200}, + Date-Modified = {2012-04-08 17:45:59 +0200}, + Journal = {J. Am. Chem. Soc.}, + Owner = {anne-f}, + Pages = {4381--4387}, + Timestamp = {2012.02.28}, + Title = {Absorption Spectrum and Solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory}, + Volume = {125}, + Year = {2003}} + +@article{Lew04, + Author = {Lewis, A. and Bumpus, J. A. and Truhlar, D. G. and Cramer, C. J.}, + Date-Added = {2012-04-08 17:42:01 +0200}, + Date-Modified = {2012-04-08 17:42:26 +0200}, + Journal = {J. Chem. Educ.}, + Number = {4}, + Owner = {anne-f}, + Pages = {596--604}, + Timestamp = {2011.12.06}, + Title = {Molecular modeling of environmentally important processes: Reduction potentials}, + Volume = {81}, + Year = {2004}} + +@article{Pel11, + Author = {Pellegrin, Y. and Pleux, L. L. and Blart, E. and Renaud, A. and Chavillon, B. and Szuwarski, N. and Boujtita, M. and Cario, L. and Jobic, S. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2012-04-08 17:23:20 +0200}, + Date-Modified = {2013-11-13 10:06:25 +0000}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {235-242}, + Timestamp = {2011.11.30}, + Title = {Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups}, + Volume = {219}, + Year = {2011}} + +@article{Han91, + Author = {Hansch, Corwin. and Leo, A. and Taft, R. W.}, + Date-Added = {2012-04-06 20:24:59 +0200}, + Date-Modified = {2012-04-06 20:25:14 +0200}, + Doi = {10.1021/cr00002a004}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00002a004}, + Journal = {Chem. Rev.}, + Number = {2}, + Pages = {165-195}, + Title = {A survey of Hammett substituent constants and resonance and field parameters}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Volume = {91}, + Year = {1991}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00002a004}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00002a004}} + +@article{She98, + Abstract = {AM1 calculations are performed to study the non-linear optical properties of push-pull polyenes. On adopting different donor and acceptor groups in hexatriene a set of hexatriene derivatives is obtained whose bond length alternations (BLA) are calculated to be -0.070 to 0.110 A{,} ranging from a charge-separated form to a neutral polyene form. Another parameter{,} [small delta]DA[prime or minute] is also introduced to characterize the effectiveness of donor-acceptor pairs. The relationships between the polarizabilities and [small delta]DA[prime or minute] or BLA are investigated{,} giving an insight into the electronic origin of the linear and non-linear responses of these donor-acceptor substituted polyene molecules. The results may provide structural guides on selecting donor and acceptor groups for synthesizing molecules with desired non-linear optical (NLO) properties.}, + Author = {Sheng, Yinghong and Jiang, Yuansheng and Wang, Xiao-Chuan}, + Date-Added = {2012-04-06 20:15:33 +0200}, + Date-Modified = {2012-04-06 20:15:38 +0200}, + Doi = {10.1039/A703928J}, + Issue = {1}, + Journal = {J. Chem. Soc.{,} Faraday Trans.}, + Pages = {47-52}, + Publisher = {The Royal Society of Chemistry}, + Title = {AM1 study of the relationship between the donor-acceptor strength and the polarizabilities of push-pull polyenes}, + Url = {http://dx.doi.org/10.1039/A703928J}, + Volume = {94}, + Year = {1998}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/A703928J}} + +@article{Bad05, + Author = {Badaeva, E. A. and Tomofeeva, T. V. and Masunov, A. and Tretiak, S.}, + Date-Added = {2012-04-06 20:11:30 +0200}, + Date-Modified = {2012-04-06 20:12:24 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {7276--7284}, + Title = {Role of Donor-Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes: A TD-DFT Study}, + Volume = {109}, + Year = {2005}} + +@article{Mon11b, + Abstract = {The absorption spectrum of spinach plastocyanin protein is studied at time dependent density functional theory level. The reversible copper I{\^a}€``copper II oxido-reduction is also taken into account and the role of the protein is considered. The effects of the macromolecule environment are taken into account by a hybrid quantum mechanics/molecular mechanics method. The electrostatic interactions between the active site and the rest of the molecule have been shown to modify greatly the properties of the system and non-equilibrium polarization response of the protein environment to the transition has been considered in our model by the inclusion of a dielectric constant in the molecular mechanical part. The geometrical effects have also been considered by comparing results in the protein with simple isolated model systems. Particular attention is devoted to the intense 600 nm absorption band, and both oxidized (copper II) and reduced (copper I) systems have been studied. The nature of the excited states has been analyzed by using natural transition orbitals formalism. The redox properties of the protein have been analyzed by comparison of oxidized and reduced system, and the easy electron transfer is explained by the fact that the coordination geometry of the copper ion is constrained by the protein structure.}, + Author = {Antonio Monari and Thibaut Very and Jean-Louis Rivail and Xavier Assfeld}, + Date-Added = {2012-04-06 18:29:54 +0200}, + Date-Modified = {2013-12-18 20:10:25 +0000}, + Doi = {10.1016/j.comptc.2011.11.026}, + Issn = {2210-271X}, + Journal = {Comput. Theor. Chem.}, + Keywords = {Redox properties}, + Pages = {119--125}, + Title = {A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Volume = {990}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X11006013}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2011.11.026}} + +@article{Kat10, + Abstract = { Recently, branching and click chemistry strategies have been combined to design a series of optically active chromophores built from triazole moieties. These triazole-based multipolar chromophores have been shown to be promising candidates for two-photon absorption (TPA) transparency optimization in perspective of optical limiting in the visible region. In this work, the nature of one- and two-photon absorption properties in a family of triazole-based chromophores has been investigated using hybrid time-dependent density functional theory (TD-DFT). We use recent extensions of TD-DFT to determine nonlinear optical responses and natural transition orbitals to analyze the underlying electronic processes. Our results are also interpreted in the framework of the Frenkel exciton model. In agreement with experimental data, we found that introducing a triazole moiety into multibranched chromophores substantially modifies their optical behavior due to changes in electronic delocalization and charge-transfer properties between donating end groups and the branching center that can be controlled by the triazole ring. Structural conformations via modulation of the torsion between phenyl and triazole rings significantly alter the excited state electronic structure. Moreover, isomer positioning also greatly influences both linear and nonlinear optical responses such as TPA. Our theoretical findings allow elucidation of these differences and contribute to the general understanding of structure--property relations. Consequently, the interplay of donor/acceptor strength, triazole regioisomerism, and branching are shown to provide flexible means allowing for precise tuning of both linear and nonlinear optical responses, thus opening new perspectives toward synergic TPA architectures. }, + Author = {Katan, Claudine and Blanchard-Desce, Mireille and Tretiak, Sergei}, + Date-Added = {2012-04-06 17:59:25 +0200}, + Date-Modified = {2012-04-06 17:59:36 +0200}, + Doi = {10.1021/ct1004406}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1004406}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3410-3426}, + Title = {Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1004406}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1004406}} + +@article{Mar03, + Author = {Martin, R. L.}, + Date-Added = {2012-04-06 17:57:20 +0200}, + Date-Modified = {2012-08-27 14:13:00 +0200}, + Journal = {J. Chem. Phys.}, + Number = {11}, + Pages = {4775--4777}, + Title = {Natural transition orbitals}, + Volume = {118}, + Year = {2003}} + +@article{Bro72, + Abstract = {Rational syntheses are described of a number of new 22 [small pi]-electron macrocycles containing pyrrole{,} furan{,} and thiophen rings and one or two direct links. A further example of the sulphur extrusion process applied to macrocycle synthesis is provided. N.m.r. studies are used to show that all the macrocycles are aromatic{,} and they all contain intense Soret type bands in their visible spectra. The dioxasapphyrin does not form metal complexes and shows remarkable rate differences in the electrophilic deuteriation of the -positions.}, + Author = {Broadhurst, M. J. and Grigg, R. and Johnson, A. W.}, + Date-Added = {2012-04-02 14:55:47 +0200}, + Date-Modified = {2012-04-02 14:55:54 +0200}, + Doi = {10.1039/P19720002111}, + Journal = {J. Chem. Soc.{,} Perkin Trans. 1}, + Pages = {2111-2116}, + Publisher = {The Royal Society of Chemistry}, + Title = {The synthesis of 22 [small pi]-electron macrocycles. Sapphyrins and related compounds}, + Url = {http://dx.doi.org/10.1039/P19720002111}, + Year = {1972}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/P19720002111}} + +@article{Bau83, + Author = {Bauer, Victor J. and Clive, Derrick L. J. and Dolphin, David and Paine, John B. and Harris, Francis L. and King, Michael M. and Loder, John and Wang, Shen Wei Chien and Woodward, Robert Burns}, + Date-Added = {2012-04-02 14:53:51 +0200}, + Date-Modified = {2012-04-02 14:54:27 +0200}, + Doi = {10.1021/ja00359a012}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00359a012}, + Journal = {J. Am. Chem. Soc.}, + Number = {21}, + Pages = {6429-6436}, + Title = {Sapphyrins: novel aromatic pentapyrrolic macrocycles}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Volume = {105}, + Year = {1983}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00359a012}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00359a012}} + +@article{Ses98, + Abstract = { The synthesis of 16,20-dipropyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (8), a stable isomer of smaragdyrin ([22]pentaphyrin(1.1.0.1.0)), and 9, a furan-containing analogue of 8, are reported. These two new expanded porphyrins were characterized in solution using UV--vis and 1H and 13C NMR spectroscopic means and in the solid state via single-crystal X-ray diffraction analysis. }, + Author = {Sessler, Jonathan L. and Davis, Julian M. and Lynch, Vincent}, + Date-Added = {2012-04-02 14:49:36 +0200}, + Date-Modified = {2012-04-02 14:49:44 +0200}, + Doi = {10.1021/jo981019b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo981019b}, + Journal = {J. Org. Chem.}, + Number = {20}, + Pages = {7062-7065}, + Title = {Synthesis and Characterization of a Stable Smaragdyrin Isomer}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Volume = {63}, + Year = {1998}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo981019b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo981019b}} + +@article{Nar99, + Abstract = { A synthetic access to the first members of expanded corroles 1 and 2 is achieved through formation of two direct pyrrole--pyrrole links by an oxidative coupling reaction. Spectroscopic and structural analysis reveal that 1 and 2 are 22Π aromatic macrocycles despite the nonplanar structure and properties resemble that of isocorroles rather than 22Π sapphyrins. }, + Author = {Narayanan, Seenichamy Jeyaprakash and Sridevi, Bashyam and Chandrashekar, Tavarekere K. and Englich, Ulrich and Ruhlandt-Senge, Karin}, + Date-Added = {2012-04-02 14:47:32 +0200}, + Date-Modified = {2012-04-02 14:48:13 +0200}, + Doi = {10.1021/ol990108n}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol990108n}, + Journal = {Org. Lett.}, + Number = {4}, + Pages = {587-590}, + Title = {Core-Modified Smaragdyrins:  First Examples of Stable Meso-Substituted Expanded Corrole}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Volume = {1}, + Year = {1999}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol990108n}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol990108n}} + +@article{Gor01b, + Abstract = { Spectral and theoretical techniques were applied to investigate the electronic structure and spectra of two recently synthesized pentapyrrolic macrocycles, isomers of smaragdyrin:  16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-[22]pentaphyrin-(1.1.1.0.0) (1) and 16,20-dibutyl-2,3,6,7,10,11,15,21-octamethyl-5-oxa-[22]pentaphyrin-(1.1.1.0.0) (2). Combined use of linear dichroism, magnetic circular dichroism, fluorescence anisotropy and INDO/S calculations resulted in the location and assignments of a number of electronic transitions (eleven for 1 and seven for 2). Even though the spectral pattern differs somewhat from that characteristic of most porphyrins, the results show that the four lowest excited electronic singlet states of both compounds are very well described by a four-orbital model, widely used for the interpretation of spectra in this type of compounds. Fluorescence and transient absorption/bleaching measurements enabled the determination of the rate constants of the radiative and nonradiative S1 depopulation processes. These photophysical properties are consistent with a rigid, nearly planar excited state geometry that is essentially unchanged with respect to the ground-state structure. }, + Author = {Gorski, A. and Lament, B. and Davis, J. M. and Sessler, J. and Waluk, J.}, + Date-Added = {2012-04-02 14:46:29 +0200}, + Date-Modified = {2012-04-02 14:46:42 +0200}, + Doi = {10.1021/jp004255a}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp004255a}, + Journal = {J. Phys. Chem. A}, + Number = {20}, + Pages = {4992-4999}, + Title = {Electronic States of a Novel Smaragdyrin Isomer:  Polarized Spectroscopy and Theoretical Studies}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Volume = {105}, + Year = {2001}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp004255a}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp004255a}} + +@article{Ven04, + Abstract = {Ferrocenyl macrocyclic conjugates involving 22Ï€ oxasmaragdyrins and 18Ï€ oxacorroles have been synthesized and characterized. The direct covalent linkage of the ferrocenyl moiety to the meso position of the macrocycle is achieved by simple oxidative coupling of appropriate precursors with trifluoroacetic acid as catalyst. The electronic coupling between the ferrocenyl moiety and the macrocyclic Ï€ system is apparent from: a) the red shifts (293--718 cm--1) of the Soret and Q-bands in the electronic absorption spectra of ferrocenyl conjugates; b) the shift of oxidation potentials (50--130 mV) of both the ferrocene and the corrole rings to the positive potentials; and c) considerable shortening of the CC bond which connects the ferrocene and the meso-carbon atom of the macrocycle. The single-crystal X-ray structure of oxasmaragdyrin--ferrocene conjugate 9 reveals the planarity of the 22Ï€ skeleton with very small deviations of the meso-carbon atoms. The meso-ferrocenyl substituent has a small dihedral angle of 38$\,^{\circ}$, making way for mixing of the molecular orbitals of the ferrocene and the macrocycle. However, the other two meso substituents are almost perpendicular to the mean plane, defined by the three meso carbon atoms. Classical CHâ‹…â‹…â‹…O and nonclassical CHâ‹…â‹…â‹…Ï€ interactions lead to a two-dimensional supramolecular network. Ferrocene--smaragdyrin conjugate 9 bonds to a chloride ion in the protonated form and a rhodium(i) ion in the free base form. Nonlinear optical measurements reveal a larger nonlinear refractive index (--5.83×10--8 cm2 W--1) and figure of merit (2.28×10--8 cm3 W--1) for the rhodium smaragdyrin--ferrocene conjugate 19 than for the others, suggesting its possible application in optical devices.}, + Author = {Venkatraman, Sundararaman and Kumar, Rajeev and Sankar, Jeyaraman and Chandrashekar, Tavarekere K. and Sendhil, Kaladevi and Vijayan, C. and Kelling, Alexandra and Senge, Mathias O.}, + Date-Added = {2012-04-02 14:45:42 +0200}, + Date-Modified = {2012-04-02 14:45:53 +0200}, + Doi = {10.1002/chem.200305558}, + Issn = {1521-3765}, + Journal = {Chem. Eur. J.}, + Keywords = {conjugation, ferrocenyl conjugates, iron, nonlinear optics, porphyrinoids, supramolecular chemistry}, + Number = {6}, + Pages = {1423--1432}, + Publisher = {WILEY-VCH Verlag}, + Title = {Oxasmaragdyrin--Ferrocene and Oxacorrole--Ferrocene Conjugates: Synthesis, Structure, and Nonlinear Optical Properties}, + Url = {http://dx.doi.org/10.1002/chem.200305558}, + Volume = {10}, + Year = {2004}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chem.200305558}} + +@article{Mis05, + Abstract = {ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.}, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H.}, + Date-Added = {2012-04-02 14:44:05 +0200}, + Date-Modified = {2012-04-03 13:57:27 +0200}, + Doi = {10.1002/chin.200710132}, + Issn = {1522-2667}, + Journal = {Chem. Commun.}, + Keywords = {porphyrin derivatives, visible and UV spectra (organic substances)}, + Pages = {4584--4586}, + Publisher = {WILEY-VCH Verlag}, + Title = {Meso---meso Linked Core Modified 22Ï€ Smaragdyrins with Unusual Absorption Properties.}, + Url = {http://dx.doi.org/10.1002/chin.200710132}, + Year = {2006}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/chin.200710132}} + +@article{Gok07, + Abstract = {The syntheses, characterization, and spectral properties of smaragdyrin--azobenzene conjugates are reported. Our synthetic strategy involves linking the azobenzene group in one of the precursors to a dipyrromethane subunit, which was achieved by reaction of azobenzenecarbaldehyde with pyrrole under TFA catalysis. A [3+2] acid-catalyzed oxidative coupling of this precursor with the tripyrrane moiety gave the expected smaragdyrin--azobenzene conjugates. The azobenzene is in the (E) conformation both in the precursor and in the smaragdyrin conjugates, as revealed by its single-crystal X-ray structure. Electronic absorption and emission spectral studies reveal the presence of a moderate electronic interaction between the azobenzene and smaragdyrin Ï€-systems. Irradiation experiments at 360 nm reveal the presence of a reversible (E)/(Z) transformation of the azobenzene moiety in the precursors 3b and 4b. However, in the smaragdyrin conjugates the formation of the (Z) conformer leads to the decomposition of the macrocycle upon prolonged irradiation. Excitation at the azobenzene absorption results in the appearance of the emission band of smaragdyrin, thereby suggesting an energy transfer. The electrochemical data reveal that ring oxidations of the smaragdyrin macrocycle become harder upon azobenzene introduction, which suggests the electron-withdrawing nature of the azobenzene in these conjugates. A significant shortening of the N--N bond (0.067 {\AA}) and elongation of the C--N bonds (0.055 and 0.069 {\AA}) in 7a relative to the azobenzene--dipyrromethane precursor 4a clearly reveal a rearrangement of the electronic Ï€-delocalization pathway in the smaragdyrin--azobenzene conjugates. RhI binds to one amino and one imino nitrogen atom in the smaragdyrin cavity to form a 1:1 complex. ({\copyright} Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)}, + Author = {Gokulnath, Sabapathi and Prabhuraja, Viswanathan and Sankar, Jeyaraman and Chandrashekar, Tavarekere K.}, + Date-Added = {2012-04-02 14:43:29 +0200}, + Date-Modified = {2012-04-02 14:43:40 +0200}, + Doi = {10.1002/ejoc.200600719}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrins, Dipyrromethane, UV/Vis spectroscopy, Isomerization, Electrochemistry}, + Number = {1}, + Pages = {191--200}, + Publisher = {WILEY-VCH Verlag}, + Title = {Smaragdyrin--Azobenzene Conjugates: Syntheses, Structure, and Spectral and Electrochemical Properties}, + Url = {http://dx.doi.org/10.1002/ejoc.200600719}, + Volume = {2007}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.200600719}} + +@article{Ste11, + Abstract = {The aromatic character of porphyrins, which has significant chemical and biological consequences, can be substantially altered by judicious modifications of the parent ring system. Expansion of the macrocycle, which is achieved by introducing additional subunits, usually increases the so-called free curvature of the ring, leading to larger angular strain. This strain is reduced by a variety of conformational changes, most notably by subunit inversion and Ï€ surface twisting. The latter effect creates a particularly convenient access to M{\"o}bius aromatic molecules, whose properties, predicted over 40 years ago, are of considerable theoretical importance. The conformational processes occurring in porphyrin analogues are often coupled to other chemical phenomena, and can thus be exploited as a means of constructing functional molecular devices. In this Review, the structural chemistry of porphyrinoids is discussed in the context of their conformational dynamics and Ï€-electron conjugation}, + Author = {Stepien, Marcin and Sprutta, Natasza and Latos-Grazynski, Lechos{\l}aw}, + Date-Added = {2012-04-02 14:41:15 +0200}, + Date-Modified = {2014-05-20 11:51:16 +0000}, + Doi = {10.1002/anie.201003353}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {aromaticity, chemical topology, conformational analysis, NMR spectroscopy, porphyrinoids}, + Number = {19}, + Pages = {4288--4340}, + Publisher = {WILEY-VCH Verlag}, + Title = {Figure Eights, M{\"o}bius Bands, and More: Conformation and Aromaticity of Porphyrinoids}, + Url = {http://dx.doi.org/10.1002/anie.201003353}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201003353}} + +@article{Par11, + Abstract = {A series of mono-functionalized core-modified expanded porphyrin building blocks such as thiasapphyrin, thiarubyrin, oxasmaragdyrin, and BF2--oxasmaragdyrin have been synthesized by simple condensation of readily available precursors. The mono-functionalized core-modified expanded porphyrin building blocks were used to synthesize the first three examples of covalently linked diphenylethyne-bridged dyads containing two different expanded porphyrin macrocycles, namely thaisapphyrin--BF2--oxasmaragdyrin, thiarubyrin--BF2--oxasmaragdyrin, and thiasapphyrin--thiarubyrin, by coupling appropriate mono-functionalized expanded porphyrin building blocks under mild Pd0 coupling reaction conditions. The three dyads were freely soluble in common organic solvents and characterized by MS, NMR, absorption, electrochemical, and fluorescence techniques. The NMR, absorption, and electrochemical studies indicated that the two macrocycles in the dyads interact weakly with each other and maintain their independent characteristic features. The steady-state fluorescence studies of the dyads showed that the thiasapphyrin and thiarubyrin units are nonfluorescent but fluorescence was observed from the BF2--oxasmaragdyrin unit. However, the quantum yield of the BF2--oxasmaragdyrin unit in the dyads was less than that of monomeric BF2--oxasmaragdyrin because of an enhancement of nonradiative decay channels operating in the dyads. The potential use of two of the three dyads containing the BF2--smaragdyrin subunit as fluorescent sensors for anions was explored. The studies showed that the binding of the anion at the protonated sapphyrin and rubyrin sites in the respective dyads can be followed by the clear changes in the fluorescence band of the BF2--oxasmaragdyrin unit, which indicates that these dyads can be used as fluorescent anion sensors.}, + Author = {Pareek, Yogita and Ravikanth, M.}, + Date-Added = {2012-04-02 14:31:21 +0200}, + Date-Modified = {2012-04-02 14:31:34 +0200}, + Doi = {10.1002/ejoc.201100652}, + Issn = {1099-0690}, + Journal = {Eur. J. Org. Chem.}, + Keywords = {Porphyrinoids, Sensors, Cyclic voltammetry, Fluorescence, Absorption}, + Number = {27}, + Pages = {5390--5399}, + Publisher = {WILEY-VCH Verlag}, + Title = {Synthesis of Mono-Functionalized Core-Modified Expanded Porphyrin Building Blocks and Covalently Linked Expanded Porphyrin Dyads}, + Url = {http://dx.doi.org/10.1002/ejoc.201100652}, + Volume = {2011}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/ejoc.201100652}} + +@article{Rao11, + Abstract = { We report the synthesis of first examples of BF2 and B(OR)2 complexes of oxasmaragdyrin, the expanded core-modified porphyrin, in decent yields under very simple reaction conditions at room temperature. The boron complexation of oxasmaragdyrin alters the electronic properties of the macrocycle significantly as evident by various spectroscopic techniques. Our preliminary studies indicated that the B(OH)2--smaragdyrin complex can act as a selective neutral fluoride ion sensor. }, + Author = {Rajeswara Rao, Malakalapalli and Ravikanth, Mangalampalli}, + Date-Added = {2012-04-02 14:28:07 +0200}, + Date-Modified = {2012-04-02 14:28:18 +0200}, + Doi = {10.1021/jo200295b}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jo200295b}, + Journal = {J. Org. Chem.}, + Number = {9}, + Pages = {3582-3587}, + Title = {Boron Complexes of Oxasmaragdyrin, a Core-Modified Expanded Porphyrin}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Volume = {76}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jo200295b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jo200295b}} + +@article{Mis06, + Abstract = { Syntheses, spectroscopic, electrochemical, and third-order nonlinear optical susceptibilities of a series of 22Ï€ smaragdyrins and their corresponding Rh(I) derivatives bearing phenylacetylene substituents and ferrocene-containing substituents are reported. The synthetic strategy involved a [3 + 2] acid-catalyzed oxidative coupling reaction of the appropriate dipyrromethane and oxatripyrrane. The desired meso substituents, such as phenylacetylenylphenyl and the ferrocenes, were incorporated to the dipyrromethane unit prior to the oxidative coupling reaction. The optical absorption, emission characteristics, and the quantum yield of the smaragdyrin conjugates depends on the nature of the substituent, nature of linker group, and the spacer length. Theoretical studies at the DFT level suggest high delocalization of electrons confined to only four of the five available heterocyclic rings for the free bases. However, upon Rh(I) metalation, the Ï€-electron delocalization is extended to all the heterocyclic rings. The two-photon absorption cross section (TPA) values σ(2) measured through the open aperture Z-scan method, increases linearly with enhanced Ï€-electron delocalization for the smaragdyrins containing phenylacetylene substituents. The meta branching of substituents decreases σ(2) values. Introduction of Rh(I) to the smaragdyrin cavity enhances the σ(2) values by about 3--10 orders of magnitude, attributed to the increased aromatic character upon Rh(I) insertion. The calculated molecular electrostatic potential (MESP) and harmonic oscillator model of aromaticity (HOMA) for the free bases and the Rh(I) derivatives justifies such a conclusion. A linear correlation observed for the second oxidation potential of Rh(I) derivatives and corresponding free bases also support the increased aromaticity upon Rh(I) insertion. The electrochemical data for ferrocene-containing smaragdyrins reveal easier ring oxidation by about 50--130 mV and harder ferrocene oxidation by 40--180 mV suggesting electron-donating nature of the ferrocene upon linking with the smaragdyrin Ï€ system. The TPA cross section value of 88782 GM observed for 5g represents one of the highest values known for a metalloexpanded porphyrin derivative. }, + Author = {Misra, Rajneesh and Kumar, Rajeev and Chandrashekar, Tavarekere K. and Suresh, C. H. and Nag, Amit and Goswami, Debabrata}, + Date-Added = {2012-04-02 13:58:49 +0200}, + Date-Modified = {2012-04-03 13:56:22 +0200}, + Doi = {10.1021/ja0628295}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja0628295}, + Journal = {J. Am. Chem. Soc.}, + Number = {50}, + Pages = {16083-16091}, + Title = {22Ï€ Smaragdyrin Molecular Conjugates with Aromatic Phenylacetylenes and Ferrocenes:  Syntheses, Electrochemical, and Photonic Properties}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Volume = {128}, + Year = {2006}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja0628295}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja0628295}} + +@article{Per11d, + Abstract = {Using Time-Dependent Density Functional Theory and taking into account bulk solvent effects, we investigate the absorption and emission spectra of a betaine pyridinium molecule, the 2-(1-pyridinio) benzimidazolate (SBPa). This molecule exhibits strong photoinduced intramolecular charge transfer (ICT). We have identified two different electronic states involved, respectively, in the strong bathochromic ICT absorption band (S2) and in the moderate emission band (S1). The ICT process is analyzed in terms of charge distribution and dipole moment evolutions upon photoexcitation. These results are compared with steady-state spectroscopic measurements.}, + Author = {Aur{\'e}lie Perrier and St{\'e}phane Alo{\"\i}se and Zuzanna Pawlowska and Michel Sliwa and Fran{\c c}ois Maurel and Jiro Abe}, + Date-Added = {2012-04-01 18:03:26 +0200}, + Date-Modified = {2012-04-01 18:03:42 +0200}, + Doi = {10.1016/j.cplett.2011.09.013}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {1--3}, + Pages = {42 - 48}, + Title = {Photoinduced intramolecular charge transfer process of betaine pyridinium: A theoretical spectroscopic study}, + Url = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Volume = {515}, + Year = {2011}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261411011055}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cplett.2011.09.013}} + +@article{Alo12, + Abstract = {This work deals with the photophysics of a pyridinium betaine{,} 2-pyridin-1-yl-1H-benzimidazole (SBPa){,} based on a combination of steady-state{,} femtosecond photoionization (gas phase) and femtosecond transient absorption (solution) spectroscopic measurements{,} supported by (LR)-PCM-(TD)DFT calculations. Preliminary and new electrochemical results have revealed a strongly negative solvatochromic charge transfer (CT) absorption due to a S0 [rightward arrow] S2 vertical transition and a weakly-solvatochromic emission due to S1 [rightward arrow] S0 transition. Advanced TDDFT optimizations of the Franck-Condon states S2(FC) and S1(FC) led to two additional CT levels with planar geometry{,} S2(CT) and S1(CT){,} respectively{,} allowing prediction of a two-step photoinduced ICT process{,} i.e.{,} S0 [rightward arrow] S2(FC) and S2(CT) [rightward arrow] S1(CT){,} separated by a S2(FC) [rightward arrow] S2(CT) back charge transfer relaxation. While the pyridinium ring is the acceptor group in both steps{,} two different donor groups{,} the benzene ring and the imidazole bridge{,} are involved in the excitation and internal conversion processes{,} respectively. Femtosecond transient absorption experiments supported by MCR-ALS decomposition confirmed indeed the contribution of two distinct CT states in the photophysics of SBPa: following excitation to the S2(CT) state{,} ultrafast production of the emissive S1 state (the only channel observable in the gas phase) was observed to occur in competition with a further ICT process toward the S1(CT) state{,} with a time constant ranging from 300 fs to 20 ps depending on the solvent. While in aprotic media this ICT process was found to be purely solvent controlled (double polarity and viscosity dependency){,} in protic solvents{,} the influence of the hydrogen bond network has to be taken into account. Comparison with data obtained for a pre-twisted SBPa analogue led us to exclude the presence of any large-amplitude geometrical change during ICT. Analyzing the solvent dependency using the power law approach{,} we concluded that the S1(CT) state decays essentially through IC in the 3-40 ps time range whereas the emissive S1 state decays within 130-260 ps via IC{,} ISC and fluorescence.}, + Author = {Aloise, Stephane and Pawlowska, Zuzanna and Ruckebusch, Cyril and Sliwa, Michel and Dubois, Julien and Poizat, Olivier and Buntinx, Guy and Perrier, Aurelie and Maurel, Francois and Jacques, Patrice and Malval, Jean-Pierre and Poisson, Lionel and Piani, Giovanni and Abe, Jiro}, + Date-Added = {2012-04-01 18:01:36 +0200}, + Date-Modified = {2012-04-01 18:01:42 +0200}, + Doi = {10.1039/C2CP22254J}, + Issue = {6}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1945-1956}, + Publisher = {The Royal Society of Chemistry}, + Title = {A two-step ICT process for solvatochromic betaine pyridinium revealed by ultrafast spectroscopy{,} multivariate curve resolution{,} and TDDFT calculations}, + Url = {http://dx.doi.org/10.1039/C2CP22254J}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP22254J}} + +@article{Zho08, + Abstract = {A new and synthetically versatile strategy has been developed for the phosphorescence color tuning of cyclometalated iridium phosphors by simple tailoring of the phenyl ring of ppy (Hppy = 2-phenylpyridine) with various main-group moieties in [Ir(ppy-X)2(acac)] (X = B(Mes)2, SiPh3, GePh3, NPh2, POPh2, OPh, SPh, SO2Ph). This can be achieved by shifting the charge-transfer character from the pyridyl groups in some traditional iridium ppy-type complexes to the electron-withdrawing main-group moieties and these assignments were supported by theoretical calculations. This new color tuning strategy in IrIII-based triplet emitters using electron-withdrawing main-group moieties provides access to IrIII phosphors with improved electron injection/electron transporting features essential for highly efficient, color-switchable organic light-emitting diodes (OLEDs). The present work furnished OLED colors spanning from bluish-green to red (505--609 nm) with high electroluminescence efficiencies which have great potential for application in multicolor displays. The maximum external quantum efficiency of 9.4%, luminance efficiency of 10.3 cd A--1 and power efficiency of 5.0 lm W--1 for the red OLED (X = B(Mes)2), 11.1%, 35.0 cd A--1, and 26.8 lm W--1 for the bluish-green device (X = OPh), 10.3%, 36.9 cd A--1, and 28.6 lm W--1 for the bright green device (X = NPh2) as well as 10.7%, 35.1 cd A--1, and 23.1 lm W--1 for the yellow-emitting device (X = SO2Ph) can be obtained.}, + Author = {Zhou, Guijiang and Ho, Cheuk-Lam and Wong, Wai-Yeung and Wang, Qi and Ma, Dongge and Wang, Lixiang and Lin, Zhenyang and Marder, Todd B. and Beeby, Andrew}, + Date-Added = {2012-03-30 16:46:03 +0200}, + Date-Modified = {2012-03-30 16:46:08 +0200}, + Doi = {10.1002/adfm.200700719}, + Issn = {1616-3028}, + Journal = {Advanced Functional Materials}, + Keywords = {Iridium complexes, Main group elements, Optical properties, Organic light-emitting diodes, Phosphorescence}, + Number = {3}, + Pages = {499--511}, + Publisher = {WILEY-VCH Verlag}, + Title = {Manipulating Charge-Transfer Character with Electron-Withdrawing Main-Group Moieties for the Color Tuning of Iridium Electrophosphors}, + Url = {http://dx.doi.org/10.1002/adfm.200700719}, + Volume = {18}, + Year = {2008}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adfm.200700719}} + +@article{Pla11, + Abstract = {Two new D-[small pi]-A type organic sensitizers{,} MP124 and MP-I-50{,} were synthesized and their electrochemical and spectroscopic properties studied. Efficiencies of DSSC devices utilizing these dyes were also investigated{,} where sensitization solvent{,} sensitization time and additive concentration were all varied. Under standard AM 1.5G simulated solar radiation{,} optimized MP124 devices show an efficiency of 7.45% (Voc = 0.73 V; Jsc = 14.44 mA cm-2; FF = 70%) while optimized MP-I-50 devices show an efficiency of 5.66% (Voc = 0.68 V; Jsc = 12.06 mA cm-2; FF = 69%). Transient absorption spectroscopy studies show that regeneration of dye cations by the red-ox electrolyte was more efficient in MP124 cells which is attributed to its higher HOMO energy leading to greater driving force for the regeneration reaction. Transient photovoltage studies showed that electron lifetimes were longer lived in MP124 explaining the higher Voc for these cells compared to MP-I-50 cells. DFT and MP2 calculations indicate that this is due to the greater tendency of MP-I-50 to form charge-transfer complexes with the I2 species in the electrolyte{,} due to the presence of an additional EDOT in its structure compared to MP124. This work highlights the effect that small changes to the sensitizer structure can have on the interfacial charge transfer reactions and ultimately on the device efficiency.}, + Author = {Planells, Miquel and Pelleja, Laia and Clifford, John N. and Pastore, Mariachiara and De Angelis, Filippo and Lopez, Nuria and Marder, Seth R. and Palomares, Emilio}, + Date-Added = {2012-03-30 16:45:26 +0200}, + Date-Modified = {2012-04-27 10:41:10 +0200}, + Doi = {10.1039/C1EE01060C}, + Issue = {5}, + Journal = {Energy Environ. Sci.}, + Pages = {1820-1829}, + Publisher = {The Royal Society of Chemistry}, + Title = {Energy levels{,} charge injection{,} charge recombination and dye regeneration dynamics for donor-acceptor [small pi]-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01060C}} + +@article{Bau08, + Abstract = { A series of ethynylene-containing oligothiophenes as new model compounds was effectively synthesized by cross-coupling reactions. They have been intensively characterized and based on the obtained data conclusions on the corresponding defectless, infinite polymer chain and information about the ``effective'' conjugation length of the parent real polymer have been drawn. }, + Author = {B{\"a}uerle, Peter and Cremer, Jens}, + Date-Added = {2012-03-30 16:38:31 +0200}, + Date-Modified = {2012-03-30 16:38:39 +0200}, + Doi = {10.1021/cm703606h}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cm703606h}, + Journal = {Chem. Mater.}, + Number = {8}, + Pages = {2696-2703}, + Title = {Oligo(thienylene ethynylene)s: A New Class of Oligomeric Model Compounds}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Volume = {20}, + Year = {2008}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cm703606h}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cm703606h}} + +@article{Ron92, + Author = {Roncali, Jean}, + Date-Added = {2012-03-30 16:35:53 +0200}, + Date-Modified = {2012-03-30 16:36:09 +0200}, + Doi = {10.1021/cr00012a009}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/cr00012a009}, + Journal = {Chem. Rev.}, + Number = {4}, + Pages = {711-738}, + Title = {Conjugated poly(thiophenes): synthesis, functionalization, and applications}, + Url = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Volume = {92}, + Year = {1992}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/cr00012a009}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/cr00012a009}} + +@article{Kwo05, + Abstract = { The electron-donor abilities of ten aminophenyl systems and an additional aminothienyl system are compared using density functional theory calculations. The systems studied here include those with amine nitrogen atoms bearing alkyl or aryl groups and those with amine nitrogen atoms as part of a heterocycle. Their abilities to act as donors in electron-transfer processes are assessed from calculated vertical ionization potentials for the aminobenzenes, which are in good agreement with available experimental data. Their abilities to act as intramolecular Ï€-electron donors in conjugated systems are inferred from the bond lengths and charge densities calculated for the corresponding 4-aminobenzaldehydes and 4-aminobenzonitriles. The computed 13C NMR chemical shifts for the 4-aminobenzaldehydes and 4-aminobenzonitriles are in good agreement with published and new experimental data. The chemical shifts correlate well with the computed charge densities and can, to some extent, be used as an experimental probe of Ï€-donor strength. We find that the electron-transfer-donor strengths do not correlate well with Ï€-donor strengths:  these differences can largely be attributed to steric effects. }, + Author = {Kwon, Ohyun and Barlow, Stephen and Odom, Susan A. and Beverina, Luca and Thompson, Natalie J. and Zojer, Egbert and Br{\'e}das, Jean-Luc and Marder, Seth R.}, + Date-Added = {2012-03-30 16:23:33 +0200}, + Date-Modified = {2012-03-30 16:23:46 +0200}, + Doi = {10.1021/jp054334s}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp054334s}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 16833276}, + Number = {41}, + Pages = {9346-9352}, + Title = {Aromatic Amines:  A Comparison of Electron-Donor Strengths}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Volume = {109}, + Year = {2005}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp054334s}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp054334s}} + +@misc{zzz-00-2, + Date-Added = {2012-03-28 14:00:05 +0200}, + Date-Modified = {2012-03-28 14:00:05 +0200}, + Note = {Average values over all molecules and geometries of Table S-XVI.}} + +@misc{zzz-00-1, + Date-Added = {2012-03-28 13:52:35 +0200}, + Date-Modified = {2012-03-28 13:52:35 +0200}, + Note = {These values have been obtained by 4.356+(4.904-4.946) eV and 4.479+(5.171-5.204) eV for PBE0 and CAM-B3LYP, respectively.}} + +@misc{zzz-00-4, + Date-Added = {2012-03-26 16:35:36 +0200}, + Date-Modified = {2012-04-26 14:20:40 +0200}, + Note = {We emphasize that in Gaussian09: 1) the default for single-point PCM-TD-DFT calculations is (LR,neq), whereas ES optimizations use (LR,eq) i.e. the final transition energy of PCM-TD-DFT force minimization processes is not the a non-eq fluorescence value: it should be determined separately; and 2) $E^{\mathrm{vert-a}}({\mathrm{cLR,neq/eq}})$ can be counter-intuitively determined with the G09.A revisions using the \textsc{statespecific} keyword, whereas the $E^{\mathrm{vert-a}}({\mathrm{SS,neq/eq}})$ are obtained with the \textsc{externaliteration} keyword. In subsequent revisions, both keywords yield the state-specific values. As said above $E^{\mathrm{vert-f}}({\mathrm{cLR,neq/eq}})$ cannot be obtained with the G09.A revision and they have been obtained with a locally modified version of the same code.}} + +@article{Mon11, + Author = {Monari, A. and Assfeld, X. and Beley, M. and Gros, P. C.}, + Date-Added = {2012-03-26 16:19:03 +0200}, + Date-Modified = {2012-03-26 16:19:42 +0200}, + Journal = {J. Phys. Chem. A}, + Number = {15}, + Pages = {3596--3603}, + Title = {Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells}, + Volume = {115}, + Year = {2011}} + +@article{Jac12c, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Added = {2012-03-26 13:39:08 +0200}, + Date-Modified = {2012-03-26 13:39:38 +0200}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2135--2141}, + Title = {Basis Set and Functional Effects on Excited-State Properties: Three Bicyclic Chromogens as Working Examples}, + Volume = {112}, + Year = {2012}} + +@article{Jen02a, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:55:18 +0200}, + Date-Modified = {2012-03-26 08:55:18 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {7372}, + Title = {Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit}, + Volume = {116}, + Year = {2002}} + +@article{Jen01, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:54:54 +0200}, + Date-Modified = {2012-03-26 08:54:54 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9113}, + Title = {Polarization consistent basis sets: Principles}, + Volume = {115}, + Year = {2001}} + +@article{Jen02b, + Author = {Jensen, F.}, + Date-Added = {2012-03-26 08:53:48 +0200}, + Date-Modified = {2012-03-26 08:55:34 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {9234}, + Title = {Polarization consistent basis sets. III. The importance of diffuse functions}, + Volume = {117}, + Year = {2002}} + +@article{San12, + Abstract = {Time dependent density functional theory (TD-DFT) calculations have been carried out to study the electronic structure and the optical properties of five coumarin based dyes: C343{,} NKX-2311{,} NKX-2586{,} NKX-2753 and NKX-2593. We have found out that the position and width of the first band in the electronic absorption spectra{,} the absorption threshold and the LUMO energy with respect to the conduction band edge are key parameters in order to establish some criteria that allow evaluating the efficiency of coumarin derivatives as sensitizers in Dye Sensitized Solar Cells (DSSC). Those criteria predict the efficiency ordering for the coumarin series in good agreement with the experimental evidence. Presumably{,} they might be used in the design of new efficient organic based DSSC.}, + Author = {Sanchez-de-Armas, Rocio and San Miguel, Miguel Angel and Oviedo, Jaime and Sanz, Javier Fdez.}, + Date-Added = {2012-03-23 22:08:46 +0100}, + Date-Modified = {2012-03-23 22:08:52 +0100}, + Doi = {10.1039/C1CP22058F}, + Issue = {1}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {225-233}, + Publisher = {The Royal Society of Chemistry}, + Title = {Coumarin derivatives for dye sensitized solar cells: a TD-DFT study}, + Url = {http://dx.doi.org/10.1039/C1CP22058F}, + Volume = {14}, + Year = {2012}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22058F}} + +@article{Che11b, + Abstract = {Absorption and fluorescence spectra in acetonitrile for a series of substituted aryl hydrazones of N-hexyl-1{,}8-naphthalimide are studied with the aim of potential application of the compounds for enzyme activity localization. The influence of the substituents on the spectral characteristics has been evaluated. The absorption and fluorescence energies of substituted aryl-1{,}8-naphthalimide hydrazones have been calculated with the PCM TDDFT formalism. The M06 and PBE0 functionals{,} combined with the 6-31+G(d) atomic basis set{,} have been found to accurately model the excited state properties of the present set of solvated fluorophores. Absorption and fluorescence spectral characteristics have been rationalized in terms of experimental and theoretical electronic indices in order to assess their predictive abilities for application in designing analogues with good emitting properties. An excellent linear dependence is established between the experimental fluorescence and Hammett [sigma]+p substituent constants and on the other hand [sigma]+p constants correlate with the theoretically calculated values for the electrostatic potential at nuclei (EPN). A model for predicting the fluorescence properties of substituted hydrazones by means of EPN is drawn{,} including the polysubstituted derivatives{,} where Hammett constants are not applicable.}, + Author = {Cheshmedzhieva, Diana and Ivanova, Plamena and Stoyanov, Stanimir and Tasheva, Donka and Dimitrova, Mashenka and Ivanov, Ivaylo and Ilieva, Sonia}, + Date-Added = {2012-03-23 21:51:09 +0100}, + Date-Modified = {2012-03-23 21:51:22 +0100}, + Doi = {10.1039/C1CP21756A}, + Issue = {41}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {18530-18538}, + Publisher = {The Royal Society of Chemistry}, + Title = {Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1{,}8-naphthalimide}, + Url = {http://dx.doi.org/10.1039/C1CP21756A}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP21756A}} + +@article{Bis95b, + Author = {S.M. Bishop and A. Beeby and A.W. Parker and M.S.C. Foley and D. Phillips}, + Date-Added = {2012-03-23 21:42:10 +0100}, + Date-Modified = {2012-03-23 21:42:28 +0100}, + Doi = {10.1016/1010-6030(95)04095-W}, + Issn = {1010-6030}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Keywords = {Photodynamic therapy}, + Number = {1}, + Pages = {39 - 44}, + Title = {The preparation and photophysical measurements of perdeutero zinc phthalocyanine}, + Url = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Volume = {90}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/101060309504095W}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/1010-6030(95)04095-W}} + +@article{Jac12b, + Abstract = { We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10--0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16--0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised. }, + Author = {Jacquemin, Denis and Zhao, Yan and Valero, Rosendo and Adamo, Carlo and Ciofini, Ilaria and Truhlar, Donald G.}, + Date-Added = {2012-03-23 21:02:50 +0100}, + Date-Modified = {2012-11-22 14:50:13 +0000}, + Doi = {10.1021/ct200721d}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1255--1259}, + Title = {Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200721d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200721d}} + +@article{LeG13, + Abstract = {The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT){,} with twin goals. On the one hand{,} a pragmatic{,} yet efficient{,} computational protocol is defined in order to reach rapidly semi-quantitative estimates of the [small lambda]max of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d{,}p)//PCM-PBE0/6-311G(2d{,}p) approach delivers appropriate lower bounds of the experimental results{,} despite the inherent limits of the vertical approximation. On the other hand{,} the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way{,} trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed{,} illustrating that (relatively) fast theoretical calculations might be a useful pre-screening step preceding synthesis.}, + Author = {Le Guennic, Boris and Chibani, S. and Charaf-Eddin, A. and Massue, J. and Ziessel, R. and Ulrich, G. and Jacquemin , D.}, + Date-Added = {2012-03-23 20:58:06 +0100}, + Date-Modified = {2013-05-05 09:28:40 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {7534--7540}, + Title = {The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT}, + Volume = {15}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CP22396H}} + +@article{Goe11b, + Abstract = { The time-dependent density functional theory (TD-DFT) double-hybrid methods TD-B2-PLYP and TD-B2GP-PLYP are applied to five linear and 12 nonlinear polycyclic aromatic hydrocarbons. The absolute errors compared to experiment for the two lowest-lying 1La and 1Lb excited states are evaluated and it is also tested whether the energetic order of those states and their energy difference is reproduced correctly. The results are compared to published CC2, global hybrid, and long-range corrected hybrid TD-DFT results. The two double-hybrids outmatch the other methods in terms of absolute and relative accuracy without an empirical adjustment of parameters. Although of different electronic character, both types of states are described on an equal footing by the double-hybrids. Particularly, the B2GP-PLYP functional yields very good results, which is in accordance with previous benchmarks. }, + Author = {Goerigk, Lars and Grimme, Stefan}, + Date-Added = {2012-03-22 09:07:11 +0100}, + Date-Modified = {2012-11-22 14:49:19 +0000}, + Doi = {10.1021/ct200380v}, + Journal = {J. Chem. Theory Comput.}, + Number = {10}, + Pages = {3272-3277}, + Title = {Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1La and 1Lb States in Polycyclic Aromatic Hydrocarbons}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200380v}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200380v}} + +@article{Sea11, + Author = {Sears, J. S. and Koerzdoerfer, T. and Zhang, C. R. and Br\'edas, J. L.}, + Date-Added = {2012-03-22 09:02:00 +0100}, + Date-Modified = {2017-01-18 03:06:11 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {151103}, + Title = {Orbital Instabilities and Triplet States From Time-Dependent Density Functional Theory and Long-Range Corrected Functionals}, + Volume = {135}, + Year = {2011}} + +@article{Pea11, + Abstract = { Singlet and triplet vertical excitation energies from time-dependent density functional theory (TDDFT) can be affected in different ways by the inclusion of exact exchange in hybrid or Coulomb-attenuated/range-separated exchange--correlation functionals; in particular, triplet excitation energies can become significantly too low. To investigate these issues, the explicit dependence of excitation energies on exact exchange is quantified for four representative molecules, paying attention to the effect of constant, short-range, and long-range contributions. A stability analysis is used to verify that the problematic TDDFT triplet excitations can be understood in terms of the ground state triplet instability problem, and it is proposed that a Hartree--Fock stability analysis should be used to identify triplet excitations for which the presence of exact exchange in the TDDFT functional is undesirable. The use of the Tamm--Dancoff approximation (TDA) significantly improves the problematic triplet excitation energies, recovering the correct state ordering in benzoquinone; it also affects the corresponding singlet states, recovering the correct state ordering in naphthalene. The impressive performance of the TDA is maintained for a wide range of molecules across representative functionals. }, + Author = {Peach, Michael J. G. and Williamson, Matthew J. and Tozer, David J.}, + Date-Added = {2012-03-22 09:00:47 +0100}, + Date-Modified = {2012-03-22 09:00:55 +0100}, + Doi = {10.1021/ct200651r}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct200651r}, + Journal = {J. Chem. Theory Comput.}, + Number = {11}, + Pages = {3578-3585}, + Title = {Influence of Triplet Instabilities in TDDFT}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200651r}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200651r}} + +@article{Sen11b, + Abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. }, + Author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp}, + Date-Added = {2012-03-22 08:59:22 +0100}, + Date-Modified = {2012-11-22 14:49:50 +0000}, + Doi = {10.1021/ct200272b}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2376-2386}, + Title = {Assessing Excited State Methods by Adiabatic Excitation Energies}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200272b}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200272b}} + +@article{Plo10, + Abstract = { Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree--Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies. }, + Author = {Pl\"otner, J{\"u}rgen and Tozer, David J. and Dreuw, Andreas}, + Date-Added = {2012-03-22 08:36:42 +0100}, + Date-Modified = {2012-03-22 08:37:46 +0100}, + Doi = {10.1021/ct1001973}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct1001973}, + Journal = {J. Chem. Theory Comput.}, + Number = {8}, + Pages = {2315-2324}, + Title = {Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn--Sham Orbitals and the Amount of Nonlocal Hartree--Fock Exchange in Time-Dependent Density Functional Theory}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Volume = {6}, + Year = {2010}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct1001973}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct1001973}} + +@article{Bre11, + Author = {Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:31:33 +0100}, + Date-Modified = {2012-03-22 10:17:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {024106}, + Title = {Seeking for parameter-free double-hybrid functionals: The PBE0-DH model}, + Volume = {135}, + Year = {2011}} + +@article{Fro11, + Author = {Fromager, E.}, + Date-Added = {2012-03-22 08:30:25 +0100}, + Date-Modified = {2012-03-22 08:30:49 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {244106}, + Title = {Rigorous formulation of two-parameter double-hybrid density-functionals}, + Volume = {135}, + Year = {2011}} + +@article{Tou11, + Author = {Toulouse, J. and Sharkas, K. and Br\'emond, E. and Adamo, C.}, + Date-Added = {2012-03-22 08:29:02 +0100}, + Date-Modified = {2012-03-22 08:29:50 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {101102}, + Title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, + Volume = {135}, + Year = {2011}} + +@article{Lea12, + Author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.}, + Date-Added = {2012-03-21 09:49:51 +0100}, + Date-Modified = {2016-01-06 13:07:28 +0000}, + Journal = {J. Chem. Phys.}, + Pages = {104101}, + Title = {Benchmarking the Performance of Time-Dependent Density Functional Methods}, + Volume = {136}, + Year = {2012}} + +@article{Cer12, + Abstract = {Using ab initio theoretical tools simultaneously accounting for electron correlation and environmental effects, we have simulated the optical spectra of benzodifuranone dyes. In a first step, a valuable computational protocol has been defined and it turned out that a PCM-TD-M06-2X/6-311+G(2d,p)//PCM-PBE0/6-311G(d,p) approach provides an adequate balance between computational requirements and accuracy (deviations of ca. 10 nm with respect to experiment). In a second stage, we have calculated the spectrum of a large series of push-pull structures, and it turned out that the benzodifuranone core is a strong electron capturing group at the excited-state. Indeed, strong auxochroms like the nitro and cyano groups fall short to significantly perturb the LUMO of this series of chromogens. Eventually, in a last phase, the implications of these results are discussed for a series of organic dyes of potential interest for solar cells (DSSC).}, + Author = {Jos{\'e} P. Cer{\'o}n-Carrasco and Alexis Ripoche and Fabrice Odobel and Denis Jacquemin}, + Date-Added = {2012-03-21 09:40:04 +0100}, + Date-Modified = {2012-03-21 09:40:10 +0100}, + Doi = {10.1016/j.dyepig.2011.07.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Absorption spectra}, + Number = {3}, + Pages = {1144 - 1152}, + Title = {Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002154}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.07.016}} + +@article{Mat11, + Abstract = { We have prepared a novel push--pull porphyrin with an electron-donating diarylamino group at the meso-position and an electron-withdrawing 4-carboxy-2,3,5,6-tetrafluorophenylethynyl anchoring group at the opposite meso-position to address the substitution effects of the electron-withdrawing fluorine atoms on photovoltaic properties for the first time. The fluoro-substituted porphyrin showed slightly improved light-harvesting properties when compared to the reference porphyrin in solution, due to the enhancement of charge-transfer character. The fluoro-substituted porphyrin-sensitized TiO2 cell exhibited a moderate power conversion efficiency of 4.6% but was lower than the corresponding value (6.9%) of the reference porphyrin-sensitized TiO2 cell. The carboxylic group in the reference porphyrin binds to the TiO2 surface with bidentate coordination, leading to formation of the densely packed monolayer on the TiO2 surface, whereas both of the electron-withdrawing fluorine atoms and the carboxylic group of the fluoro-substituted porphyrin interact with the TiO2 surface, adopting relatively parallel orientation to the TiO2 surface with monodentate binding of the carboxylic acid to the TiO2, eventually yielding to the small surface coverage and low cell performance due to the fast charge recombination and small amount of the long-lived porphyrin radical cation. Such fundamental information may be useful for the molecular design of highly efficient dye-sensitized solar cells based on push--pull porphyrins. }, + Author = {Mathew, Simon and Iijima, Hiroaki and Toude, Yuuki and Umeyama, Tomokazu and Matano, Yoshihiro and Ito, Seigo and Tkachenko, Nikolai V. and Lemmetyinen, Helge and Imahori, Hiroshi}, + Date-Added = {2012-03-21 09:36:22 +0100}, + Date-Modified = {2012-03-21 09:36:32 +0100}, + Doi = {10.1021/jp2030208}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp2030208}, + Journal = {J. Phys. Chem. C}, + Number = {29}, + Pages = {14415-14424}, + Title = {Optical, Electrochemical, and Photovoltaic Effects of an Electron-Withdrawing Tetrafluorophenylene Bridge in a Push--Pull Porphyrin Sensitizer Used for Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp2030208}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp2030208}} + +@article{Ooy11b, + Author = {Ooyama, Yousuke and Inoue, Shogo and Nagano, Tomoya and Kushimoto, Kohei and Ohshita, Joji and Imae, Ichiro and Komaguchi, Kenji and Harima, Yutaka}, + Date-Added = {2012-03-21 09:35:43 +0100}, + Date-Modified = {2012-03-21 09:35:57 +0100}, + Doi = {10.1002/anie.201102552}, + Issn = {1521-3773}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {donor--acceptor systems, dyes/pigments, fluorescence, titanium dioxide, solar cells}, + Number = {32}, + Pages = {7429--7433}, + Publisher = {WILEY-VCH Verlag}, + Title = {Dye-Sensitized Solar Cells Based On Donor--Acceptor Ï€-Conjugated Fluorescent Dyes with a Pyridine Ring as an Electron-Withdrawing Anchoring Group}, + Url = {http://dx.doi.org/10.1002/anie.201102552}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/anie.201102552}} + +@article{Kar07, + Author = {Karthikeyan, C. S. and Wietasch, H. and Thelakkat, M.}, + Date-Added = {2012-03-21 09:32:49 +0100}, + Date-Modified = {2012-03-21 09:33:02 +0100}, + Doi = {10.1002/adma.200601872}, + Issn = {1521-4095}, + Journal = {Adv. Mater.}, + Keywords = {Charge transfer, Dye sensitization, Ruthenium complexes, Solar cells, Titania}, + Number = {8}, + Pages = {1091--1095}, + Publisher = {WILEY-VCH Verlag}, + Title = {Highly Efficient Solid-State Dye-Sensitized TiO2 Solar Cells Using Donor-Antenna Dyes Capable of Multistep Charge-Transfer Cascades}, + Url = {http://dx.doi.org/10.1002/adma.200601872}, + Volume = {19}, + Year = {2007}, + Bdsk-Url-1 = {http://dx.doi.org/10.1002/adma.200601872}} + +@article{Dua12, + Abstract = { In solid-state dye-sensitized solar cells (ssDSCs), the poor pore filling of the mesoporous semiconductor and the short diffusion length of charge carriers in the hole-transport material (HTM) have limited the mesoscopic titania layer to a thickness of 2--3 μm. To increase the amount of light harvested by ssDSCs, organic dyes with high molar extinction coefficients are of great importance and have been the focus of intensive research. Here we investigate ssDSCs using an organic D--Ï€--A dye, coded Y123, and 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene as a hole-transport material, exhibiting 934 mV open-circuit potential and 6.9% efficiency at standard solar conditions (AM1.5G, 100 mW cm--2), which is a significant improvement compared to the analogue dyes C218, C220, and JK2 (Voc values of 795, 781, and 914 mV, respectively). An upward shift in the conduction band edge was observed from photovoltage transient decay and impedance spectroscopy measurements for devices sensitized with Y123 and JK2 dyes compared to the device using C220 as sensitizer, in agreement with the high photovoltage response of the corresponding ssDSCs. This work highlights the importance of the interaction between the HTM and the dye-sensitized TiO2 surface for the design of ssDSCs. }, + Author = {Dualeh, Amalie and De Angelis, Filippo and Fantacci, Simona and Moehl, Thomas and Yi, Chenyi and Kessler, Florian and Baranoff, Etienne and Nazeeruddin, Mohammad K. and Gr{\"a}tzel, Michael}, + Date-Added = {2012-03-21 09:30:42 +0100}, + Date-Modified = {2012-03-21 09:30:54 +0100}, + Doi = {10.1021/jp209691e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp209691e}, + Journal = {J. Phys. Chem. C}, + Number = {1}, + Pages = {1572-1578}, + Title = {Influence of Donor Groups of Organic D--Ï€--A Dyes on Open-Circuit Voltage in Solid-State Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Volume = {116}, + Year = {2012}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp209691e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp209691e}} + +@article{Kaj12, + Author = {Shingo Kajiyama and Yu Uemura and Hidetoshi Miura and Kohjiro Hara and Nagatoshi Koumura}, + Date-Added = {2012-03-21 09:29:00 +0100}, + Date-Modified = {2012-03-21 09:29:11 +0100}, + Doi = {10.1016/j.dyepig.2011.08.016}, + Issn = {0143-7208}, + Journal = {Dyes Pigm.}, + Keywords = {Adsorption amount of dye}, + Number = {3}, + Pages = {1250 - 1256}, + Title = {Organic dyes with oligo-n-hexylthiophene for dye-sensitized solar cells: Relation between chemical structure of donor and photovoltaic performance}, + Url = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Volume = {92}, + Year = {2012}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0143720811002464}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.dyepig.2011.08.016}} + +@article{Yen11, + Author = {Yen, Yung-Sheng and Chen, Wei-Ting and Hsu, Chih-Yu and Chou, Hsien-Hsin and Lin, Jiann T. and Yeh, Ming-Chang P.}, + Date-Added = {2012-03-21 09:23:21 +0100}, + Date-Modified = {2012-03-21 09:23:32 +0100}, + Doi = {10.1021/ol202014x}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ol202014x}, + Journal = {Org. Lett.}, + Number = {18}, + Pages = {4930-4933}, + Title = {Arylamine-Based Dyes for p-Type Dye-Sensitized Solar Cells}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ol202014x}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ol202014x}} + +@article{Ji11, + Abstract = {Three organic donor-acceptor dyes with different bridging ligands are reported for p-type NiO dye-sensitized solar cells (DSCs). The 3{,}4-ethoxythiophene linker outperforms thiophene and phenyl groups giving the best solar cell performance with Jsc = 1.74 mA cm-2{,} Voc = 90 mV{,} FF = 0.38{,} and an efficiency of 0.060%.}, + Author = {Ji, Zhiqiang and Natu, Gayatri and Huang, Zhongjie and Wu, Yiying}, + Date-Added = {2012-03-21 09:21:56 +0100}, + Date-Modified = {2012-03-21 09:22:01 +0100}, + Doi = {10.1039/C1EE01527C}, + Issue = {8}, + Journal = {Energy Environ. Sci.}, + Pages = {2818-2821}, + Publisher = {The Royal Society of Chemistry}, + Title = {Linker effect in organic donor-acceptor dyes for p-type NiO dye sensitized solar cells}, + Url = {http://dx.doi.org/10.1039/C1EE01527C}, + Volume = {4}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1EE01527C}} + +@article{Num11, + Abstract = {Novel donor-[small pi]-spacer-acceptor type organic dyes bearing various electron-withdrawing groups on their acceptor part were synthesized by Knoevenagel condensation with acetic acid silyl ester derivatives. Dye-sensitized solar cells with the new dyes present solar light-to-electricity conversion efficiency of 2.51-4.05%.}, + Author = {Numata, Youhei and Ashraful, Islam and Shirai, Yasuhiro and Han, Liyuan}, + Date-Added = {2012-03-21 09:20:45 +0100}, + Date-Modified = {2012-03-21 09:20:49 +0100}, + Doi = {10.1039/C1CC11130B}, + Issue = {21}, + Journal = {Chem. Commun.}, + Pages = {6159-6161}, + Publisher = {The Royal Society of Chemistry}, + Title = {Preparation of donor-acceptor type organic dyes bearing various electron-withdrawing groups for dye-sensitized solar cell application}, + Url = {http://dx.doi.org/10.1039/C1CC11130B}, + Volume = {47}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C1CC11130B}} + +@article{Sri09, + Abstract = { Four anthracene based sensitizers, 3-(anthracene-9-yl)-2-cyanoacrylic acid (M1), 2-cyano-3-(10-methoxyanthracene-9-yl)acrylic acid (M2), 2-(anthracene-9-ylmethylene) malonic acid (M3), and 2-((10-methoxyanthracene-9-yl)methylene)malonic acid (M4) were designed and synthesized to understand the binding modes of anchoring groups ( and ) on the nanocrystalline TiO2(101) surface and on the efficiency of dye-sensitized solar cells (DSSCs). All four sensitizers have been fully characterized using ATR-FTIR, UV--vis, and CV. These sensitizers were tested in DSSCs using 0.05 M I2, 0.5 M 1,2-dimethyl-3-n-propylimidazolium iodide (DMPI), and 0.5 M lithium iodide (LiI) in methoxypropionitrile (MPN) redox electrolyte. The sensitizers having a monocarboxylic acid group, i.e., M1 and M2, have shown marginally higher IPCE and efficiency than M3 and M4 having dicarboxylic acid groups. To have a detailed understanding of this behavior, the adsorption and binding energies to the TiO2 surface of these dyes have been investigated using computational techniques (periodic DFT). The studies show that the cyanoacrylic acid anchoring group has a stronger binding to the TiO2 surface compared to the malonic acid anchoring group. }, + Author = {Srinivas, Kola and Yesudas, K. and Bhanuprakash, K. and , V. Jayathirtha Rao and Giribabu, L.}, + Date-Added = {2012-03-21 09:19:31 +0100}, + Date-Modified = {2012-03-21 09:19:44 +0100}, + Doi = {10.1021/jp907498e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp907498e}, + Journal = {J. Phys. Chem. C}, + Number = {46}, + Pages = {20117-20126}, + Title = {A Combined Experimental and Computational Investigation of Anthracene Based Sensitizers for DSSC: Comparison of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding onto the TiO2 Anatase (101) Surface}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp907498e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp907498e}} + +@article{Che11, + Abstract = {The bidentate 2{,}2[prime or minute]-bithiazole moiety was strategically designed as the bridging unit for the new donor-acceptor dye{,} Alko1. Dye sensitized solar cells (DSSCs) made by Alkol bound with various metal ions have been examined. Upon complexing with ZnI2{,} the Zn(ii)-Alko1 complex on TiO2 achieved both higher molar absorptivity and a red-shifted absorption peak{,} increasing the performance of DSSCs by [similar]23% (cf. metal ion free Alko1).}, + Author = {Chen, Bo-So and Chen, Yi-Ju and Chou, Pi-Tai}, + Date-Added = {2012-03-21 09:17:40 +0100}, + Date-Modified = {2012-03-21 09:17:46 +0100}, + Doi = {10.1039/C0JM04032K}, + Issue = {12}, + Journal = {J. Mater. Chem.}, + Pages = {4090-4094}, + Publisher = {The Royal Society of Chemistry}, + Title = {A new type of donor-acceptor dye bridged by the bidentate moiety; metal ion complexation enhancing DSSC performance}, + Url = {http://dx.doi.org/10.1039/C0JM04032K}, + Volume = {21}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0JM04032K}} + +@article{Ooy11, + Abstract = {A series of benzofuro[2{,}3-c]oxazolo[4{,}5-a]carbazole-type fluorescent dyes OH1{,} OH2{,} OH4{,} OH7{,} and OH17 with carboxyl groups on different positions of a chromophore skeleton are synthesized and applied to dye-sensitized solar cells (DSSCs) as a new class of donor-[small pi]-acceptor (D-[small pi]-A) photosensitizers. In the dye OH1{,} a carboxyl group acts as not only the anchoring group for attachment on TiO2 surface but also the electron acceptor. For OH2{,} OH4{,} and OH7{,} on the other hand{,} a carboxyl group is an anchoring group{,} but the electron acceptor is not a carboxyl group but a cyano group. The dye OH17 has two carboxyl groups{,} which are located at the same positions as those of OH1 and OH7. The absorption and fluorescence spectra and cyclic voltammograms of these fluorescent dyes resemble very well{,} showing a negligible influence of the position of carboxyl group on photophysical and electrochemical properties of these dyes. When these dyes are used in DSSCs{,} however{,} their photovoltaic performances differ considerably. In order to elucidate the difference in the DSSC performance among the five dyes{,} kinetics of the electron injection from the conduction band of TiO2 to dye cation and to I3- ions in solution were studied by employing the transient absorption spectroscopy and the transient photovoltage technique{,} respectively. It is found that the charge recombination rate for OH2 is similar to that of OH1 and is much slower than those of OH4 and OH17{,} consistent with the high short-circuit photocurrent densities for OH1 and OH2. On the basis of the MO calculations (AM1 and INDO/S) and the charge recombination kinetics{,} the differences of the photovoltaic performances among the five dyes are discussed from the viewpoint of configuration of the dyes adsorbed on TiO2 surface{,} and a new molecular design for D-[small pi]-A dye sensitizers based on a control of molecular orientation and arrangement of dye adsorbed on TiO2 surface is proposed.}, + Author = {Ooyama, Yousuke and Shimada, Yoshihito and Inoue, Shogo and Nagano, Tomoya and Fujikawa, Youhei and Komaguchi, Kenji and Imae, Ichiro and Harima, Yutaka}, + Date-Added = {2012-03-21 09:14:59 +0100}, + Date-Modified = {2012-03-21 09:15:15 +0100}, + Doi = {10.1039/C0NJ00585A}, + Issue = {1}, + Journal = {New J. Chem.}, + Pages = {111-118}, + Publisher = {The Royal Society of Chemistry}, + Title = {New molecular design of donor-[small pi]-acceptor dyes for dye-sensitized solar cells: control of molecular orientation and arrangement on TiO2 surface}, + Url = {http://dx.doi.org/10.1039/C0NJ00585A}, + Volume = {35}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0NJ00585A}} + +@article{Mar11, + Author = {Mardirossian, N. and Parkhill, J. A. and Head-Gordon, M.}, + Date-Added = {2012-03-19 09:20:19 +0100}, + Date-Modified = {2018-03-02 03:52:20 +0000}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19325--19337}, + Title = {Benchmark Results for Empirical Post-GGA Functionals: Difficult Exchange Problems and Independent Tests}, + Volume = {13}, + Year = {2011}} + +@article{Vog04, + Author = {Vogler, A. and Kunkely, H.}, + Date-Added = {2012-03-14 09:33:29 +0100}, + Date-Modified = {2012-03-14 09:34:07 +0100}, + Journal = {Coord. Chem. Rev.}, + Number = {3--4}, + Pages = {273--278}, + Title = {Charge transfer excitation of organometallic compounds: Spectroscopy and photochemistry}, + Volume = {248}, + Year = {2004}} + +@article{Lin10, + Author = {Lin, H. C. and Jin, B. Y.}, + Date-Added = {2012-03-14 09:32:31 +0100}, + Date-Modified = {2012-03-14 09:33:02 +0100}, + Journal = {Materials}, + Number = {8}, + Pages = {4214--4251}, + Title = {Charge-Transfer Interactions in Organic Functional Materials}, + Volume = {3}, + Year = {2010}} + +@article{Zha12, + Author = {Zhao, Y. and Liang, W.}, + Date-Added = {2012-03-14 09:31:36 +0100}, + Date-Modified = {2012-03-14 09:32:05 +0100}, + Journal = {Chem. Soc. Rev.}, + Pages = {1075--1087}, + Title = {Charge transfer in organic molecules for solar cells: theoretical perspective}, + Volume = {41}, + Year = {2012}} + +@article{Ard09, + Author = {Ardo, S. and}, + Date-Added = {2012-03-14 09:30:56 +0100}, + Date-Modified = {2012-03-14 09:31:08 +0100}} + +@article{Sha11, + Author = {Shanker, N. and Dilek, O. and Mukherjee, T. and McGee, D. W. and Bane, S. L.}, + Date-Added = {2012-03-08 13:34:43 +0100}, + Date-Modified = {2012-03-08 13:35:57 +0100}, + Journal = {J. Fluores.}, + Number = {6}, + Pages = {2173--2184}, + Title = {Aurones: small molecule visible range fluorescent probes suitable for biomacromolecules}, + Volume = {21}, + Year = {2011}} + +@misc{Lebxx, + Date-Added = {2012-02-23 14:02:03 +0100}, + Date-Modified = {2012-02-23 14:04:41 +0100}, + Note = {http://www.enscp.fr/labos/LECA/Research/site\_msc/index.html}} + +@article{Tur01, + Author = {Turki, M and Daniel, C and Zalis, S and Vlcek, A and van Slageren, J and Stufkens, DJ}, + Date-Added = {2012-02-21 18:01:55 +0100}, + Date-Modified = {2013-11-25 11:25:29 +0000}, + Journal = {J. Am. Chem. Soc.}, + Month = {{NOV 21}}, + Number = {{46}}, + Pages = {{11431--11440}}, + Title = {{UV-visible absorption spectra of {[}Ru(E)(E `)(CO)(2)(iPr-DAB)] (E = E ` = SnPh3 or Cl; E = SnPh3 or Cl, E ` = CH3; iPr-DAB = N,N `-di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT calculations}}, + Volume = {{123}}, + Year = {{2001}}} + +@article{Gen11, + Author = {Gennari, Marcello and Orio, Maylis and P{\'e}caut, Jacques and Bothe, Eberhard and Neese, Frank and Collomb, Marie-No{\"e}lle and Duboc, Carole}, + Date-Added = {2012-02-21 17:55:22 +0100}, + Date-Modified = {2012-02-21 17:55:22 +0100}, + Doi = {10.1021/ic200063d}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ic200063d}, + Journal = {Inorg. Chem.}, + Number = {8}, + Pages = {3707-3716}, + Title = {Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study}, + Url = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Volume = {50}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ic200063d}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/ic200063d}} + +@article{Kum11, + Author = {Kumar, P. B. and Nikhil, G.}, + Date-Added = {2012-02-21 17:46:14 +0100}, + Date-Modified = {2012-02-21 17:57:29 +0100}, + Journal = {J. Lumin.}, + Number = {9}, + Pages = {1918--1926}, + Title = {TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction}, + Volume = {131}, + Year = {2011}} + +@article{Kim11, + Author = {Kim, Hyeong-Mook and Park, Jaeheung and Lee, Young Tak and Lim, Manho and Chung, Young Keun and Kang, Youn K.}, + Date-Added = {2012-02-21 17:39:26 +0100}, + Date-Modified = {2012-02-21 17:40:24 +0100}, + Doi = {10.1021/jp207122e}, + Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp207122e}, + Journal = {J. Phys. Chem. C}, + Number = {45}, + Pages = {22557--22562}, + Title = {Probing Ground-to-CT State Electronic Coupling for the System with No Apparent Charge Transfer Absorption Intensity by Ultrafast Visible-Pump/Mid-IR-Probe Spectroscopy}, + Url = {http://pubs.acs.org/doi/abs/10.1021/jp207122e}, + Volume = {115}, + Year = {2011}, + Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp207122e}, + Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp207122e}} + +@article{Pol08, + Author = {Politzer, P. and Murray, J. S. and Concha, M. C.}, + Date-Added = {2012-02-21 17:01:20 +0100}, + Date-Modified = {2012-02-21 17:01:20 +0100}, + Journal = {J. Mol. Model.}, + Number = {8}, + Pages = {659--665}, + Title = {Sigma-hole bonding between like atoms; a fallacy of atomic charges}, + Volume = {14}, + Year = {2008}} + +@article{Auf04, + Author = {Auffinger, P. and Hays, F. A. and Westhof, E. and Ho, P. S.}, + Date-Added = {2012-02-21 16:58:51 +0100}, + Date-Modified = {2012-02-21 16:59:52 +0100}, + Journal = {Proc. Natl. Acad. Sci. USA}, + Number = {48}, + Pages = {16789--16794}, + Title = {Halogen Bonds in Biological Molecules}, + Volume = {101}, + Year = {2004}} + +@article{Tab10, + Author = {Tabatchnik, A. and Blot, V. and Pipelier, M. and Dubreuil, D. and Renault, E. and Le Questel, J. Y.}, + Date-Added = {2012-02-07 13:48:47 +0100}, + Date-Modified = {2012-02-07 13:49:43 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {6413--6422}, + Volume = {114}, + Year = {2010}} + +@book{Bad94, + Address = {Oxford}, + Author = {Bader, R. F. W.}, + Date-Added = {2012-02-07 13:46:13 +0100}, + Date-Modified = {2012-02-07 13:46:45 +0100}, + Publisher = {Clarendon}, + Title = {Atoms in Molecules: A Quantum Theory}, + Year = {1994}} + +@article{Pre09d, + Author = {Prezhdo, O. V. and Duncan, W. R. and Prezhdo, V. V.}, + Date-Added = {2012-01-22 16:35:31 +0100}, + Date-Modified = {2012-01-22 16:36:44 +0100}, + Journal = {Prog. Surf. Sc.}, + Number = {1--2}, + Pages = {30--68}, + Title = {Photoinduced electron dynamics at the chromophore--semiconductor interface: A time-domain ab initio perspective}, + Volume = {84}, + Year = {2009}} + +@article{Kil07, + Author = {Kilina, S. V. and Tretiak, S.}, + Date-Added = {2012-01-22 16:32:54 +0100}, + Date-Modified = {2012-01-22 16:38:06 +0100}, + Journal = {Adv. Func. Mater.}, + Pages = {3405--3420}, + Title = {Excitonic and vibrational properties of single-walled semi- conducting carbon nanotubes}, + Volume = {17}, + Year = {2007}} + +@article{Kil11, + Author = {Kilina, S. V. and Kilin, D. S. and Prezhdo, V. V. and Prezhdo, O. V.}, + Date-Added = {2012-01-22 16:26:51 +0100}, + Date-Modified = {2012-01-22 16:28:13 +0100}, + Journal = {J. Phys. Chem. C}, + Number = {44}, + Pages = {21641--21651}, + Title = {Theoretical Study of Electron--Phonon Relaxation in PbSe and CdSe Quantum Dots: Evidence for Phonon Memory}, + Volume = {115}, + Year = {2011}} + +@article{Bad91, + Author = {Bader, R. F. W.}, + Date-Added = {2012-01-17 10:01:44 +0100}, + Date-Modified = {2012-01-17 10:05:56 +0100}, + Journal = {Chem. Rev.}, + Number = {5}, + Pages = {893--928}, + Title = {A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS}, + Volume = {91}, + Year = {1991}} + +@article{Hir77, + Author = {Hirshfeld, F. L.}, + Date-Added = {2012-01-17 09:59:13 +0100}, + Date-Modified = {2012-01-17 09:59:40 +0100}, + Journal = {Theor. Chem. Acc.}, + Pages = {129--138}, + Title = {Bonded-atom fragments for describing molecular charge densities}, + Volume = {44}, + Year = {1977}} + +@article{Hen06, + Author = {Henkelman, G. and Arnaldsson, A. and Jonsson, H.}, + Date-Added = {2012-01-17 09:48:57 +0100}, + Date-Modified = {2012-01-17 09:50:17 +0100}, + Journal = {Comput. Mater. Sci.}, + Note = {http://theory.cm.utexas.edu/bader/}, + Pages = {254--360}, + Title = {A fast and robust algorithm for Bader decomposition of charge density}, + Volume = {36}, + Year = {2006}} + +@article{Leb10c, + Author = {Le Bahers, T. and Labat, F. and Pauport\'e, T. and Ciofini, I.}, + Date-Added = {2012-01-16 16:34:43 +0100}, + Date-Modified = {2012-01-16 16:35:21 +0100}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14710--14719}, + Title = {Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study}, + Volume = {12}, + Year = {2010}} + +@article{cccc, + Date-Added = {2012-01-16 16:11:46 +0100}, + Date-Modified = {2012-01-16 16:25:05 +0100}} + +@article{Naz05, + Author = {Nazeeruddin, M.K. and De Angelis, F. and Fantacci, S. and Selloni, A. and Viscardi, G. and Liska, P. and Ito, S. and Bessho, T. and Gr\"atzel, M.}, + Date-Added = {2012-01-16 15:20:33 +0100}, + Date-Modified = {2012-01-16 15:21:58 +0100}, + Journal = {J. Am. Chem. Soc.}, + Number = {48}, + Pages = {16835--16847}, + Title = {Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers}, + Volume = {127}, + Year = {2005}} + +@article{Odo10, + Author = {Odobel, F. and Le Pleux, L. and Pellegrin, Y. and Blart, E.}, + Date-Added = {2012-01-16 15:14:58 +0100}, + Date-Modified = {2016-01-14 18:58:16 +0000}, + Journal = {Acc. Chem. Res.}, + Pages = {1063--1071}, + Title = {New Photovoltaic Devices Based on the Sensitization of p-type Semiconductors: Challenges and Opportunities}, + Volume = {43}, + Year = {2010}} + +@article{Ahn08, + Author = {Ahn, Tae Kyu and Avenson, Thomas J. and Ballottari, Matteo and Cheng, Yuan-Chung and Niyogi, Krishna K. and Bassi, Roberto and Fleming, Graham R.}, + Date-Added = {2012-01-16 15:14:05 +0100}, + Date-Modified = {2012-01-16 15:14:20 +0100}, + Journal = {Science}, + Number = {5877}, + Pages = {794--797}, + Title = {Architecture of a charge-transfer state regulating light harvesting in a plant antenna protein}, + Volume = {320}, + Year = {2008}} + +@article{Zhu09, + Author = {Zhu, X. -Y. and Yang, Q. and Muntwiler, M.}, + Date-Added = {2012-01-16 15:13:27 +0100}, + Date-Modified = {2012-01-16 15:13:39 +0100}, + Journal = ACR, + Number = {11}, + Pages = {1779--1787}, + Title = {Charge-Transfer Excitons at Organic Semiconductor Surfaces and Interfaces}, + Volume = {42}, + Year = {2009}} + +@article{Ard08, + Abstract = {{A critical review of light-driven interfacial charge-transfer reactions + of transition-metal compounds anchored to mesoporous, nanocrystalline + TiO(2) (anatase) thin films is described. The review highlights + molecular insights into metal-to-ligand charge transfer (MLCT) excited + states, mechanisms of interfacial charge separation, inter- and + intra-molecular electron transfer, and interfacial charge-recombination + processes that have been garnered through various spectroscopic and + electrochemical techniques. The relevance of these processes to + optimization of solar-energy-conversion efficiencies is discussed (483 + references).}}, + Author = {Ardo, Shane and Meyer, Gerald J.}, + Date-Added = {2012-01-16 15:12:10 +0100}, + Date-Modified = {2012-03-14 09:35:10 +0100}, + Journal = {Chem. Soc. Rev.}, + Number = {1}, + Pages = {115--164}, + Title = {Photodriven heterogeneous charge transfer with transition-metal compounds anchored to TiO(2) semiconductor surfaces}, + Volume = {38}, + Year = {2009}} + +@article{Ehl09, + Author = {Ehli, Christian and Oelsner, Christian and Guldi, Dirk M. and Mateo-Alonso, Aurelio and Prato, Maurizio and Schmidt, Cordula and Backes, Claudia and Hauke, Frank and Hirsch, Andreas}, + Date-Added = {2012-01-16 15:11:40 +0100}, + Date-Modified = {2012-01-16 15:11:55 +0100}, + Journal = {Nat. Chem.}, + Number = {3}, + Pages = {243--249}, + Title = {Manipulating single-wall carbon nanotubes by chemical doping and charge transfer with perylene dyes}, + Volume = {1}, + Year = {2009}} + +@article{Van08b, + Author = {Vandewal, Koen and Gadisa, Abay and Oosterbaan, Wibren D. and Bertho, Sabine and Banishoeib, Fateme and Van Severen, Ineke and Lutsen, Laurence and Cleij, Thomas J. and Vanderzande, Dirk and Manca, Jean V.}, + Date-Added = {2012-01-16 15:10:40 +0100}, + Date-Modified = {2012-01-16 15:11:18 +0100}, + Journal = {Adv. Func. Mater.}, + Number = {14}, + Pages = {2064--2070}, + Title = {The relation between open-circuit voltage and the onset of photocurrent generation by charge-transfer absorption in polymer: Fullerene bulk heterojunction solar cells}, + Volume = {18}, + Year = {2008}} + +@article{Vel08, + Author = {Veldman, Dirk and Ipek, Oezlem and Meskers, Stefan C. J. and Sweelssen, Joergen and Koetse, Marc M. and Veenstra, Sjoerd C. and Kroon, Jan M. and van Bavel, Svetlana S. and Loos, Joachim and Janssen, Rene A. J.}, + Date-Added = {2012-01-16 15:07:32 +0100}, + Date-Modified = {2012-01-16 15:13:06 +0100}, + Journal = JACS, + Number = {24}, + Pages = {7721--7735}, + Title = {Compositional and electric field dependence of the dissociation of charge transfer excitons in alternating polyfluorene copolymer/fullerene blends}, + Volume = {130}, + Year = {2008}} + +@article{Bad04, + Author = {Bader, R. F. W. and Matta, C. F.}, + Date-Added = {2012-01-16 14:28:50 +0100}, + Date-Modified = {2012-01-16 14:29:27 +0100}, + Journal = {J. Phys. Chem. A}, + Number = {40}, + Pages = {8385--8394}, + Title = {Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges}, + Volume = {108}, + Year = {2004}} + +@article{Lar07, + Author = {Larin, A. V. and Mortier, W. J. and Vercauteren, D. P.}, + Date-Added = {2012-01-16 14:25:18 +0100}, + Date-Modified = {2012-01-16 14:26:55 +0100}, + Journal = {J. Comput. Chem.}, + Number = {10}, + Pages = {1695--1703}, + Title = {Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods}, + Volume = {28}, + Year = {2007}} + +@article{Mil10, + Author = {Milani, A. and Castiglioni, C.}, + Date-Added = {2012-01-16 14:21:05 +0100}, + Date-Modified = {2012-01-16 14:21:38 +0100}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Number = {1-3}, + Pages = {158--164}, + Title = {Atomic charges from atomic polar tensors: A comparison of methods}, + Volume = {955}, + Year = {2010}} + +@article{Wib93, + Author = {Wiberg, K. B. and Rablen, P. R.}, + Date-Added = {2012-01-16 14:16:07 +0100}, + Date-Modified = {2012-01-16 14:16:49 +0100}, + Journal = jcc, + Number = {12}, + Pages = {1504--1518}, + Title = {COMPARISON OF ATOMIC CHARGES DERIVED VIA DIFFERENT PROCEDURES}, + Volume = 14, + Year = 1993} + +@article{Mei94, + Author = {Meister, J. and Schwarz, H. E.}, + Date-Added = {2012-01-16 14:08:15 +0100}, + Date-Modified = {2012-01-16 14:08:54 +0100}, + Journal = {J. Phys. Chem. A}, + Pages = {8245--8252}, + Title = {Principal Components of Ionicity}, + Volume = {98}, + Year = {1994}} + +@article{Gry10, + Author = {Gryko, D. T. and Piechowska, J. and Galzeowski}, + Date-Added = {2011-12-07 09:09:29 +0100}, + Date-Modified = {2011-12-07 09:10:53 +0100}, + Journal = {J. Org. Chem.}, + Pages = {1297--1300}, + Title = {Strongly emitting fluorophores based on 1-azaperylene scaffold}, + Volume = {75}, + Year = {2010}} + +@article{Kum96, + Author = {Kumar Dutta, A. and Kamada, K. and Ohta, K.}, + Date-Added = {2011-12-07 09:04:58 +0100}, + Date-Modified = {2011-12-07 09:05:36 +0100}, + Title = {Spectroscopic studies of nile red in organic solvents and polymers}} + +@article{Tia10, + Author = {Tian, H.}, + Date-Added = {2011-11-24 15:42:48 +0100}, + Date-Modified = {2011-11-24 15:43:33 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {4710--4712}, + Title = {Data Processing on a Unimolecular Platform}, + Volume = {49}, + Year = {2010}} + +@article{Dut96, + Author = {Dutta, A. K. and Kamada, K. and Ohta, K.}, + Date-Added = {2011-11-09 10:49:14 +0100}, + Date-Modified = {2011-11-09 10:49:14 +0100}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {57--64}, + Title = {Spectroscopic studies of nile red in organic solvents and polymers}, + Volume = {93}, + Year = {1996}} + +@article{Abd09, + Author = {Abdel-Halim, S. T. and Awad, M. K.}, + Date-Added = {2011-11-09 10:35:39 +0100}, + Date-Modified = {2011-11-09 10:36:53 +0100}, + Journal = {J. Mol. Struct.}, + Pages = {332--341}, + Title = {Solvatochromism, molecular and electronic structures of trans and cis isomers of a typical styril pyridinium cyanine dyes}, + Volume = {920}, + Year = {2009}} + +@article{Bar06, + Author = {Barbarella, G. and Zambianchi, M. and Ventola, A. and Fabiano, E. and Della Sala, F. and Gigli, G. and Anni, M. and Bolognesi, A. and Polito, L. and Naldi, M. and Capobianco, M.}, + Date-Added = {2011-11-09 08:49:19 +0100}, + Date-Modified = {2011-11-09 08:51:11 +0100}, + Journal = {Biooconjugate Chem.}, + Pages = {58--67}, + Title = {Bright Oligothiophene N-succinimidyl esters for Efficient Fluorescent Labeling of Proteins and Oligonucleotides}, + Volume = {17}, + Year = {2006}} + +@article{Sei04, + Author = {Seixas de Melo, J. and Moura, A.P. and Melo, M. J.}, + Date-Added = {2011-11-09 08:40:03 +0100}, + Date-Modified = {2012-04-25 13:29:36 +0200}, + Journal = JPCA, + Pages = {6975--6981}, + Title = {Photophysical and Spectroscopic Studies of Indigo Derivatives in Their Keto and Leuco Forms}, + Volume = 108, + Year = 2004} + +@article{Bec05b, + Author = {Beck, M. E.}, + Date-Added = {2011-11-05 19:27:46 +0100}, + Date-Modified = {2011-11-05 19:28:37 +0100}, + Journal = {Int. J. Quantum Chem.}, + Number = {6}, + Pages = {683--689}, + Title = {Estimation of physiologically perceived color from TDDFT-derived excitation spectra}, + Volume = {101}, + Year = {2005}} + +@article{Wal10, + Author = {Walkup, L. L. and Weerasinghe, K. C. and Tao, M. L. and Zhou, X. Q. and Zhang, M. H. and Liu, D. Z. and Wang, L. C.}, + Date-Added = {2011-11-02 16:04:46 +0100}, + Date-Modified = {2011-11-02 16:05:55 +0100}, + Journal = {J. Phys. Chem. C}, + Number = {45}, + Pages = {19521--19528}, + Title = {Importance of Dynamics in Electron Excitation and Transfer of Organic Dyes}, + Volume = {114}, + Year = {2010}} + +@article{Pu06f, + Author = {Pu, S. and Tang, H. and Chen, B. and Xu, J. and Huang, W.}, + Date-Added = {2011-10-20 15:03:45 +0200}, + Date-Modified = {2011-10-20 15:04:34 +0200}, + Journal = {Materials Lett.}, + Pages = {3553--3557}, + Title = {Photochromic diarylethene for two-photon 3D optical storage}, + Volume = {60}, + Year = {2006}} + +@article{Gom04b, + Author = {Gomez, M. L. and Previtali, C. M. and Montejano, H. A.}, + Date-Added = {2011-10-20 11:24:44 +0200}, + Date-Modified = {2011-10-20 11:25:25 +0200}, + Journal = {SpectroChim. Acta A}, + Pages = {2433--2439}, + Title = {Photophysical properties of safranine O in protic solvents}, + Volume = {60}, + Year = {2004}} + +@article{Vel01, + Author = {van Veldhoven, E. and Zhang, H. and Glasbeek, M.}, + Date-Added = {2011-10-19 10:43:16 +0200}, + Date-Modified = {2011-10-19 10:45:01 +0200}, + Journal = {J. Phys. Chem. A}, + Pages = {1687--1692}, + Title = {Femtosectond Fluorescence Anistotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminium(III) Tris(8-hydoxyquinoline)}, + Volume = {105}, + Year = {2001}} + +@article{War11, + Author = {Warnan, J. and Favereau, L. and Pellegrin, Y. and Blart, E. and Jacquemin, D. and Odobel, F.}, + Date-Added = {2011-10-17 19:29:05 +0200}, + Date-Modified = {2012-01-16 16:12:25 +0100}, + Journal = {J. Photochem. Photobiol. A: Chem.}, + Pages = {9--15}, + Title = {A compact diketopyrrolopyrrole dye as efficient sensitizer in titanium dioxide dye-sensitized solar cells}, + Volume = {226}, + Year = {2011}} + +@article{Leg10b, + Author = {Legouin, B. and Gayral, M. and Uriac, P. and Tomasi, S. and van de Weghe, P.}, + Date-Added = {2011-10-16 10:52:27 +0200}, + Date-Modified = {2011-10-16 10:53:59 +0200}, + Journal = {Tetrahedron: Asym.}, + Pages = {1307--1310}, + Title = {Recognition of enantiomers with chiral molecular tweezers derived from (+)- or (ô°€)-usnic acid}, + Volume = {21}, + Year = {2010}} + +@article{Ama09, + Author = {Amaya, T. and Nakata, T. and Hirao, T.}, + Date-Added = {2011-10-15 12:27:58 +0200}, + Date-Modified = {2011-10-15 12:27:58 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {10810-10811}, + Title = {Synthesis of Highly Strained pi-Bowls from Sumanene}, + Volume = {131}, + Year = {2009}} + +@article{Tsu10b, + Author = {Tsuruoka, R. and Higashibayashi, S. and Ishikawa, T. and Toyota, S. and Sakurai, H.}, + Date-Added = {2011-10-15 12:27:43 +0200}, + Date-Modified = {2011-10-15 12:28:26 +0200}, + Journal = {Chem. Lett.}, + Pages = {646-647}, + Title = {Optical Resolution of Chiral Buckybowls by Chiral HPLC}, + Volume = {39}, + Year = {2010}} + +@article{Hig08, + Author = {Higashibayashi, S. and Sakurai, H.}, + Date-Added = {2011-10-15 12:27:26 +0200}, + Date-Modified = {2011-10-15 12:35:58 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {8592--8593}, + Volume = {130}, + Year = {2008}} + +@article{Ama07, + Author = {Amaya, T. and Mori, K. and Wu H. L. and Ishida, S. and Nakamura, J. I. and Murata, K. and Hirao, T.}, + Date-Added = {2011-10-15 12:26:44 +0200}, + Date-Modified = {2011-10-15 12:26:44 +0200}, + Journal = {Chem. Commun.}, + Pages = {1902--1904}, + Title = {Synthesis and Characterization of pi-Extended Bowl-Shaped pi-Conjugated Molecules}, + Year = {2007}} + +@article{Sak03, + Author = {Sakurai, H. and Daiko, T. and Hirao, T.}, + Date-Added = {2011-10-15 12:26:38 +0200}, + Date-Modified = {2011-10-15 12:37:38 +0200}, + Journal = {Science}, + Pages = {1878--1878}, + Title = {A synthesis of Sumanene, a Fullerene Fragment}, + Volume = {301}, + Year = {2003}} + +@article{Bar66, + Author = {Barth, W. E. and Lawton, R. G.}, + Date-Added = {2011-10-15 12:26:32 +0200}, + Date-Modified = {2011-10-15 12:38:31 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {380---381}, + Volume = {88}, + Year = {1966}} + +@article{Bur09, + Author = {Burghard, M. and Klauk, H. and Kern, K.}, + Date-Added = {2011-10-15 12:26:23 +0200}, + Date-Modified = {2011-10-15 12:39:09 +0200}, + Journal = {Adv. Mater.}, + Pages = {2586--2600}, + Volume = {21}, + Year = {2009}} + +@article{Woa09, + Author = {Woan, K. and Pyrgiotakis, G. and Sigmund, W.}, + Date-Added = {2011-10-15 12:26:16 +0200}, + Date-Modified = {2011-10-15 12:40:32 +0200}, + Journal = {Adv. Mater.}, + Pages = {2233---2239}, + Volume = {21}, + Year = {2009}} + +@article{Cao09, + Author = {Cao, Q. and Rogers, J. A.}, + Date-Added = {2011-10-15 12:26:10 +0200}, + Date-Modified = {2011-10-15 12:40:09 +0200}, + Journal = {Adv. Mater.}, + Pages = {29--53}, + Volume = {21}, + Year = {2009}} + +@book{Aka10, + Author = {Akasaka, T. and Wudl, F. and Nagase, S.}, + Date-Added = {2011-10-15 12:26:01 +0200}, + Date-Modified = {2011-10-15 12:26:01 +0200}, + Publisher = {Wiley}, + Title = {Chemistry of Nanocarbons}, + Year = {2010}, + Bdsk-File-1 = {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}} + +@book{Gul10, + Author = {Guldi, D. M. and Martin, N.}, + Date-Added = {2011-10-15 12:25:53 +0200}, + Date-Modified = {2011-10-15 12:25:53 +0200}, + Publisher = {Wiley-VCH, Weinheim}, + Title = {Carbon Nanotubes and Related Structures: Synthesis, Characterization, Functionalization, and Applications}, + Year = {2010}} + +@book{His05, + Author = {Hirsch, A. and Brettreich, M.}, + Date-Added = {2011-10-15 12:25:43 +0200}, + Date-Modified = {2011-10-15 12:25:43 +0200}, + Publisher = {Wiley-VCH, Weinheim}, + Title = {Fullerenes: Chemistry and Reactions}, + Year = {2005}} + +@article{Geo11, + Author = {Georgiev, N. I. and Sakr, A. R. and Bojinov, V. B.}, + Date-Added = {2011-10-13 15:28:07 +0200}, + Date-Modified = {2011-10-13 15:28:57 +0200}, + Journal = {Dyes Pigm.}, + Pages = {332--339}, + Title = {Design and synthesis of novel fluorescence sensing perylene diimides based on photoinduced electron transfer}, + Volume = {91}, + Year = {2011}} + +@article{Whe11, + Author = {Wheeler, S. E.}, + Date-Added = {2011-10-12 09:47:56 +0200}, + Date-Modified = {2011-10-12 09:49:16 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {10262--10274}, + Title = {Local Nature of Substituent Effects in Stacking Interactions}, + Volume = {133}, + Year = {2011}} + +@article{Whe09, + Author = {Wheeler, S. E. and Houk, K. N.}, + Date-Added = {2011-10-12 09:46:05 +0200}, + Date-Modified = {2011-10-12 09:47:48 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2301--2312}, + Title = {Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes}, + Volume = {5}, + Year = {2009}} + +@article{Rin09, + Author = {Ringer, A. L. and Sherrill, C. D.}, + Date-Added = {2011-10-12 09:44:32 +0200}, + Date-Modified = {2011-10-12 09:45:49 +0200}, + Journal = {J. Am. Chem. Soc.}, + Number = {13}, + Pages = {4574--4575}, + Title = {Substituent Effects in Sandwich Configurations of Multiply Substituted Benzene Dimers Are Not Solely Governed By Electrostatic Control}, + Volume = {131}, + Year = {2009}} + +@article{Coc07, + Author = {Cockroft, S. L. and Perkins, G. and Zonta, C. and Adams, H. and Spey, S. E. and Low, C. M. R. and Vinter, J. G. and Lawson, K. R. and Urch, C. J. and Hunter, C. A.}, + Date-Added = {2011-10-12 09:42:48 +0200}, + Date-Modified = {2012-12-13 16:28:04 +0000}, + Journal = {Org. Biomol. Chem.}, + Pages = {1062--1080}, + Title = {Substituent effects on aromatic stacking interactions}, + Volume = {5}, + Year = {2007}} + +@article{Bra08, + Author = {Branchi, B. and Balzani, V. and Ceroni, P. and Campana Kuchenbrandt, M. and Klarner, F. G. and Blaser, D. and Boese, R.}, + Date-Added = {2011-10-11 20:01:14 +0200}, + Date-Modified = {2011-10-11 20:02:23 +0200}, + Journal = {J. Org. Chem.}, + Pages = {5839--5851}, + Volume = {73}, + Year = {2008}} + +@article{Leb11b, + Author = {Leblond, J. and Petitjean, A.}, + Date-Added = {2011-10-11 19:59:12 +0200}, + Date-Modified = {2016-10-08 17:31:39 +0000}, + Journal = {ChemPhysChem}, + Pages = {1043--1051}, + Volume = {12}, + Year = {2011}} + +@article{Har11, + Author = {Hardouin-Lerouge, M. and Hudhomme, P. and Salle, M.}, + Date-Added = {2011-10-11 19:58:37 +0200}, + Date-Modified = {2011-10-11 19:59:10 +0200}, + Journal = {Chem. Soc. Rev.}, + Pages = {30--43}, + Volume = {40}, + Year = {2011}} + +@article{Che78, + Author = {Chen, C. W. and Whitlock, H. W.}, + Date-Added = {2011-10-11 19:54:17 +0200}, + Date-Modified = {2011-10-11 19:54:53 +0200}, + Journal = {J. Am. Chem. Soc.}, + Pages = {4921--4922}, + Volume = {100}, + Year = {1978}} + +@article{Gri10b, + Author = {Grimme, S. and Ehrlich, S. and Goerigk, L.}, + Date-Added = {2011-10-04 17:35:39 +0200}, + Date-Modified = {2011-10-04 17:36:42 +0200}, + Journal = {J. Comput. Chem.}, + Number = {7}, + Pages = {1456--1465}, + Title = {Effect of the damping function in dispersion corrected density functional theory}, + Volume = {32}, + Year = {2011}} + +@article{Sch07b, + Author = {Schuchardt, K.L. and Didier, B.T. and Elsethagen, T. and Sun, L. and Gurumoorthi, V. and Chase, J. and Li, J. and Windus, T.L.}, + Date-Added = {2011-10-04 13:58:02 +0200}, + Date-Modified = {2011-10-04 13:58:55 +0200}, + Journal = {J. Chem. Inf. Model.}, + Number = {3}, + Pages = {1045--1052}, + Title = {Basis Set Exchange: A Community Database for Computational Sciences}, + Volume = {47}, + Year = {2007}} + +@article{Leg10, + Author = {Legouin, B. and Gayral, M. and Uriac, P. and Cupif, F. and Levoin, N. and Toupet, L. and van de Weghe, P.}, + Date-Added = {2011-10-03 13:51:58 +0200}, + Date-Modified = {2011-10-03 13:53:05 +0200}, + Journal = {Eur. J. Org. 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Quantum Opt.}, + Keywords = {NIR, Two-photon}, + Owner = {bleguenn}, + Pages = {245-258}, + Timestamp = {2011.03.21}, + Title = {TWO-PHOTON ABSORPTION AROUND TELECOMMUNICATION WAVELENGTHS}, + Volume = {38}, + Year = {2008}} + +@article{Bur99, + Author = {Burghart, A. and Kim, H. J. and Welch, M. B. and Thoresen, L. H. and Reibenspies, J. and Burgess, K. and Bergstrom, F. and Johansson, L. B. A.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:25:42 +0200}, + Journal = {J. Org. Chem.}, + Owner = {bleguenn}, + Pages = {7813-7819}, + Timestamp = {2011.03.22}, + Title = {3,5-Diaryl-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) Dyes:  Synthesis, Spectroscopic, Electrochemical, and Structural Properties}, + Volume = {64}, + Year = {1999}} + +@article{Che00, + Author = {Chen, J. and Burghart, A. and Derecskei-Kovacs, A. and Burgess, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:21:03 +0100}, + Journal = {J. Org. 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Lett.}, + Owner = {bleguenn}, + Pages = {5386-5389}, + Timestamp = {2011.03.21}, + Title = {Azide Conjugatable and pH Responsive Near-Infrared Fluorescent Imaging Probes}, + Volume = {11}, + Year = {2009}} + +@article{Pal09, + Author = {Palma, A. and Tasior, M. and Frimannsson, D. O. and Vu, T. T. and M{\'e}allet-Renault, R. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2015-10-29 16:59:06 +0000}, + Journal = {Org. Lett.}, + Owner = {bleguenn}, + Pages = {3638-3641}, + Timestamp = {2011.03.21}, + Title = {New On-Bead Near-Infrared Fluorophores and Fluorescent Sensor Constructs}, + Volume = {11}, + Year = {2009}} + +@article{Qia10, + Author = {Qian, G. and Wang, Z. Y.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:15:09 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/qian_2010a.pdf:PDF}, + Journal = {Chem. Asian J.}, + Keywords = {NIR, Optical properties, Chromophore, Absorption spectra, Luminescence}, + Owner = {bleguenn}, + Pages = {1006-1029}, + Timestamp = {2011.03.18}, + Title = {Near-Infrared Organic Compounds and Emerging Applications}, + Volume = {5}, + Year = {2010}} + +@article{Rur01, + Author = {Rurack, K. and Kollmannsberger, M. and Daub, J.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:24 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {385-387}, + Timestamp = {2011.03.22}, + Volume = {40}, + Year = {2001}} + +@article{She04, + Author = {Shen, Z. and Rohr, H. and Rurack, K. and Uno, H. and Spieles, M. and Schulz, B. and Reck, G. and Ono, N.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:20:29 +0100}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {4853-4871}, + Timestamp = {2011.03.22}, + Volume = {10}, + Year = {2004}} + +@article{Tas10a, + Author = {Tasior, M. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:11 +0100}, + Journal = {Bioconjugate Chem.}, + Owner = {bleguenn}, + Pages = {1130-1133}, + Timestamp = {2011.03.21}, + Volume = {21}, + Year = {2010}} + +@article{Tas10b, + Author = {Tasior, M. and Murtagh, J. and Frimannsson, D. O. and McDonnell, S. O. and O'Shea, D. F.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:25:29 +0100}, + Journal = {Org. Biomol. Chem.}, + Owner = {bleguenn}, + Pages = {522-525}, + Timestamp = {2011.03.21}, + Volume = {8}, + Year = {2010}} + +@article{Ulr08, + Author = {Ulrich, G. and Ziessel, R. and Harriman, A.}, + Comment = {P}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:17:20 +0100}, + File = {:Users/bleguenn/bibliography/aza-bodipy/ulrich_2008a.pdf:PDF}, + Journal = {Angew. Chem. Int. Ed.}, + Keywords = {Bodipy, Dyes, Luminescence, Fluorescence}, + Owner = {bleguenn}, + Pages = {1184-1201}, + Timestamp = {2011.03.18}, + Title = {The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed}, + Volume = {47}, + Year = {2008}} + +@article{Ume08, + Author = {Umezawa, K. and Nakamura, A. and Makino, H. and Citterio, D. and Suzuki, K.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:18:26 +0100}, + File = {:Users/bleguenn/bibliography/optical_properties/umezawa_2008a.pdf:PDF}, + Journal = {J. Am. Chem. Soc.}, + Keywords = {Dyes, NIR, Bodipy}, + Owner = {bleguenn}, + Pages = {1550-1551}, + Timestamp = {2011.03.21}, + Title = {Bright, Color-Tunable Fluorescent Dyes in the Visible-Near-Infrared Region}, + Volume = {130}, + Year = {2008}} + +@article{Wad01, + Author = {Wada, M. and Ito, S. and Uno, H. and Murashima, T. and Ono, N. and Urano, T. and Urano, Y.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:23 +0100}, + Journal = {Tetrahedron Lett.}, + Owner = {bleguenn}, + Pages = {6711-6713}, + Timestamp = {2011.03.22}, + Volume = {42}, + Year = {2001}} + +@article{Yam01, + Author = {Yamada, K. and Toyota, T. and Takakura, K. and Ishimaru, M. and Sugawara, T.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:26:28 +0200}, + Journal = {New J. Chem.}, + Owner = {bleguenn}, + Pages = {667-669}, + Timestamp = {2011.03.22}, + Title = {Preparation of BODIPY probes for multicolor fluorescence imaging studies of membrane dynamics}, + Volume = {25}, + Year = {2001}} + +@article{Zha05d, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2011-03-22 13:22:46 +0100}, + Journal = {Angew. Chem. Int. Ed.}, + Owner = {bleguenn}, + Pages = {1677-1679}, + Timestamp = {2011.03.22}, + Volume = {44}, + Year = {2005}} + +@article{Zha06h, + Author = {Zhao, W. L. and Carreira, E. M.}, + Date-Added = {2011-03-22 13:14:05 +0100}, + Date-Modified = {2012-05-04 08:35:26 +0200}, + Journal = {Chem. Eur. J.}, + Owner = {bleguenn}, + Pages = {7254-7263}, + Timestamp = {2011.03.20}, + Title = {Conformationally Restricted Aza-Bodipy: Highly Fluorescent Stable Near-Infrared-Absorbing Dye}, + Volume = {12}, + Year = {2006}} + +@article{Gut08, + Author = {Guthmuller, J. and Zutterman, F. and Champagne, B.}, + Date-Added = {2011-03-22 09:09:16 +0100}, + Date-Modified = {2011-03-22 09:09:58 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {2094--2100}, + Title = {Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine}, + Volume = {4}, + Year = {2008}} + +@article{Ols10, + Author = {Olsen, S.}, + Date-Added = {2011-03-22 09:08:10 +0100}, + Date-Modified = {2011-03-22 09:08:45 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {4}, + Pages = {1089--1103}, + Title = {A Modified Resonance-Theoretic Framework for Structure--Property Relationships in a Halochromic Oxonol Dye}, + Volume = {6}, + Year = {2010}} + +@article{Sen11, + Author = {Send, R. and Valsson, O. and Filippi, C.}, + Date-Added = {2011-03-21 16:06:29 +0100}, + Date-Modified = {2011-03-21 17:33:35 +0100}, + Journal = {J. Chem. Theory Comput.}, + Number = {2}, + Pages = {444--455}, + Title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods}, + Volume = {7}, + Year = {2011}} + +@article{Gor04, + Author = {Gorman, A. and Killoran, J. and O'Shea, C. and Kenna, T. and Gallagher, WM and O'Shea, D. F.}, + Date-Added = {2011-03-21 15:11:04 +0100}, + Date-Modified = {2011-03-21 15:14:07 +0100}, + Journal = {JACS}, + Pages = {10619--10631}, + Title = {In Vitro Demonstration of the Heavy-Atom Effect for Photodynamic Therapy}, + Volume = {126}, + Year = {2004}} + +@article{Bel11, + Author = {Bellier, Quentin and Pegaz, Sarah and Aronica, Christophe and Le Guennic, Boris and Andraud, Chantal and Maury, Olivier}, + Date-Added = {2011-03-21 13:46:38 +0100}, + Date-Modified = {2016-12-01 15:03:33 +0000}, + Doi = {10.1021/ol102701v}, + Issn = {1523-7060}, + Journal = {Org. Lett.}, + Number = {1}, + Pages = {22--25}, + Title = {{Near-Infrared Nitrofluorene Substitued Aza-Boron-dipyrromethenes Dyes}}, + Unique-Id = {{ISI:000285728000007}}, + Volume = {13}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ol102701v%7D}} + +@article{Kil02, + Author = {Killoran, J. and Allen, L. and Gallagher, J. F. and Gallagher, W. M. and O'Shea, D. F.}, + Date-Added = {2011-03-21 13:42:22 +0100}, + Date-Modified = {2013-11-12 09:20:48 +0000}, + Doi = {{10.1039/b204317c}}, + Issn = {{1359-7345}}, + Journal = {Chem. Commun.}, + Pages = {1862-1863}, + Title = {{Synthesis of BF2 chelates of tetraarylazadipyrromethenes and evidence for their photodynamic therapeutic behaviour}}, + Unique-Id = {{ISI:000177688900030}}, + Year = {2002}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/b204317c%7D}} + +@article{Bur11, + Article-Number = {{084107}}, + Author = {Burns, Lori A. and Vazquez-Mayagoitia, Alvaro and Sumpter, Bobby G. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:03:00 +0100}, + Date-Modified = {2011-03-20 12:04:03 +0100}, + Doi = {{10.1063/1.3545971}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Month = {{FEB 28}}, + Number = {8}, + Pages = {084107}, + Title = {{Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals}}, + Unique-Id = {{ISI:000287811300010}}, + Volume = {134}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3545971%7D}} + +@article{Tha11, + Author = {Thanthiriwatte, Kanchana S. and Hohenstein, Edward G. and Burns, Lori A. and Sherrill, C. David}, + Date-Added = {2011-03-20 12:02:41 +0100}, + Date-Modified = {2011-03-20 12:05:04 +0100}, + Doi = {{10.1021/ct100469b}}, + Issn = {{1549-9618}}, + Journal = {J. Chem. Theory Comput.}, + Month = {{JAN}}, + Number = {1}, + Pages = {88--96}, + Title = {{Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions}}, + Unique-Id = {{ISI:000285990300010}}, + Volume = {7}, + Year = {2011}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct100469b%7D}} + +@article{Kah88, + Author = {Kahino, S. and Senoon K. and Haisa, M.}, + Date-Added = {2011-03-18 16:57:35 +0100}, + Date-Modified = {2011-03-18 16:58:32 +0100}, + Journal = {Acta Cryst. C}, + Pages = {1044--1046}, + Title = {Structure of 1,4-Diaminoanthraquinone Dihydrate}, + Volume = {44}, + Year = {1988}} + +@book{CRC70, + Address = {Cleveland, Ohio}, + Author = {Weast, R. C.}, + Date-Added = {2011-03-18 14:35:50 +0100}, + Date-Modified = {2011-03-18 14:35:50 +0100}, + Edition = {51st}, + Publisher = {The Chemical Rubber Company}, + Title = {Handbook of Chemistry and Physics}, + Year = 1970} + +@misc{zzz-aq1, + Date-Added = {2011-03-17 09:55:43 +0100}, + Date-Modified = {2011-03-17 10:53:37 +0100}, + Note = {Note that the vertical transitions reported in \ref{Table-1} have been determined using a non-equilibrium PCM model for the ground-state, and an equilibrium PCM approach for the excited-state. The latter cannot therefore be starightfowardly compared to fluorescence wavelengths, but this is not the topic of the present contribution.}} + +@misc{zzz-boule-2, + Date-Added = {2011-03-17 08:40:44 +0100}, + Date-Modified = {2011-03-17 08:40:44 +0100}, + Note = {Note that, for the fully-open form, two polymorphs have been identified by XRD ($\alpha$ and $\beta$ in Ref. \citenum{Hig02}) but the same molecular minima is reached after the PCM-PBE0 force minimization process}} + +@misc{zzz-boule-1, + Date-Added = {2011-03-16 09:04:22 +0100}, + Date-Modified = {2011-03-16 09:36:05 +0100}, + Note = {The distance ranges in \ref{Table-1} are due to the presence of several molecules of slightly different geometries and/or to thermal effects that do not allow to define only one bond length.}} + +@article{Jac10m, + Abstract = {{With the help of Time Dependent-Density Functional Theory (TD-DFT), we + evaluate the absorption and emission wavelengths of a group of + 1,8-naphthalimide derivatives. For both phenomena, the impact of the + bulk solvent effects have been modeled using the Polarizable Continuum + Model (PCM). The main goal of this contribution is to gather insights + regarding the accuracy of the PCM-TD-DFT protocol for modeling. + fluorescence wavelengths. For the naphthalimide compounds considered in + this paper, it turned out that the mean absolute deviations computed + for the absorption (0.13 eV) and. fluorescence (0.16 eV) phenomena are + similar, both being significantly reduced if a simple linear fit is + performed. The inclusion of environmental effects in the model appears + essential to ensure a valid description of the excited-state + properties. (C) 2010 Elsevier B. V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Jacquemin, D (Reprint Author), Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, Rue Bruxelles 61, B-5000 Namur, Belgium. {[}Jacquemin, Denis; Perpete, Eric A.] Fac Univ Notre Dame Paix, Unite Chim Phys Theor \& Struct, B-5000 Namur, Belgium. {[}Scalmani, Giovanni] Gaussian Inc, Wallingford, CT 06492 USA. {[}Ciofini, Ilaria; Peltier, Cyril; Adamo, Carlo] Ecole Natl Super Chim Paris, Lab Electrochim \& Chim Analyt, UMR CNRS ENSCP 7575, F-75321 Paris, France.}}, + Author = {Jacquemin, Denis and Perpete, Eric A. and Scalmani, Giovanni and Ciofini, Ilaria and Peltier, Cyril and Adamo, Carlo}, + Author-Email = {{denis.jacquemin@fundp.ac.be carlo-adamo@enscp.fr}}, + Date-Added = {2011-03-09 14:12:40 +0100}, + Date-Modified = {2013-11-13 19:43:30 +0000}, + Doc-Delivery-Number = {{607ZA}}, + Doi = {{10.1016/j.chemphys.2010.04.032}}, + Funding-Acknowledgement = {{Belgian National Fund ; Wallonie-Bruxelles International ; Fonds de la Recherche Scientfique ; Ministere Francais des Affaires etrangeres et europeennes ; Ministere de l'Enseignement superieur et de la Recherche }}, + Funding-Text = {{D.J. and E. A. P. thank the Belgian National Fund for their research associate positions. The collaboration between the Belgian and French group is supported by the Wallonie-Bruxelles International, the Fonds de la Recherche Scientfique, the Ministere Francais des Affaires etrangeres et europeennes, the Ministere de l'Enseignement superieur et de la Recherche in the framework of Hubert Curien Partnership.}}, + Issn = {{0301-0104}}, + Journal = {Chem. Phys.}, + Journal-Iso = {{Chem. Phys.}}, + Keywords = {{Naphthalimide; Fluorescence; TD-DFT}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGIES; LARGE MOLECULES; EXCITED-STATE; SUBSTITUTED NAPHTHALIMIDES; ELECTRONIC-PROPERTIES; GAS-PHASE; EXCHANGE; FLUORESCENCE; DERIVATIVES}}, + Language = {{English}}, + Month = {{JUN 16}}, + Number = {1--3}, + Number-Of-Cited-References = {{61}}, + Pages = {61--66}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{0}}, + Title = {{Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation}}, + Type = {{Article}}, + Unique-Id = {{ISI:000278544600009}}, + Volume = {372}, + Year = {2010}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2010.04.032%7D}} + +@article{Pel09b, + Abstract = {{The benzo{[}1,2]quinolizino{[}3,4,5,6-def]phenanthridinium,-9-phenyl + molecule (hereafter BQPT-ph(+)) has been considered as a representative + benchmark for simple organic and positively charged systems in solution + to test the environmental effects on computed UV-Visible spectra. In + particular the effects, both at geometric and electronic levels, + related to the inclusion of bulk solvent, using a polarizable continuum + model (PCM), and the explicit inclusion of the counterion (here BF4-) + will be discussed. Electronic transitions were computed at TD-DFT level + using a hybrid exchange correlation functional (PBE0) and a double zeta + valence basis set. Effect of inclusion of diffuse and polarization + function on the computed electronic spectra will also be discussed. + Finally, the importance of the vibronic structure to simulate the + experimental band shape will be considered focusing on the first + electronic transition, and computing ground and first excited states + optimized structures together with harmonic frequencies at DFT and + TD-DFT level, respectively. The good agreement obtained between + computed and experimental spectra confirms the good quality of both the + optimized geometries and the harmonic force fields. (C) 2009 Elsevier + B.V. All rights reserved.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Adarno, C (Reprint Author), Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, 11 Rue P\&M Curie, F-75231 Paris 05, France. {[}Peltier, Cyril; Adarno, Carlo; Ciofini, Ilaria] Chim ParisTech, LECIME, Lab Electrochim Chim Interfaces \& Modelisat Energ, CNRS,UMR 7575,Ecole Natl Super Chim Paris, F-75231 Paris 05, France. {[}Laine, Philippe P.] Univ Paris 05, CNRS, Chim \& Biochim Pharmacol \& Toxicol Lab, UMR 8601, F-75270 Paris, France. {[}Scalmani, Giovanni; Frisch, Michael J.] Gaussian Inc, Wallingford, CT 06492 USA.}}, + Author = {Peltier, Cyril and Laine, Philippe P. and Scalmani, Giovanni and Frisch, Michael J. and Adarno, Carlo and Ciofini, Ilaria}, + Author-Email = {{carlo-adamo@enscp.fr ilaria-ciofini@enscp.fr}}, + Date-Added = {2011-03-09 14:11:35 +0100}, + Date-Modified = {2011-03-09 14:11:56 +0100}, + Doc-Delivery-Number = {{518WK}}, + Doi = {{10.1016/j.theochem.2009.05.001}}, + Issn = {{0166-1280}}, + Journal = {J. Mol. Struct. (THEOCHEM)}, + Journal-Iso = {{Theochem-J. Mol. Struct.}}, + Keywords = {{DFT; TD-DFT; UV-Visible spectra; Environmental effects; Vibronic coupling}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; TD-DFT; 1,2,6-TRIARYLPYRIDINIUM CATIONS; 1,2-DIARYLPYRIDINIUM CATIONS; ADJUSTABLE-PARAMETERS; LARGE MOLECULES; EXCITED-STATES; GAS-PHASE; MODEL; APPROXIMATION}}, + Language = {{English}}, + Month = {{NOV 30}}, + Number = {{1-3, Sp. Iss. SI}}, + Number-Of-Cited-References = {{56}}, + Pages = {{94-99}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{5}}, + Title = {{Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study}}, + Type = {{Article}}, + Unique-Id = {{ISI:000271726100011}}, + Volume = {{914}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.theochem.2009.05.001%7D}} + +@article{Kla10, + Abstract = {{The photophysics and photochemistry of flavin molecules are of great + interest due to their role for the biological function of + flavoproteins. An important analysis tool toward the understanding of + the initial photoexcitation step of flavins is electronic and + vibrational spectroscopy, both in frequency and time domains. Here we + present quantum chemical {[}(time-dependent) density functional theory + ((TD-)DFT)] calculations for vibrational spectra of riboflavin, the + parent molecule of biological blue-light receptor chromophores, in its + electronic ground (S-0) and lowest singlet excited states (S-1). + Further, vibronic absorption spectra for the S-0 -> S-1 transition and + vibronic emission spectra for the reverse process are calculated, both + including mode mixing. Solvent effects are partially accounted for by + using a polarizable continuum model (PCM) or a conductor-like screening + model (COSMO). Calculated vibrational and electronic spectra are in + good agreement with measured ones and help to assign the experimental + signals arising from photoexcitation of flavins. In particular, upon + photoexcitation a loss of double bond character in the polar region of + the ring system is observed which leads to vibronic fine structure in + the electronic spectra. Besides vibronic effects, solvent effects are + important for understanding the photophysics of flavins in solution + quantitatively.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Saalfrank, P (Reprint Author), Univ Potsdam, Inst Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany. {[}Klaumuenzer, Bastian; Kroener, Dominik; Saalfrank, Peter] Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany.}}, + Author = {Klaumuenzer, Bastian and Kroener, Dominik and Saalfrank, Peter}, + Author-Email = {{petsaal@uni-potsdam.de}}, + Date-Added = {2011-03-09 14:10:08 +0100}, + Date-Modified = {2011-03-09 15:49:49 +0100}, + Doc-Delivery-Number = {{639GU}}, + Doi = {{10.1021/jp100642c}}, + Funding-Acknowledgement = {{Deutsche Forschungsgemeinschaft }}, + Funding-Text = {{We thank Luis Lustres (Berlin), for supplying the Raman spectrum of RE in DMSO, Bernhard Dick (Regensburg), for sharing results prior to publication, and Tatjana Domratcheva (Heidelberg) and Jan Gotze (Potsdam) for stimulating discussions. We gratefully acknowledge financial support from the Cluster of Excellence 304 ``Unifying Concepts in Catalysis{''} coordinated by the Technical University Berlin and funded by the Deutsche Forschungsgemeinschaft.}}, + Issn = {{1520-6106}}, + Journal = {J. Phys. Chem. B}, + Journal-Iso = {{J. Phys. Chem. B}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL CALCULATIONS; FRANCK-CONDON PRINCIPLE; CHLAMYDOMONAS-REINHARDTII; EXCITED-STATES; ABSORPTION-SPECTRA; AQUEOUS-SOLUTION; DOMAIN; FLAVINS; LOV; SPECTROSCOPY}}, + Language = {{English}}, + Month = {{AUG 26}}, + Number = {{33}}, + Number-Of-Cited-References = {{30}}, + Pages = {{10826-10834}}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical}}, + Times-Cited = {{0}}, + Title = {{(TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution}}, + Type = {{Article}}, + Unique-Id = {{ISI:000280962100017}}, + Volume = {{114}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp100642c%7D}} + +@article{Imp09b, + Abstract = {{A simple vibronic model aimed at investigating the interplay between + bright excitonic states and dark charge-transfer (CT) states in stacked + adenine (Ade) nucleobases is presented. Two orbitals (the HOMO and the + LUMO) for each Ade site have been included in the electronic + Hamiltonian, whose parameters have been fitted to reproduce the main + features of the absorption spectra of two stacked 9-methyladenine + (9Me-A) molecules, computed in aqueous solution at the PCM/TD-PBEO + level. Three modes for each adenine unit have been included in the + Hamiltonian, to describe the main structural changes among the + different excited state minima of the adenine stacked dimer, as + described at the TD-DFT level. The developed vibronic Hamiltonian (four + electronic states and six nuclear coordinates) has been adopted to + perform quantum dynamical calculations of a photoexcited Ade stacked + dimer, utilizing the multiconfigurational time-dependent Hartree + method. The obtained results indicate that the transfer between the + bright excitonic state and the CT state is fast and effective.}}, + Address = {{1155 16TH ST, NW, WASHINGTON, DC 20036 USA}}, + Affiliation = {{Lami, A (Reprint Author), IPCF CNR, Area Ric, Via G Moruzzi 1, I-56124 Pisa, Italy. {[}Santoro, Fabrizio; Lami, Alessandro] IPCF CNR, Area Ric, I-56124 Pisa, Italy. {[}Improta, Roberto] Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. {[}Improta, Roberto] Univ Naples Federico 2, INSTM, I-80126 Naples, Italy. {[}Improta, Roberto] CNR, Ist Biostruct \& Bioimmagini, I-80134 Naples, Italy. {[}Barone, Vincenzo] Scuola Normale Super Pisa, I-56126 Pisa, Italy.}}, + Author = {Improta, Roberto and Santoro, Fabrizio and Barone, Vincenzo and Lami, Alessandro}, + Author-Email = {{lami@ipcf.cnr.it}}, + Date-Added = {2011-03-09 14:08:18 +0100}, + Date-Modified = {2013-01-15 15:44:42 +0000}, + Doc-Delivery-Number = {{539OF}}, + Doi = {{10.1021/jp906278t}}, + Issn = {{1089-5639}}, + Journal = {J. Phys. Chem. A}, + Journal-Iso = {{J. Phys. Chem. A}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; DNA DOUBLE HELICES; A-T DNA; AQUEOUS-SOLUTION; LARGE MOLECULES; GAS-PHASE; THYMINE DIMERIZATION; FLUORESCENCE-SPECTRA; BASE STACKING; PBE0 MODEL}}, + Language = {{English}}, + Month = {{DEC 31}}, + Number = {52}, + Number-Of-Cited-References = {{58}}, + Pages = {15346--15354}, + Publisher = {{AMER CHEMICAL SOC}}, + Subject-Category = {{Chemistry, Physical; Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{5}}, + Title = {{Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case}}, + Type = {{Article}}, + Unique-Id = {{ISI:000273263700142}}, + Volume = {113}, + Year = {2009}, + Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp906278t%7D}} + +@article{Imp07b, + Abstract = {{A state specific (SS) model for the inclusion of solvent effects in + time dependent density functional theory (TD-DFT) computations of + emission energies has been developed and coded in the framework of the + so called polarizable continuum model (PCM). The new model allows for a + rigorous and effective treatment of dynamical solvent effects in the + computation of fluorescence and phosphorescence spectra in solution, + and it can be used for studying different relaxation time regimes. SS + and conventional linear response (LR) models have been compared by + computing the emission energies for different benchmark systems + (formaldehyde in water and three coumarin derivatives in ethanol). + Special attention is given to the influence of dynamical solvation + effects on LR geometry optimizations in solution. The results on + formaldehyde point out the complementarity of LR and SS approaches and + the advantages of the latter model especially for polar solvents and/or + weak transitions. The computed emission energies for coumarin + derivatives are very close to their experimental counterparts, pointing + out the importance of a proper treatment of nonequilibrium solvent + effects on both the excited and the ground state energies. The + availability of SS-PCM/TD-DFT models for the study of absorption and + emission processes allows for a consistent treatment of a number of + different spectroscopic properties in solution. (c) 2007 American + Institute of Physics.}}, + Address = {{CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}}, + Affiliation = {{Improta, R (Reprint Author), Univ Naples Federico 2, Dipartimento Chim, Complesso Monte S Angelo,Via Cintia, I-80126 Naples, Italy. Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy. CNR, Ist Biostrutture \& Bioimmagini, I-80134 Naples, Italy. Gaussian Inc, Wallingford, CT 06492 USA.}}, + Article-Number = {{074504}}, + Author = {Improta, Roberto and Scalmani, Giovanni and Frisch, Michael J. and Barone, Vincenzo}, + Author-Email = {{robimp@unina.it}}, + Date-Added = {2011-03-09 14:06:38 +0100}, + Date-Modified = {2014-05-05 16:16:10 +0000}, + Doc-Delivery-Number = {{202MH}}, + Doi = {{10.1063/1.2757168}}, + Issn = {{0021-9606}}, + Journal = {J. Chem. Phys.}, + Journal-Iso = {{J. Chem. Phys.}}, + Keywords-Plus = {{ELECTRONIC EXCITATION-ENERGIES; LINEAR-RESPONSE METHODS; SOLVATION MODELS; AQUEOUS-SOLUTION; LARGE MOLECULES; ABSORPTION-SPECTRA; VIBRONIC STRUCTURE; CAR-PARRINELLO; EXCITED-STATES; PBE0 MODEL}}, + Language = {{English}}, + Month = {{AUG 21}}, + Number-Of-Cited-References = {{58}}, + Pages = {074504}, + Publisher = {{AMER INST PHYSICS}}, + Subject-Category = {{Physics, Atomic, Molecular \& Chemical}}, + Times-Cited = {{16}}, + Title = {{Toward Effective and Reliable Fluorescence Energies in Solution by a New State Specific Polarizable Continuum Model Time Dependent Density Functional Theory Approach}}, + Type = {{Article}}, + Unique-Id = {{ISI:000248905300018}}, + Volume = {{127}}, + Year = {{2007}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2757168%7D}} + +@article{Fai10, + Abstract = {{Existing views on the deprotonation and complexation of + 1-amino-4-hydroxyanthraquinone are wrong. This compound, its anions, + and complexes with metals are not individual substances, but they form + a dynamic equilibrium mixture of keto-enol (keto-oxide) and amino-imine + tautomers. Different samples of the same compound differ by the + tautomeric composition, the respective information is contained in + their electron absorption spectra. In weak alkaline solutions the + deprotonation occurs exclusively at the hydroxy group. Most typical + structure of 1-amino-4-hydroxyanthraquinone anions is 1,10-quinoid, its + metal complexes have 9,10-and 1,10-quinoid structures. The ground + states of molecules are more responsible for the tautomeric + transformations than the excited states. Quantum-chemical calculations + of tautomeric anthraquinones by semiempirical PPP methods are more + reliable than modern ab initio calculations.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Peoples Friendship Univ, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.; Strashnov, P. V.] Russian Peoples Friendship Univ, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A. and Strashnov, P. V.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:33:26 +0100}, + Date-Modified = {2011-03-09 13:35:07 +0100}, + Doc-Delivery-Number = {{685TJ}}, + Doi = {{10.1134/S107036321010018X}}, + Issn = {{1070-3632}}, + Journal = {Russ. J. Gen. Chem.}, + Journal-Iso = {{Russ. J. Gen. Chem.}}, + Keywords-Plus = {{DENSITY-FUNCTIONAL THEORY; SPECTROPHOTOMETRIC DETERMINATION; ABSORPTION-SPECTRA; DIMETHYL-SULFOXIDE; AMINOANTHRAQUINONES; ANTHRAQUINONES; APPROXIMATION; SYSTEMS; INDO/S; DYES}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{10}}, + Number-Of-Cited-References = {{35}}, + Pages = {{1986-1995}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Multidisciplinary}}, + Times-Cited = {{0}}, + Title = {{Quantum-chemical and correlation study of deprotonation and complexation of 1-amino-4-hydroxyanthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284650700018}}, + Volume = {{80}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S107036321010018X%7D}} + +@article{Fai09, + Abstract = {{The compound widely known as 1,4-diamino-9,10-anthraquinone is in fact + an equilibrium mixture of 4,9-diamino-1,10-anthraquinone and tautomeric + imino forms, 10-amino-9-hydroxy-1,4-anthraquinone 1-imine and its + conformer, and 4-amino-1-hydroxy-9,10-anthraquinone 9-imine or + 4,9-dihydroxy-1,10-anthraquinone diimine. Amino-imino tautomerism and + rotational isomerism are responsible for fine structure of the + pi(l),pi{*}-absorption of the title compound.}}, + Address = {{233 SPRING ST, NEW YORK, NY 10013-1578 USA}}, + Affiliation = {{Fain, VY (Reprint Author), Russian Univ Peoples Friendship, Ul Miklukho Maklaya 6, Moscow 117198, Russia. {[}Fain, V. Ya.; Zaitsev, B. E.; Ryabov, M. A.] Russian Univ Peoples Friendship, Moscow 117198, Russia.}}, + Author = {Fain, V. Ya. and Zaitsev, B. E. and Ryabov, M. A.}, + Author-Email = {{vfain@mail.ru}}, + Date-Added = {2011-03-09 13:30:19 +0100}, + Date-Modified = {2011-03-09 13:30:33 +0100}, + Doc-Delivery-Number = {{439TY}}, + Doi = {{10.1134/S1070428009030051}}, + Issn = {{1070-4280}}, + Journal = {Russ. J. Org. Chem.}, + Journal-Iso = {{Russ. J. Organ. Chem.}}, + Keywords-Plus = {{ELECTRONIC-ABSORPTION-SPECTRA; SUBSTITUTED DERIVATIVES; DYES; SOLVENTS}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{3}}, + Number-Of-Cited-References = {{32}}, + Pages = {{374-382}}, + Publisher = {{MAIK NAUKA/INTERPERIODICA/SPRINGER}}, + Subject-Category = {{Chemistry, Organic}}, + Times-Cited = {{1}}, + Title = {{Tautomerism of anthraquinones: VIII. Tautomerism and conformations of 1,4-diamino-9,10-anthraquinone}}, + Type = {{Article}}, + Unique-Id = {{ISI:000265651200005}}, + Volume = {{45}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1134/S1070428009030051%7D}} + +@article{Dah08b, + Abstract = {{Photophysical properties of 2,6-diamino-9,10-anthraquinone(2,6-DAAQ) + dye have been investigated in different solvents and solvent mixtures. + The fluorescence quantum yields, fluorescence lifetimes, radiative rate + constants, nonradiative rate constants and absorption and fluorescence + spectral characteristics show unusual deviations in the lower polarity + aprotic solvents in comparison to those in other aprotic solvents of + medium to higher polarities. The results indicate that the dye exists + in different structural forms in the lower and in the medium to higher + polarity solvents. Drawing an analogy with the results reported for + other amino-substituted dyes, it is inferred that 2,6-DAAQ dye adopts a + planar intramolecular charge transfer (ICT) structure in medium to + higher polarity solvents, where the amino lone pairs are in good + resonance with the anthraquinone pi-cloud. In the lower polarity + solvents, however, the dye is inferred to exist in a nonplanar + structure where the amino lone pairs are not in good resonance with the + anthraquinone pi-cloud. Due to these structural differences, the dye + displays significantly different photophysical behavior in the lower + polarity solvents than in the other solvents of medium to higher + polarities. Supportive evidence for the above structural changes has + been obtained from ab initio quantum chemical calculations on the + structures of the dye under different conditions. Unusual deviations in + the photophysical properties of 2,6-DAAQ dye in protic solvents in + comparison to those in aprotic solvents of similar polarities are + attributed to the intermolecular hydrogen bonding effect involving the + OH groups of the protic solvents and the quinonoid oxygens of the dye. + (c) 2007 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Pal, H (Reprint Author), Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Choudhury, S. Dutta; Mukherjee, T.; Pal, H.] Bhabha Atom Res Ctr, Radiat \& Photochem Div, Bombay 400085, Maharashtra, India. {[}Dahiya, P.] Bhabha Atom Res Ctr, NAA Unit, Div Analyt Chem, Bombay 400085, Maharashtra, India. {[}Maity, D. K.] Bhabha Atom Res Ctr, Theoret Chem Sect, Bombay 400085, Maharashtra, India.}}, + Author = {Dahiya, P. and Choudhury, S. Dutta and Maity, D. K. and Mukherjee, T. and Pal, H.}, + Author-Email = {{hpal@barc.gov.in}}, + Date-Added = {2011-03-09 11:29:54 +0100}, + Date-Modified = {2019-07-15 14:12:01 +0200}, + Doc-Delivery-Number = {{255DO}}, + Doi = {{10.1016/j.saa.2007.03.018}}, + Issn = {{1386-1425}}, + Journal = {Spectrochim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{amino-anthraquinones; photophysical properties; solvent polarity effect; structural changes}}, + Keywords-Plus = {{PHOTOPHYSICAL PROPERTIES; ELECTRON-TRANSFER; RADIATIONLESS DEACTIVATION; AROMATIC-HYDROCARBONS; ACCEPTOR SYSTEMS; SINGLET OXYGEN; FLUORESCENCE; ANTHRAQUINONES; STATE; MECHANISM}}, + Language = {{English}}, + Month = {{JAN}}, + Number = {{1}}, + Number-Of-Cited-References = {{42}}, + Pages = {{134-141}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{7}}, + Title = {{Solvent polarity induced structural changes in 2,6-diamino-9,10-anthraquinone dye}}, + Type = {{Article}}, + Unique-Id = {{ISI:000252637300023}}, + Volume = {{69}}, + Year = {{2008}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2007.03.018%7D}} + +@article{Sid09, + Abstract = {{The ground state (mu(g)) and the excited state (mu(e)) dipole moments + of three substituted anthraquinones, namely + 1-aminoanthracene-9,10-dione (AAQ), + 1-(methylamino)anthracence-9,10-dione (MAQ) and + 1,5-diaminoanthracene-9,10-dione (DAQ) were estimated in various + solvents. The dipole moments (mu(g) and mu(g)) were estimated from + Lippert, Bakhshiev, Kawski-Chamma-Viallet, McRae and Suppan equations + by using the variation of Stokes shift with the solvent dielectric + constant and refractive index. The excited state dipole moments were + also calculated by using the variation of Stokes shift with microscopic + solvent polarity parameter (E-T(N)). It was observed that dipole moment + values of excited states (mu(e)) were higher than corresponding ground + state values (mu(g)), indicating a substantial redistribution of the + pi-electron densities in a more polar excited state for all the + molecules investigated. (c) 2008 Elsevier B.V. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Hanagodimath, SM (Reprint Author), Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India. {[}Siddlingeshwar, B.; Hanagodimath, S. M.] Gulbarga Univ, Dept Phys, Gulbarga 585106, Karnataka, India.}}, + Author = {Siddlingeshwar, B. and Hanagodimath, S. M.}, + Author-Email = {{smhmath@rediffmail.com}}, + Date-Added = {2011-03-09 11:28:37 +0100}, + Date-Modified = {2011-03-09 11:28:49 +0100}, + Doc-Delivery-Number = {{409TM}}, + Doi = {{10.1016/j.saa.2008.10.020}}, + Issn = {{1386-1425}}, + Journal = {SpectroChim. Acta A}, + Journal-Iso = {{Spectroc. Acta Pt. A-Molec. Biomolec. Spectr.}}, + Keywords = {{Ground- and excited-state dipole moments; Solvatochromic method; Stokes shift; Aminoanthraquinones}}, + Keywords-Plus = {{SOLVENT POLARITY PARAMETER; DIPOLMOMENTEN ANGEREGTER MOLEKULE; FLUORESCENCE-SPECTRA; LASER-DYES; 1-AMINO-9,10-ANTHRAQUINONE DYE; PHOTOPHYSICAL PROPERTIES; ELECTRONIC ABSORPTION; COUMARIN DYES; STEADY-STATE; SHIFTS}}, + Language = {{English}}, + Month = {{APR}}, + Number = {{3}}, + Number-Of-Cited-References = {{61}}, + Pages = {{490-495}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Spectroscopy}}, + Times-Cited = {{6}}, + Title = {{Estimation of first excited singlet-state dipole moments of aminoanthraquinones by solvatochromic method}}, + Type = {{Article}}, + Unique-Id = {{ISI:000263528700007}}, + Volume = {{72}}, + Year = {{2009}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.saa.2008.10.020%7D}} + +@article{Jun10, + Abstract = {{Based on azo group and anthraquinone moiety, new black matrix pigment + materials AAQ and DAAQ were synthesized for the first time through + Suzuki C-N coupling. As a result of verifying UV-visible absorption + spectra of the synthesized materials, DAAQ was found to absorb the + entire visible region in 400800nm in solution state with high + extinction coefficient of 8.1x103L/cm center dot mol. Realization of + black color using a single material is expected to be useful for black + matrix application. Also in film state made through spin coating, both + AAQ and DAAQ absorbed the entire visible region.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Park, J (Reprint Author), Catholic Univ Korea, Dept Chem, Display Res Ctr, 43-1 Yeokgok, Wonmi 420743, Bucheon, South Korea. {[}Jung, Jiyun; Park, Youngil; Park, Jongwook] Catholic Univ Korea, Dept Chem, Display Res Ctr, Wonmi 420743, Bucheon, South Korea. {[}Jaung, Jae-Yun] Hanyang Univ, Dept Fiber \& Polymer Engn, Seoul 133791, South Korea.}}, + Author = {Jung, Jiyun and Park, Youngil and Jaung, Jae-Yun and Park, Jongwook}, + Author-Email = {{hahapark@catholic.ac.kr}}, + Date-Added = {2011-03-08 16:14:43 +0100}, + Date-Modified = {2011-03-08 16:14:54 +0100}, + Doc-Delivery-Number = {{680JM}}, + Doi = {{10.1080/15421406.2010.495684}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy (MKE), Republic of Korea ; Korea government {[}M2009A010800007]}}, + Funding-Text = {{This research was supported by a grant (Catholic Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This study was supported by a grant (Hanyang Univ.) from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy (MKE), Republic of Korea. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (No. M2009A010800007). This study was supported by a grant from the Strategy Project funded by the Ministry of Knowledge Economy (MKE), Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; azo group; black matrix; LCD}}, + Keywords-Plus = {{DYES}}, + Language = {{English}}, + Number-Of-Cited-References = {{14}}, + Pages = {{88-94}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Synthesis of New Single Black Pigments Based on Azo and Anthraquinone Moieties for LCD Black Matrix}}, + Type = {{Article}}, + Unique-Id = {{ISI:000284228200011}}, + Volume = {{529}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.495684%7D}} + +@article{Sez10, + Abstract = {{The tetra substituted metallophthalocyanines 2 and 3, soluble in common + organic solvents, bearing four + 2-(9,10-dioxo-9,10-dihydro-anthracen-2-yl-methyl)-malonic acid diethyl + ester functionalities were synthesized from the corresponding + phthalodinitrile 1 and divalent metal salts at 170 C in fused state. + Reaction of with manganese (2+) acetate in n-pentanol led to the + manganese (3+) phthalocyanine 4. Furthermore, the unsymmetrical copper + phthalocyanine 5 containing one + 2-(9,10-dioxo-9,10-dihydroanthracen-2-yl-methyl)-malonic acid diethyl + ester moiety was synthesized using a statistical approach. The new + compounds were characterized by elemental analysis together with FT-IR, + H-1-NMR, C-13-NMR, and UV-vis spectroscopy and via mass spectrometric + analysis. The electrochemical, in situ spectroelectrochemical, and in + situ electrocolorimetric measurements represent that while MPcs give + common ring-based and/or metal-based electron transfer processes, these + processes were considerably affected with the redox processes of the AQ + units attached to the phthalocyanine ring. At the same time attachments + of the AQ units to the phthalocyanine rings improve the reversibility + of the AQ units due to the electron donor-acceptor interaction between + the AQ units and phthalocyanine ring. The AQ units also alter the color + states of the phthalocyanines. (C) 2010 Elsevier B.V. All rights + reserved.}}, + Address = {{PO BOX 564, 1001 LAUSANNE, SWITZERLAND}}, + Affiliation = {{Sener, MK (Reprint Author), Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Sezer, Burcu; Sener, M. Kasim; Erdogmus, Ali; Avciata, Ulvi] Yildiz Tech Univ, Dept Chem, TR-34210 Istanbul, Turkey. {[}Koca, Atif] Marmara Univ, Dept Chem Engn, TR-34722 Istanbul, Turkey.}}, + Author = {Sezer, Burcu and Sener, M. Kasim and Koca, Atif and Erdogmus, Ali and Avciata, Ulvi}, + Author-Email = {{mkasimsener@gmail.com}}, + Date-Added = {2011-03-08 16:14:29 +0100}, + Date-Modified = {2011-03-08 16:14:37 +0100}, + Doc-Delivery-Number = {{673RY}}, + Doi = {{10.1016/j.synthmet.2010.08.002}}, + Funding-Acknowledgement = {{Yildiz Technical University {[}2010-01-02-KAP01]}}, + Funding-Text = {{This work was supported by the Research Fund of the Yildiz Technical University (Project Number: 2010-01-02-KAP01).}}, + Issn = {{0379-6779}}, + Journal = {Synth. Met.}, + Journal-Iso = {{Synth. Met.}}, + Keywords = {{Phthalocyanine-anthraquinone hybrids; Electrochemistry; Unsymmetrical phthalocyanines; Spectroelectrochemistry}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{50}}, + Pages = {{2155-2166}}, + Publisher = {{ELSEVIER SCIENCE SA}}, + Subject-Category = {{Materials Science, Multidisciplinary; Physics, Condensed Matter; Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Synthesis, electrochemistry, spectroelectrochemistry and electrocolorimetry of phthalocyanine-anthraquinone hybrids}}, + Type = {{Article}}, + Unique-Id = {{ISI:000283681900018}}, + Volume = {{160}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.synthmet.2010.08.002%7D}} + +@article{Yoo10, + Abstract = {{The color properties of liquid-crystal displays are usually classified + on the basis of color representations, contrast ratios, and brightness, + which primarily depend on the properties of pigments. Among these + classifications, the contrast ratio can be improved by minimizing the + light scattering of the pigment particles, which is directly related to + the degree of dispersion. Therefore, synergists are usually applied to + increase the contrast ratio by augmenting the efficiency of the + dispersion. In this study, synergists containing anthraquinone as a + backbone were synthesized and then their performance in improving the + contrast ratio was examined.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Yoon, C (Reprint Author), Sejong Univ, Dept Chem, 98 Gunja Dong, Seoul 143747, South Korea. {[}Yoon, Chun] Sejong Univ, Dept Chem, Seoul 143747, South Korea. {[}Choi, Jae-Hong] Kyungpook Natl Univ, Dept Text Syst Engn, Taegu, South Korea. {[}Kim, Jae Pil] Seoul Natl Univ, Dept Mat Sci \& Engn, Seoul, South Korea.}}, + Author = {Yoon, Chun and Choi, Jae-Hong and Kim, Jae Pil}, + Author-Email = {{chuny@sejong.ac.kr}}, + Date-Added = {2011-03-08 16:12:45 +0100}, + Date-Modified = {2011-03-08 16:14:17 +0100}, + Doc-Delivery-Number = {{695DC}}, + Doi = {{10.1080/15421406.2010.526459}}, + Funding-Acknowledgement = {{Ministry of Knowledge Economy, Republic of Korea }}, + Funding-Text = {{This study was supported by a grant from the Fundamental R\&D Program for Core Technology of Materials funded by the Ministry of Knowledge Economy, Republic of Korea.}}, + Issn = {{1542-1406}}, + Journal = {Mol. Cryst. Liq. Cryst.}, + Journal-Iso = {{Mol. Cryst. Liquid Cryst.}}, + Keywords = {{Anthraquinone; contrast ratio; liquid-crystal display; pigment; synergist}}, + Keywords-Plus = {{IN-SITU; SUBSTITUTED COBALT; COMPLEXES; DERIVATIVES; PORPHYRIN; REDUCTION; MANGANESE; 9,10-ANTHRAQUINONE; SPECTROSCOPY; POSITIONS}}, + Language = {{English}}, + Month = {{OCT}}, + Number = {{19-20}}, + Number-Of-Cited-References = {{12}}, + Pages = {{102-112}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {{Improving the Contrast Ratio of Red Pixels in Liquid-Crystal Displays by Synthesizing Synergists from an Anthraquinone Colorant}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285349800010}}, + Volume = {{533}}, + Year = {{2010}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/15421406.2010.526459%7D}} + +@article{Zha11, + Abstract = {{Reported previously by our group, one-pot cycloaddition using + naphthoquinone, sodium azide and alkyl halides can lead to the + formation of both 1-alkyl-1H- and + 2-alkyl-2H-naphtho{[}2,3-d]triazole-4,9-diones. Herein, the effect of + leaving group and additive in dictating the selectivity between the + formation of 1-alkyl-1H- and 2-alkyl-2H-naphtho{[}2,3-d] + triazole-4,9-diones has been further investigated. In the process of + investigating the factors that control the selectivity and the + biological activity associated with these two compounds, a novel class + of antibacterial cationic anthraquinone analogs has been developed. + Although these compounds are structurally similar, different + antibacterial profiles are noted. One lead compound, 4e manifests high + potency (MIC < 1 mu g/mL) and selectivity against Gram positive (G+) + pathogens including methicillin-resistant Staphylococcus aureus (MRSA) + while exerting only modest activity against Gram negative (G-) + bacteria. Other lead compounds (4f and 4g) exhibit broad antibacterial + activity including MRSA and vancomycin-resistant Enterococcus faecalis + (VRE) that is comparable to other commercially available cationic + antiseptic chemicals. This unique difference in antibacterial profile + may pave the way for the development of new therapeutic agents. (C) + 2010 Elsevier Ltd. All rights reserved.}}, + Address = {{THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}}, + Affiliation = {{Chang, CWT (Reprint Author), Utah State Univ, Dept Chem \& Biochem, 0300 Old Main Hill, Logan, UT 84322 USA. {[}Zhang, Jianjun; Redman, Nathan; Litke, Anthony Phillip; Chan, Ka Yee; Chang, Cheng-Wei Tom] Utah State Univ, Dept Chem \& Biochem, Logan, UT 84322 USA. {[}Zeng, Jia; Zhan, Jixun] Utah State Univ, Dept Biol Engn, Logan, UT 84322 USA.}}, + Author = {Zhang, Jianjun and Redman, Nathan and Litke, Anthony Phillip and Zeng, Jia and Zhan, Jixun and Chan, Ka Yee and Chang, Cheng-Wei Tom}, + Author-Email = {{tom.chang@usu.edu}}, + Date-Added = {2011-03-08 16:05:32 +0100}, + Date-Modified = {2011-03-08 16:05:52 +0100}, + Doc-Delivery-Number = {{700GA}}, + Doi = {{10.1016/j.bmc.2010.11.001}}, + Funding-Acknowledgement = {{Department of Chemistry and Biochemistry, Utah State University }}, + Funding-Text = {{We acknowledge the support from Department of Chemistry and Biochemistry, Utah State University.}}, + Issn = {{0968-0896}}, + Journal = {Bioorg. Med Chem.}, + Journal-Iso = {{Bioorg. Med. Chem.}}, + Keywords = {{Antibacterials; Antibiotics; Anthraquinone derivatives}}, + Keywords-Plus = {{QUATERNARY AMMONIUM-COMPOUNDS; LEAVING GROUP ABILITY; CLOSTRIDIUM-DIFFICILE; STAPHYLOCOCCUS-AUREUS; DERIVATIVES; RESISTANCE; INHIBITORS; AGENTS; NAPHTHAZARINS; DAUNORUBICIN}}, + Language = {{English}}, + Month = {{JAN 1}}, + Number = {{1}}, + Number-Of-Cited-References = {{33}}, + Pages = {{498-503}}, + Publisher = {{PERGAMON-ELSEVIER SCIENCE LTD}}, + Subject-Category = {{Biochemistry \& Molecular Biology; Chemistry, Medicinal; Chemistry, Organic}}, + Times-Cited = {{0}}, + Title = {{Synthesis and antibacterial activity study of a novel class of cationic anthraquinone analogs}}, + Type = {{Article}}, + Unique-Id = {{ISI:000285724800050}}, + Volume = {{19}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.bmc.2010.11.001%7D}} + +@article{Wer11, + Abstract = {{Non-lethal alternatives are needed to manage bird damage to + confectionery and oilseed sunflower crops (Helianthus annuus). + Ring-necked pheasants (Phasianus colchicus) can cause localized damage + to newly planted sunflower, and blackbirds (Icterids) damage ripening + sunflower annually in the United States of America. We conducted seed + germination experiments, a repellent efficacy study with ring-necked + pheasants and Avipel (R) repellent (a.i. 50\% 9,10-anthraquinone), and + laboratory and field efficacy studies with common grackles (Quiscalus + quiscula) and Avipel (R)-treated confectionery sunflower. Compared to + the germination of seeds not treated with anthraquinone, we observed no + negative effects of up to 12,223 ppm, 14,104 ppm, and 11,569 ppm + anthraquinone seed treatments for germination of confectionery + sunflower, oilseed sunflower, and canola seeds, respectively. Pheasants + avoided emergent sunflower seedlings (12 days post-planting) from + 15,800 ppm anthraquinone seed treatments during a caged preference test + (P = 0.045). We observed a positive concentration-response relationship + (P = 0.001) and predicted a threshold concentration (i.e., 80\% + repellency) of 9200 ppm anthraquinone for common grackles offered + Avipel (R)-treated confectionery sunflower seeds. Grackles also + reliably discriminated between untreated sunflower and seeds treated + with 1300 ppm anthraquinone in captivity (P < 0.001). During our field + efficacy study for ripening confectionery sunflower, we observed 18\% + damage among anthraquinone-treated enclosures and 64\% damage among + untreated enclosures populated with common grackles (P < 0.001). + Harvested seed mass averaged 2.54 kg (dry weight) among treated + enclosures and 1.24 kg among untreated enclosures (P < 0.001). Our + laboratory and field efficacy data provide a reliable basis for + planning future field applications of anthraquinone-based repellents + for protection of sunflower crops. Supplemental field efficacy studies + are necessary for development of an effective avian repellent and + management of avian depredation of ripening agricultural crops, + including oilseed sunflower. Published by Elsevier B.V.}}, + Address = {{PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}}, + Affiliation = {{Werner, SJ (Reprint Author), Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, 4101 LaPorte Ave, Ft Collins, CO 80521 USA. {[}Werner, Scott J.; Carlson, James C.; Pettit, Susan E.; Tupper, Shelagh K.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Ft Collins, CO 80521 USA. {[}Linz, George M.] Anim \& Plant Hlth Inspect Serv, USDA, Wildlife Serv, Natl Wildlife Res Ctr, Bismarck, ND 58501 USA. {[}Santer, Michele M.] Arkion Life Sci, New Castle, DE 19720 USA.}}, + Author = {Werner, Scott J. and Linz, George M. and Carlson, James C. and Pettit, Susan E. and Tupper, Shelagh K. and Santer, Michele M.}, + Author-Email = {{Scott.J.Werner@aphis.usda.gov}}, + Date-Added = {2011-03-08 16:02:59 +0100}, + Date-Modified = {2011-03-08 16:03:41 +0100}, + Doc-Delivery-Number = {{717QX}}, + Doi = {{10.1016/j.applanim.2010.11.010}}, + Funding-Acknowledgement = {{National Sunflower Association (Mandan, ND, USA) ; North Dakota Oilseed Council (Mandan, ND, USA) }}, + Funding-Text = {{This research was supported by the National Sunflower Association (Mandan, ND, USA). Our field efficacy study was partially funded by the North Dakota Oilseed Council (Mandan, ND, USA). Our germination and feeding experiments were conducted with Avipel (R) repellent (Arkion (R) Life Sciences, New Castle, DE, USA). Corporate collaborations do not imply endorsement by the United States Department of Agriculture. We appreciate the National Wildlife Research Center animal care staff that provided daily care of all birds throughout quarantine and holding for our repellent efficacy studies. We thank M. Klosterman, A. Slowik, and M. Strassburg for their dedicated assistance as we established our 2009 sunflower field enclosures. We also thank S.B. Canavelli, D.A. Goldade, B.A. Kimball, LA, Orduna, E.N. Rodriguez, and M.E. Tobin for constructive feedback from their review of our manuscript.}}, + Issn = {{0168-1591}}, + Journal = {Appl. Anim. Behav. Sci.}, + Journal-Iso = {{Appl. Anim. Behav. Sci.}}, + Keywords = {{Chemical repellent; Confectionery sunflower; Helianthus annuus; Oilseed sunflower; Phasianus colchicus; Quiscalus quiscula}}, + Keywords-Plus = {{REDUCE BLACKBIRD DAMAGE; NEWLY PLANTED RICE; REGISTERED PESTICIDES; CAFFEINE}}, + Language = {{English}}, + Month = {{JAN 31}}, + Number = {{2-4}}, + Number-Of-Cited-References = {{26}}, + Pages = {{162-169}}, + Publisher = {{ELSEVIER SCIENCE BV}}, + Subject-Category = {{Agriculture, Dairy \& Animal Science; Behavioral Sciences; Veterinary Sciences}}, + Times-Cited = {{0}}, + Title = {{Anthraquinone-based bird repellent for sunflower crops}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287063600013}}, + Volume = {{129}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.applanim.2010.11.010%7D}} + +@article{Pal11, + Abstract = {{The electrochemical copolymerization of aniline (ANI) with + 1-amino-9,10-anthraquinone (1-AAQ) was carried out in 4 M sulfuric acid + by potential cycling in the potential range of -0.1 V to 1.3 V vs. SCE. + Copolymer films were grown from different feed ratios of ANI and 1-AAQ + (0.2:0.8, 0.4:0.6, 0.5:0.5, 0.6:0.4, 0.8:0.2) on a glassy carbon + electrode (GCE). Studies on the effect of scan rate on the conductivity + of the copolymer film confirmed the formation of a stable conducting + copolymer film. The FTIR spectrum recorded for the copolymer film + provides concrete evidence of copolymer formation, since it indicates + the presence of quinone units in the copolymer backbone. XRD data + (particle size: 47 nm) and SEM (grain size: 100 nm) micrographs provide + a clear picture of the nano-sized polymeric particles formed. It is + envisaged that the newly reported copolymer could be a useful material + for performing the catalytic reduction of oxygen in an acidic medium-a + useful process for fuel cell applications.}}, + Address = {{VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS}}, + Affiliation = {{Manisankar, P (Reprint Author), Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India. {[}Palaniappan, Subramanian; Manisankar, Paramasivam] Alagappa Univ, Sch Chem, Dept Ind Chem, Karaikkudi 630003, Tamil Nadu, India.}}, + Author = {Palaniappan, Subramanian and Manisankar, Paramasivam}, + Author-Email = {{pms11@rediffmail.com}}, + Date-Added = {2011-03-08 16:00:25 +0100}, + Date-Modified = {2011-03-08 16:00:38 +0100}, + Doc-Delivery-Number = {{723KW}}, + Doi = {{10.1007/s10965-010-9420-6}}, + Funding-Acknowledgement = {{CSIR, New Delhi ; University Grants Commission, New Delhi, India }}, + Funding-Text = {{One of the authors, SP.Palaniappan, would like to thank CSIR, New Delhi for providing a Senior Research Fellowship (vide CSIR letter no. 9/688(011)/9-EMR-I dt. 23.04.2009), and P. Manisankar would like to place on record his sincere thanks to the University Grants Commission, New Delhi, India, for the financial support extended to the Department of Industrial Chemistry through the SAP scheme.}}, + Issn = {{1022-9760}}, + Journal = {J. Polym. Res.}, + Journal-Iso = {{J. Polym. Res.}}, + Keywords = {{1-Amino-9,10-anthraquinone; Electropolymerization; Cyclic voltammetry; X-ray diffraction; Copolymer}}, + Keywords-Plus = {{O-TOLUIDINE; DECAVANADIUM COMPLEX; POLYANILINE BLENDS; OXYGEN REDUCTION; CHARGE-TRANSFER; ANILINE; POLYMERS; ACID; FILMS; ELECTROPOLYMERIZATION}}, + Language = {{English}}, + Month = {{MAR}}, + Number = {{2}}, + Number-Of-Cited-References = {{50}}, + Pages = {{311-317}}, + Publisher = {{SPRINGER}}, + Subject-Category = {{Polymer Science}}, + Times-Cited = {{0}}, + Title = {{Electrochemical synthesis and characterization of poly(aniline-co-1-amino-9,10-anthraquinone), a nanosized conducting copolymer}}, + Type = {{Article}}, + Unique-Id = {{ISI:000287506400019}}, + Volume = {{18}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s10965-010-9420-6%7D}} + +@article{Iwa11, + Abstract = {{Attractive correlations among molecular structures, solubilities in + fluorinated media, thermal properties and absorption spectra of several + anthraquinone dichroic dyes with phenylthio and/or anilino groups were + investigated. These dyes are classifiable into three types from the + viewpoint of correlations between thermal properties and solubilities. + The first group consists of hardly soluble anthraquinone dyes with the + same phenylthio groups at positions 1 and 5. They have large enthalpy + of fusions (94-127 kg/kJ) which induce strong interactions among dye + molecules. The second group consists of dyes with two different + phenylthio groups at positions 1 and 5. They have smaller enthalpy of + fusions (around 60 kg/kJ) and can be solved in the cases of some + combinations of phenylthio groups. The third group consists of dyes + with two different phenylthio groups and one of them has a + trifluoromethyl group at a meta position. They have very low enthalpy + of fusions (2.8-22.8 kg/kJ) and their solubilities are very large even + at low temperatures. The difference between the solubility in + fluorinated liquid crystals and in fluorinated solvents suggests that + dyes in liquid crystal phase have specific solvation forms that are + different from those in isotropic phase.}}, + Address = {{4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND}}, + Affiliation = {{Iwanaga, H (Reprint Author), Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan. {[}Iwanaga, Hiroki; Aiga, Fumihiko] Toshiba Co Ltd, Corp Res \& Dev Ctr, Kawasaki, Kanagawa 210, Japan.}}, + Author = {Iwanaga, Hiroki and Aiga, Fumihiko}, + Author-Email = {{hiroki.iwanaga@toshiba.co.jp}}, + Date-Added = {2011-03-08 15:57:41 +0100}, + Date-Modified = {2011-03-08 15:59:17 +0100}, + Doc-Delivery-Number = {{722BT}}, + Doi = {{10.1080/02678292.2010.531149}}, + Issn = {{0267-8292}}, + Journal = {Liq. Cryst.}, + Journal-Iso = {{Liq. Cryst.}}, + Keywords = {{dichroic dye; anthraquinone dye; solubility; thermal property}}, + Keywords-Plus = {{LIQUID-CRYSTAL DISPLAYS; ORDER PARAMETERS; HOST; MIXTURES}}, + Language = {{English}}, + Number = {{2}}, + Number-Of-Cited-References = {{22}}, + Pages = {{135-148}}, + Publisher = {{TAYLOR \& FRANCIS LTD}}, + Subject-Category = {{Crystallography}}, + Times-Cited = {{0}}, + Title = {Correlations among molecular structures, solubilities in fluorinated media, thermal properties and absorption spectra of anthraquinone dichroic dyes with phenylthio and/or anilino groups}, + Type = {{Article}}, + Unique-Id = {{ISI:000287405700002}}, + Volume = {{38}}, + Year = {{2011}}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/02678292.2010.531149%7D}} + +@book{Hun03, + Address = {Weinheim}, + Author = {Hunger, K.}, + Date-Added = {2011-03-08 10:08:00 +0100}, + Date-Modified = {2011-11-02 14:19:54 +0100}, + Publisher = {Wiley-VCH}, + Title = {Industrial Dyes}, + Year = {2003}} + +@article{Mar07, + Author = {Mardyukov, A. and Sanchez-Garcian E. and Rodziewicz, P. and Doltsinis, N. 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Ed.}, + Pages = {7346--7349}, + Title = {Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations}, + Volume = {49}, + Year = {2010}} + +@article{Sun10, + Author = {Sun, J. and Bousquet, D. and Forbert, H. and Marx, D.}, + Date-Added = {2011-03-01 14:58:53 +0100}, + Date-Modified = {2011-03-09 15:49:12 +0100}, + Journal = {J. Chem. Phys.}, + Pages = {114508}, + Title = {Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics}, + Volume = {133}, + Year = {2010}} + +@article{Per, + Date-Added = {2011-02-28 09:35:28 +0100}, + Date-Modified = {2011-02-28 09:35:46 +0100}} + +@article{Gue10, + Author = {Guerchais, V. and Ordonneau, L. and Le Bozec, H.}, + Date-Added = {2011-02-28 08:52:53 +0100}, + Date-Modified = {2011-02-28 08:53:36 +0100}, + Journal = {Coord. Chem. 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Cordaro}, + Date-Added = {2011-01-26 14:52:46 +0100}, + Date-Modified = {2015-03-18 13:53:34 +0000}, + Doi = {10.1063/1.3025924}, + Eid = {214703}, + Journal = JCP, + Keywords = {charge exchange; coupled cluster calculations; density functional theory; dyes; excited states; HF calculations; molecular moments; oscillator strengths}, + Numpages = {8}, + Pages = {214703}, + Publisher = {AIP}, + Title = {Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study}, + Url = {http://link.aip.org/link/?JCP/129/214703/1}, + Volume = {129}, + Year = {2008}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/129/214703/1}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3025924}} + +@article{Kob03, + Author = {Kobatake, S. and Irie, M.}, + Date-Added = {2011-01-25 10:40:29 +0100}, + Date-Modified = {2011-01-25 10:40:29 +0100}, + Journal = {Tetrahedron}, + Pages = {8359--8364}, + Title = {Synthesis and Photochromic Reactivity of a Diarylethene Dimer Linked by a Phenyl Group}, + Volume = 59, + Year = 2003} + +@article{Tom04, + Author = {Tomari, A. and Yamaguchi, T. and Sakamoto, N. and Fujita, Y. and Irie, M.}, + Date-Added = {2011-01-24 08:05:43 +0100}, + Date-Modified = {2011-01-24 08:06:54 +0100}, + Journal = {Chem. 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These calculations confirmed that the trans-cisoid conformation corresponds to a minimum (no imaginary frequency) whereas the trans-transoid conformation is unstable (one imaginary frequency).}} + +@article{Hig02, + Author = {Higashiguchi, K. and Matsuda, K. and Matsuo, M. and Yamada, T. and Irie, M.}, + Date-Added = {2011-01-18 17:15:07 +0100}, + Date-Modified = {2011-01-18 17:15:07 +0100}, + Journal = JPPA, + Pages = {141--146}, + Title = {Photochromic reactivity of a dithienylethene dimer}, + Volume = {152}, + Year = 2002} + +@article{Yum07, + Author = {Yum, J.-H. and Walter, P. and Huber, S. and Rentsch, D. and Geiger, T. and Nuesch, F. and DeAngelis, F. and Gratzel, M. and Nazeeruddin, M.K.}, + Date-Added = {2011-01-17 14:21:48 +0100}, + Date-Modified = {2011-01-17 14:21:48 +0100}, + Journal = JACS, + Number = {34}, + Pages = {10320-10321}, + Title = {Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye}, + Volume = {129}, + Year = {2007}} + +@article{Tsu09b, + Author = {Tsuji, Y. and Staykov, A. and Yoshizawa, K.}, + Date-Added = {2011-01-17 14:18:09 +0100}, + Date-Modified = {2011-01-17 14:18:09 +0100}, + Journal = JPCC, + Pages = {21477--21483}, + Title = {Orbital Control of the Conductance Photoswitching in Diarylethene}, + Volume = 113, + Year = 2009} + +@article{Per09c, + Author = {Perrier, A. and Maurel, F. and Perp\`ete, E. 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H.}, + Journal = JCP, + Pages = {3592--3603}, + Title = {Electron correlation effects on the static longitudinal second hyperpolarizability of polymeric chains. M{\o}ller-Plesset perturbation theory investigation of hydrogen model chains}, + Volume = 105, + Year = 1996} + +@article{Cha96c, + Author = {Champagne, B. and Mosley, D. H. and Fripiat, J. G. and Andr\'e, J. M.}, + Journal = PRB, + Pages = {2381--2389}, + Title = {Ab initio investigation of the electronic properties of planar and twisted polyparaphenylenes}, + Volume = 54, + Year = 1996} + +@article{Cha96d, + Author = {Champagne, B. and Andr\'e, J. M. and \"Ohrn, Y.}, + Journal = IJQC, + Pages = {811--821}, + Title = {Ab initio dynamic polaruzabilities of polymer 1. Hydrogen chain model}, + Volume = 57, + Year = {1996}} + +@article{Cha96e, + Author = {Champagne, B. and Mosley, D. H. Andr\'e, J. M. and Fripiat, J. 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M.}, + Journal = IJQC, + Pages = {751--761}, + Title = {Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: an ab initio tdhf oligomeric approach}, + Volume = 70, + Year = 1998} + +@article{Cha98b, + Author = {Champagne, B. and Mennucci, B. and Cossi, M. and Cammi, R. and Tomasi, J.}, + Journal = CP, + Pages = {153--163}, + Title = {An ab intio time dependent hartree-fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum approach}, + Volume = 238, + Year = 1998} + +@article{Cha98c, + Author = {Champagne, B. and Kirtman, B.}, + Journal = JCP, + Pages = {6450}, + Volume = 108, + Year = 1999} + +@article{Cha98d, + Author = {Champagne, B. and Perp\`ete, E. A. and Legrand, T. and Jacquemin, D. and Andr\'e, J. M.}, + Journal = Faraday, + Pages = {1547--1553}, + Volume = 94, + Year = 1998} + +@article{Cha98e, + Author = {Champagne, B. and Legrand, T. and Perp\`ete, E. A and Quinet, O. and Andr\'e, J. M.}, + Journal = {Coll. Czech. Chem. Comm.}, + Pages = {1295--1308}, + Volume = 63, + Year = 1998} + +@article{Cha98f, + Author = {Champagne, B. and Perp\`ete, E. A and van Gisbergen, S.J.A. and Baerends, E. J. and Snijders, J. G. and Soubra-Ghaoui, C. and Robins, K.A. and Kirtman, B.}, + Journal = JCP, + Pages = {10489--10498}, + Title = {Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains}, + Volume = 109, + Year = 1998} + +@article{Cha99a, + Author = {Champagne, B. and Kirtman, B.}, + Journal = CP, + Pages = {213--226}, + Volume = 245, + Year = 1999} + +@article{Cha99b, + Author = {Champagne, B. and Perp\`ete, E. 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L.}, + Journal = IJQC, + Pages = {593--606}, + Volume = {S24}, + Year = 1990} + +@article{Fri94, + Author = {Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.}, + Date-Modified = {2011-11-02 12:02:05 +0100}, + Journal = JPC, + Pages = {11623--11627}, + Title = {Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields}, + Volume = {98}, + Year = 1994} + +@book{Fri95, + Address = {Carnegie-Mellon University, Pittsburg, PA}, + Author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Gill, P. M. W. and Johnson, B. G. and Robb, M. A. and Cheeseman, J. R. and Keith, T. and Petersson, G. A. and Montgomery, J. A. and Raghavachari, K. and Al-Laham, M. A. and Zakrzewski, V. G. and Ortiz, J. V. and Foresman, J. B. and Cioslowski, J. and Stefanov, B. B. and Nanayakkara, A. and Challacombe, M. and Peng, C. Y. and Ayala, P. Y. and Chen, W. and Wong, M. W. and Andres, J. L. and Replogle, E. S. and Gomperts, R. and Martin, R. L. and Fox, D. J. and Binkley, J. S. and Defrees, D. J.. and Baker, J. and Stewart, J. P. and Head-Gordon, M. and Gonzalez, C. and Pople, J. A.}, + Publisher = {Gaussian Inc.}, + Title = {GAUSSIAN 94, Revision A.}, + Year = 1995} + +@book{Fri98, + Address = {Pittsburg, PA}, + Author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Scuseria, G. E. and Robb, M. A. and Cheeseman, J. R. and Zakrezewski, V. G. and Montgomery, J. A. and Stratmann, R. E. and Burant, J. C. and Dapprich, S. and Millam, J. M. and Daniels, A. D. and Kudin, K. N. and Strain, M. C. and Farkas, O. and Tomasi, J. and Barone, V. and Cossi, M. and Cammi, R. and Mennucci, B. and Pomelli, C. and Adamo, C. and Clifford, S. and Ochterski, J. and Petersson, G. A. and Ayala, P. Y. and Cui, Q. and Morokuma, K. and Malick, D. K. and Rabuck, A. D. and Raghavachari, K. and Foresman, J. B. and Cioslowski, J. and Ortiz, J. V. and Stefanov, B. B. and Liu, G. and Liashenko, A. and Piskorz, P. and Komaromi, I. and Gomperts, R. and Martin, R. L. and Fox, D. J. and Keith, T. and Al-Laham, M. A. and Peng, C. Y. and Nanayakkara, A. and Gonzalez, C. and Challacombe, M. and Gill, P. M. W. and Johnson, B. G. and Chen, W. and Wong, M. W. and Andres, J. L. and Head-Gordon, M. and Repolgle, E. S. and Pople, J. A.}, + Publisher = {Gaussian Inc.}, + Title = {GAUSSIAN 98, Revision A.11}, + Year = 1998} + +@misc{Fri03a, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT}, + Title = {Gaussian 03, \uppercase{R}evisions \uppercase{D}.02 and \uppercase{E}.01}, + Year = {2004}} + +@misc{Fri03b, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and G. Scalmani and K. N. Kudin and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and X. Li and H. P. Hratchian and J. E. Peralta and A. F. Izmaylov and E. Brothers and V. Staroverov and R. Kobayashi and J. Normand and J. C. Burant and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and W. Chen and M. W. Wong and J. A. Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT}, + Title = {Gaussian DV, \uppercase{R}evision \uppercase{F}.01}, + Year = {2008}} + +@misc{Fri03jcp, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. 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Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004 and 2005}, + Title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02 and Gaussian DVP, \uppercase{R}evision \uppercase{E}.05}} + +@article{Fri03, + Author = {Frigoli, M. and Pimienta, V. and Moustrou, C. and Samat, A. and Guglielmetti, R. and Aubard, J. and Maurel, F. and Micheau, J. C.}, + Journal = {Photochem. Photobiol. Sci.}, + Pages = {888--892}, + Title = {Continuous irradiation and flash-photolysis studies of new[3H]naphtho[2,1-b]pyrans linked by covalent bonds to oligothiophene units. Effect of thiophene substituents on the photochromism}, + Volume = 2, + Year = 2003} + +@article{Fri04, + Author = {Frigoli, M. and Mehl, G. H.}, + Journal = {Chem. Commun.}, + Pages = {818--819}, + Year = 2004} + +@article{Fri04b, + Author = {Frigoli, M. and Mehl, G. H.}, + Journal = {Chem. Eur. J.}, + Pages = {5243--5250}, + Volume = 10, + Year = 2004} + +@article{Fri05, + Author = {Frigoli, M. and Mehl, G. H.}, + Journal = ACIE, + Pages = {5048--5052}, + Title = {Multiple Addressing in a Hybrid Biphotochromic System}, + Volume = 44, + Year = 2005} + +@misc{FriDV, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. 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T. and Carli, S. and Ghirotti, M. and Chiorboli, C. and Ravaglia, M. and Garavellli, M. and Scandola, F.}, + Journal = JACS, + Pages = {7286--7299}, + Title = {Triplet Pathways in Diarylethene Photochromism: Photophysical and Computational Study of Dyads Containing Ruthenium(II) Polypyridine and 1,2-Bis(2-methylbenzothiophene-3-yl)maleimide Units}, + Volume = 130, + Year = 2008} + +@article{Inf03, + Author = {Infante, I. and Lelj, F.}, + Journal = CPL, + Pages = {308--318}, + Volume = 367, + Year = 2003, + Bdsk-File-1 = {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}} + +@article{Ing06, + Author = {Ingrosso, F. and Ladanyi, B. M. and Mennucci, B. and Scalmani, G.}, + Date-Modified = {2015-10-19 08:32:12 +0000}, + Journal = JPCB, + Pages = {4953--4962}, + Title = {Solvation of coumarin 153 in supercritical fluoroform}, + Volume = 110, + Year = 2006} + +@article{Iri88, + Author = {Irie, M. and Mohri, M.}, + Date-Modified = {2011-01-17 15:02:22 +0100}, + Journal = JOC, + Pages = {803--808}, + Title = {Thermally irreversible photochromic systems. Reversible photocyclization of diarylethene derivative}, + Volume = 53, + Year = 1988} + +@article{Iri89, + Author = {Irie, M.}, + Journal = {Jap. J. Appl. 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Bull.}, + Pages = {1337--1339}, + Title = {Synthesis and photochromic properties of 1,2-dihetarylethenes with 1,2-dioxole- and 1,3-oxazole-2-thione bridges}, + Volume = 54, + Year = 2005} + +@article{Iwa92, + Author = {Iwata, S. and Ishihara, Y. and Qian, C. P. and Tanaka, I.}, + Journal = JOC, + Pages = {3726--3727}, + Volume = 57, + Year = 1992} + +@article{Izm59, + Author = {Izmail'skii, V. A. and Nuridzhanyan, K. A}, + Journal = {Dok. Akad. Nauk. SSSR}, + Pages = {1053--1056}, + Title = {Absorption spectra of derivatives of 4-nitrodiphenylamine. Effect of electron donor groups in meta position and of alkylation of the NH group.}, + Volume = 129, + Year = 1959} + +@article{Izm60, + Author = {Izmail'skii, V. A. and Nuridzhanyan, K. A}, + Journal = {Dokl. Akad. Nauk. SSSR}, + Pages = {594--597}, + Title = {Absorption spectra of 4-nitrodiphenylamine derivatives. Role of the NH group as an insulator of optical conjugation in diphenylamine derivatives}, + Volume = 133, + Year = 1960} + +@article{Jac95, + Author = {Jacquemin , D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Chem. Phys.}, + Pages = 107, + Volume = 197, + Year = 1995} + +@article{Jac96a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {Chem. Phys.}, + Pages = {217--228}, + Title = {Exploratory Pariser-Parr-Pople investigation of the static longitudinal first hyperpolarizability of polymethineimine chains}, + Volume = {213}, + Year = 1996} + +@article{Jac96b, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Synth. Met.}, + Pages = {205}, + Title = {Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups}, + Volume = {80}, + Year = 1996} + +@article{Jac97a, + Author = {Jacquemin, D. and Morales, J. A. and Deumens, E. and \"Ohrn, Y.}, + Journal = JCP, + Pages = {6146--6155}, + Volume = {107}, + Year = 1997} + +@article{Jac97b, + Author = {Jacquemin, D. and Champagne, B. and Kirtman, B.}, + Journal = JCP, + Pages = {5076--5087}, + Title = {Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. 2. Effects of conformation and of substitution by donor/acceptor end groups.}, + Volume = {107}, + Year = {1997}} + +@article{Jac97c, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = THEO, + Pages = {69--79}, + Title = {Static first hyperpoalrizability of small all-trans polymethineimine oligomers. Basis set and electron correlation effects}, + Volume = {425}, + Year = 1998} + +@article{Jac97d, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Int. J. Quantum Chem.}, + Pages = {679}, + Volume = {65}, + Year = 1997} + +@article{Jac98a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = CPL, + Pages = {24--30}, + Title = {M{\o}ller-Plesset evaluation of the static first hyperpolarizability of polymethineimine}, + Volume = {284}, + Year = 1998} + +@article{Jac98b, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {1023--1030}, + Volume = {108}, + Year = 1998} + +@article{Jac99b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = {J. Chem. Phys.}, + Pages = {5306--5323}, + Volume = {111}, + Year = 1999} + +@article{Jac99c, + Author = {Jacquemin, D.}, + Journal = {PolOpt, A CO code for optimizing the geometry of polymers}, + Year = 1999} + +@article{Jac99d, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = {J. Chem. Phys.}, + Pages = {5324--5330}, + Volume = {111}, + Year = 1999} + +@article{Jac99e, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = SM, + Pages = {490--491}, + Volume = {101}, + Year = 1999} + +@article{Jac00a, + Author = {Jacquemin, D. and Champagne, B. and Perp\`ete, E. and Luis, J. and Kirtman, B.}, + Journal = {in preparation}, + Year = 2000} + +@article{Jac00b, + Author = {Jacquemin, D. and Champagne, B. and H\"attig, C.}, + Journal = CPL, + Pages = {327--334}, + Title = {Correlated frequency-dependent electronic first hyperpolarizability of small push-pull conjugated chains}, + Volume = {319}, + Year = 2000} + +@article{Jac00c, + Author = {Jacquemin, D. and Beljonne, D. and Champagne, B. and Geskin, V. and Br\'edas, J. L. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {6766--6774}, + Title = {Analysis of the sign reversal of the second-order molecular polarizability of polymethineimine chains.}, + Volume = {115}, + Year = 2001} + +@article{Jac00d, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {863}, + Volume = {80}, + Year = 2000} + +@article{Jac01a, + Author = {Jacquemin, D. and Champagne, B. and Perp\`ete, E. A. and Luis, J. and Kirtman, B.}, + Journal = JPCA, + Pages = {9748--9755}, + Title = {Second-Order M{\o}ller-Plesset study of optimum chain length for total (electronic plus vibrational) $\beta$(-$\omega_s$, $\omega_1$, $\omega_2$) of a prototype push-pull polyene}, + Volume = {105}, + Year = 2001} + +@article{Jac01b, + Author = {Jacquemin, D. and Champagne, B.}, + Journal = IJQC, + Pages = {539--545}, + Volume = {85}, + Year = 2001} + +@misc{Jac01c, + Author = {Jacquemin, D.}, + Title = {DJPol, A CO code for evaluating the properties of stereoregular polymers.}, + Year = 2001} + +@article{Jac02a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M. and Deumens, E. and \"Ohrn, Y.}, + Journal = {J. Comput. Chem.}, + Pages = {1430--1444}, + Volume = {23}, + Year = 2002} + +@article{Jac02b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = {J. Chem. Phys.}, + Pages = {373-388}, + Volume = {118}, + Year = 2002} + +@article{Jac02c, + Author = {Jacquemin, D. and Fripiat, J. G. and Champagne, B.}, + Journal = IJQC, + Pages = {452--463}, + Volume = {89}, + Year = 2002} + +@article{Jac02d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B.}, + Journal = PCCP, + Pages = {432--440}, + Volume = {4}, + Year = 2002} + +@article{Jac02e, + Address = {Trivandrum, India}, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Champagne, B. and Andr\'e, J. M. and Kirtman, B.}, + Journal = {Recent Research Developments in Physical Chemistry}, + Pages = {145--165}, + Publisher = {Transworld Research Network}, + Title = {Ab initio investigations of polymethineimine chains for nonlinear optics}, + Volume = {6}, + Year = 2002} + +@article{Jac03a, + Author = {Jacquemin, D. and Champagne, B. and Andr\'e, J. M.}, + Journal = {Macromolecules}, + Pages = {3980--3985}, + Title = {Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine}, + Volume = {36}, + Year = 2003} + +@article{Jac03b, + Author = {Jacquemin, D. and Andr\'e, J. M. and Champagne, B.}, + Journal = JCP, + Pages = {3956--3965}, + Title = {Analytic ab initio determination of the IR intensities in stereoregular polymers}, + Volume = {118}, + Year = 2003} + +@article{Jac04a, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {500--506}, + Title = {Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04b, + Author = {Jacquemin, D. and Lambert, C. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {1009--1015}, + Volume = {37}, + Year = 2004} + +@article{Jac04c, + Author = {Jacquemin, D. and Quinet, O. and Champagne, B. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {9401--9409}, + Volume = {120}, + Year = 2004} + +@article{Jac04d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JCP, + Pages = {10317--10327}, + Volume = {120}, + Year = 2004} + +@article{Jac04e, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = {Macromolecules}, + Pages = {5040--5046}, + Volume = {37}, + Year = 2004} + +@article{Jac04f, + Author = {Jacquemin, D.}, + Journal = JPCA, + Pages = {9260--9266}, + Title = {First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers}, + Volume = {108}, + Year = 2004} + +@article{Jac04g, + Author = {Jacquemin, D. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {4389--4396}, + Title = {Geometry, Dipole Moment, Polarizability and First Hyperpolarizability of Polymethineimine: an Assessment of Electron Correlation Contributions}, + Volume = {121}, + Year = 2004} + +@article{Jac04h, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {xxxx--xxxx}, + Volume = {xxx}, + Year = 2004} + +@article{Jac04i, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = JPCA, + Pages = {9616--9624}, + Title = {An ab intio Investigation of the Structures and Properties of Polyaminoborane}, + Volume = {108}, + Year = 2004} + +@article{Jac04j, + Author = {Jacquemin, D. and Preat, J. and Charlot, M. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {1736--1743}, + Title = {Theoretical Investigation of Substituted Anthraquinone Dyes}, + Volume = {121}, + Year = 2004} + +@article{Jac04k, + Author = {Jacquemin, D. and Assfeld, X. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {13--17}, + Title = {Solvent Effects on the Geometry and First Hyperpolarizability of Polymethineimine}, + Volume = {710}, + Year = 2004} + +@misc{Jac05, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Note = {unpublished}} + +@article{Jac05a, + Author = {Jacquemin, D.}, + Journal = JCTC, + Pages = {307--314}, + Title = {Linear and NonLinear Optics Properties of Polyphosphazene/Polynitrile Copolymers}, + Volume = {1}, + Year = 2005} + +@article{Jac05b, + Author = {Jacquemin, D. and Medved', M. and Perp\`ete, E. A.}, + Journal = IJQC, + Pages = {226--234}, + Title = {Linear Phosphorus-Boron Chains : a Model System with Huge Electronic First Hyperpolarizability}, + Volume = {103}, + Year = 2005} + +@article{Jac05c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {376--381}, + Title = {Assessment of Recently Developed Density Functional Approaches for the Evaluation of the Bond Length Alternation in Polyacetylene}, + Volume = {405}, + Year = 2005} + +@article{Jac05d, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {429--433}, + Title = {Substitution Effects on the Visible Spectra of 1,4-diNHPh-9,10-anthraquinones}, + Volume = {405}, + Year = 2005} + +@article{Jac05f, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {254--259}, + Title = {A TD-DFT Study of the Absorption Spectra of Fast Dye Salts}, + Volume = {410}, + Year = 2005} + +@article{Jac05g, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {67--72}, + Title = {Theoretical Investigation of The Absorption Spectrum of Thioindigo Dyes}, + Volume = {731}, + Year = 2005} + +@article{Jac05h, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5734--5741}, + Title = {Second-Order M{\"o}ller-Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers}, + Volume = {109}, + Year = 2005} + +@article{Jac05i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Andr\'e, J. M.}, + Journal = IJQC, + Pages = {553--563}, + Title = {NLO Response of Polymethineimine and Polymethineimine/Polyacetylene Conformers: Assessment of Electron Correlation Effects}, + Volume = {105}, + Year = 2005} + +@article{Jac05j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {6380--6386}, + Title = {Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane / Polyphosphinoborane Copolymers}, + Volume = {109}, + Year = 2005} + +@article{Jac06a, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {074104}, + Title = {Substitution and Chemical Environment Effects on the Absorption Spectrum of Indigo}, + Volume = {124}, + Year = 2006} + +@article{Jac06b, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Fontaine, M. and Perp\`ete, E. A.}, + Journal = JACS, + Pages = {2072--2083}, + Title = {Thioindigo dyes: highly accurate visible spectra with TD-DFT}, + Volume = {128}, + Year = 2006} + +@article{Jac06c, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {529--533}, + Title = {The $n \rightarrow \pi^\star$ Transition in Nitroso Compounds : a TD-DFT Study}, + Volume = {420}, + Year = 2006} + +@misc{Jac06d, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Note = {in preparation}} + +@article{Jac06e, + Author = {Perp\`ete, E. A. and Wathelet, V. and Preat, J. and Lambert, C. and Jacquemin, D.}, + Journal = JCTC, + Pages = {434--440}, + Title = {Toward a Theoretical Quantitative Estimation of the max of Anthraquinones-Based Dyes}, + Volume = {2}, + Year = 2006} + +@article{Jac06f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {272--276}, + Title = {Absorption and emission spectra in gas-phase and solution using TD-DFT: formaldehyde and benzene as case studies}, + Volume = {421}, + Year = 2006} + +@article{Jac06g, + Author = {Jacquemin, D. and Femenias, A. and Chermette, H. and Ciofini, I. and Adamo, C. and Andr\'e, J. M. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {5952--5959}, + Title = {Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers}, + Volume = {110}, + Year = 2006} + +@article{Jac06h, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = JPCA, + Pages = {9145--9152}, + Title = {Ab Initio Investigation of the $n \rightarrow \pi^\star$ Transitions in Thiocarbonyl Dyes}, + Volume = {110}, + Year = 2006} + +@article{Jac06i, + Author = {Jacquemin, D. and Bouhy, M. and Perp\`ete, E. A.}, + Journal = JCP, + Pages = {204321}, + Title = {Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes}, + Volume = {124}, + Year = 2006} + +@article{Jac06j, + Author = {Jacquemin, D. and Preat, J. and Wathelet, V. and Perp\`ete, E. A.}, + Journal = CP, + Pages = {324--332}, + Title = {Time-Dependent Density Functional Theory Determination of the Absorption Spectra of Naphthoquinones}, + Volume = {328}, + Year = 2006} + +@article{Jac06k, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = CPL, + Pages = {147--152}, + Title = {Ab initio Calculations of the Colour of Closed-Ring Diarylethenes: TD-DFT Estimates for Molecular Switches.}, + Volume = {429}, + Year = 2006} + +@article{Jac06l, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Assfeld, X. and Ciofini, I. and Adamo, C.}, + Journal = JCP, + Pages = {164324}, + Title = {TD-DFT investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins}, + Volume = {125}, + Year = 2006} + +@article{Jac07a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Chermette, H. and Ciofini, I. and Adamo, C.}, + Journal = CP, + Pages = {79--85}, + Title = {Comparison of Theoretical Approaches for Computing the Bond Length Alternation of Polymethineimine}, + Volume = {332}, + Year = 2007} + +@article{Jac07b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {144105}, + Title = {An Assessment of the Efficiency of Long-Range Corrected Functionals for Some Properties of Large Compounds}, + Volume = {126}, + Year = 2007} + +@article{Jac07c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Medved', M. and Scalmani, G. and Frisch, M. J. and Kobayashi, R. and Adamo, C.}, + Journal = JCP, + Pages = {191108}, + Title = {First Hyperpolarizability of Polymethineimine with Long-Range Corrected Functionals}, + Volume = {126}, + Year = 2007} + +@article{Jac07d, + Author = {Jacquemin, D. and Assfeld, X. and Preat, J. and Perp\`ete, E. A.}, + Journal = {Mol. Phys.}, + Pages = {325--331}, + Title = {Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones}, + Volume = {105}, + Year = 2007} + +@article{Jac07e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Vydrov, O. A. and Scuseria, G. E. and Adamo, C.}, + Date-Modified = {2017-05-22 14:57:20 +0000}, + Journal = JCP, + Pages = {094102}, + Title = {Assessment of Long-Range Corrected Functionals Performance for $n \rightarrow \pi^\star$ Transitions in Organic Dyes}, + Volume = {127}, + Year = 2007} + +@article{Jac07f, + Author = {Jacquemin, D. and Wathelet, V. and Preat, J. and Perp\`ete, E. A.}, + Journal = {SpectroChim. Acta A}, + Pages = {334--341}, + Title = {Ab initio tools for the accurate prediction of the visible spectra of anthraquinones}, + Volume = {67}, + Year = 2007} + +@article{Jac07g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Assfeld, X. and Scalmani, G. and Frisch, M. J. and Adamo, C.}, + Journal = CPL, + Pages = {208--212}, + Title = {The Geometries, Absorption and Fluorescence Wavelengths of Solvated Fluorescent Coumarins : a CIS and TD-DFT Comparative Study}, + Volume = {438}, + Year = 2007} + +@article{Jac07i, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = THEO, + Pages = {31--34}, + Title = {On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study}, + Volume = {804}, + Year = 2007} + +@article{Jac07j, + Author = {Jacquemin, D. and Perp\`ete, E. A.}, + Journal = {C. R. Chimie}, + Pages = {1227--1233}, + Title = {Evaluation ab initio de la couleur de diaryl\'th\`enes pr\'esentant un pont mal\'eimide}, + Volume = {10}, + Year = 2007} + +@article{Jac08, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Date-Modified = {2018-04-23 13:19:32 +0000}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional Versus Long-Range Hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Date-Modified = {2018-04-23 13:19:29 +0000}, + Journal = JCTC, + Pages = {123--135}, + Title = {TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional Versus Long-Range Hybrids}, + Volume = {4}, + Year = 2008} + +@article{Jac08c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = TCA, + Pages = {405--410}, + Title = {On the TD-DFT UV/vis spectra accuracy: the azoalkanes}, + Volume = {120}, + Year = 2008} + +@article{Jac08d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JPCA, + Pages = {794--796}, + Title = {A fast and reliable theoretical determination of pK$^*_a$ for photoacids}, + Volume = {112}, + Year = 2008} + +@article{Jac08e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Scuseria, G. E. and Ciofini, I. and Adamo, C.}, + Journal = CPL, + Pages = {226--229}, + Title = {Extensive TD-DFT Investigation of the First Electronic Transition in Substituted Azobenzenes}, + Volume = {465}, + Year = 2008} + +@article{Jac08f, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Adamo, C.}, + Journal = THEO, + Pages = {123--127}, + Title = {Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene}, + Volume = {863}, + Year = 2008} + +@article{Jac08g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCC, + Pages = {921--925}, + Title = {Revisiting the Relationship Between the Bond Length Alternation and the First Hyperpolarizability with Range-Separated Hybrid Functionals}, + Volume = {29}, + Year = 2008} + +@article{Jac08h, + Author = {Jacquemin, D. and Lewalle, A. and Perp\`ete, E. A.}, + Date-Modified = {2011-03-11 21:17:28 +0100}, + Journal = CPL, + Pages = {91--95}, + Title = {Modelling the acidochromism of pyridylazulenes}, + Volume = {457}, + Year = 2008} + +@article{Jac09a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = ACR, + Pages = {326--334}, + Title = {Accurate Simulation of Optical Properties in Dyes}, + Volume = {42}, + Year = 2009} + +@article{Jac09b, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Laurent, A. D. and Assfeld, X. and Adamo, C.}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1258--1262}, + Title = {Spectral Properties of Self-Assembled Squaraine-Tetralactam: a Theoretical Assessment}, + Volume = {11}, + Year = 2009} + +@article{Jac09c, + Author = {Jacquemin, D. and Wathelet, V. and Perp\`ete, E. A. and Adamo, C.}, + Journal = JCTC, + Pages = {2420--2435}, + Title = {Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules}, + Volume = {5}, + Year = 2009} + +@article{Jac09d, + Author = {Jacquemin, D. and Laurent, A. D. and Perp\`ete, E. A and Andr\'e, J. M.}, + Date-Modified = {2013-11-13 17:52:45 +0000}, + Journal = IJQC, + Pages = {3506--3515}, + Title = {An Ab Initio Simulation of the UV/Visible Spectra of $N$-Benzylideneaniline Dyes}, + Volume = {109}, + Year = 2009} + +@article{Jac09e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10a, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {434--438}, + Title = {Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes}, + Volume = {1}, + Year = {2010}} + +@article{Jac10b, + Author = {Jacquemin, D. and Michaux, C. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = CPL, + Pages = {193--197}, + Title = {Photochromic Molecular Wires: Insights from Theory}, + Volume = {488}, + Year = {2010}} + +@article{Jac10c, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C.}, + Journal = JCTC, + Pages = {1532--1537}, + Title = {Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions}, + Volume = {6}, + Year = 2010} + +@article{Jac10d, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPCC, + Pages = {9489--9497}, + Title = {Doubly Closing or not ? Theoretical Analysis for Coupled Photochomes}, + Volume = {114}, + Year = 2010} + +@article{Jac10e, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = PCCP, + Pages = {7994--8000}, + Title = {TD-DFT Simulations of the Electronic Properties of Star-Shaped Photochromes}, + Volume = {12}, + Year = 2010} + +@article{Jac10f, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = CPL, + Pages = {67--71}, + Title = {Visible Spectrum of Naphthazarin Investigated Through Time-Dependent Density Functional Theory}, + Volume = {493}, + Year = 2010} + +@article{Jac10g, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Ciofini, I. and Adamo, C. and Valero, R. and Zhao, Y. and Truhlar, D. G.}, + Journal = JCTC, + Pages = {2071--2085}, + Title = {On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies}, + Volume = {6}, + Year = 2010} + +@article{Jac10h, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Journal = JPL, + Pages = {2104--2108}, + Title = {Simulation of the Properties of a Photochromic Triad}, + Volume = {1}, + Year = {2010}} + +@article{Jac10i, + Author = {Jacquemin, D. and Perp\`ete, E. A. and Maurel, F. and Perrier, A.}, + Date-Modified = {2011-07-07 11:15:53 +0200}, + Journal = PCCP, + Pages = {13144--13152}, + Title = {Hybrid Dithienylethene-Naphthopyran Multi-Addressable Photochromes: an Ab Initio Analysis}, + Volume = {12}, + Year = 2010} + +@article{Jac11b, + Author = {Jacquemin, D. and Adamo, C.}, + Date-Modified = {2011-05-16 12:51:26 +0200}, + Journal = {J. Chem. Theory Comput.}, + Pages = {369--376}, + Title = {Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks}, + Volume = {7}, + Year = {2011}} + +@article{Jac10k, + Author = {Jacquemin, D. and Peltier, C. and Ciofini, I.}, + Journal = JPCA, + Pages = {9579--9582}, + Title = {On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights}, + Volume = {114}, + Year = 2010} + +@article{Jac10l, + Author = {Jacquemin, D. and Preat, J. and Perp\`ete, E. A. and Adamo, C.}, + Journal = IJQC, + Pages = {2121--2129}, + Title = {Absorption Spectra of Recently-Synthesised Organic Dyes: a TD-DFT Study}, + Volume = {110}, + Year = 2010} + +@misc{Jac09x, + Note = {Jacquemin, D. \emph{et al.}, to be published.}} + +@article{Jae95, + Author = {Jaeger, R. and Lagowski, J. B. and Manners, I. and Vancso, G. J.}, + Journal = {Macromolecules}, + Pages = {539--546}, + Title = {Ab initio studies on the structuren conformation and chain flexibility of Halogenated polythyonilphosphazene}, + Volume = {28}, + Year = 1995} + +@article{Jae97, + Author = {Jaeger, R. and Vancso, G. J. and Gates, Ni. Y. and Manners, I.}, + Journal = {Macromolecules}, + Pages = {6869--6872}, + Title = {Chain flexibility and P-31 NMR spin-lattice relaxation measurements on melts of halogenated poly(thionylphosphazenes)}, + Volume = {30}, + Year = 1997} + +@article{Jae99, + Author = {Jaeger, R. and Debowski, M. and Manners, I. and Vancso, G. J.}, + Journal = {Inorg. Chem.}, + Pages = {1153--1159}, + Title = {Study of the Molecular Geometry, Electronic Structure and Thermal Stability of Phosphazene and Heterophosphazebe Rings with ab initio Molecular Orbitals Calculations}, + Volume = {38}, + Year = 1999} + +@article{Jaf58, + Author = {Jaff\'e, H. H. and Yeh, S. Y. and Gardner, R. W.}, + Date-Modified = {2016-08-28 20:26:45 +0000}, + Journal = {J. Mol. Spectrosc.}, + Pages = {120--126}, + Volume = {2}, + Year = 1958} + +@book{Jaf62, + Address = {New York}, + Author = {Jaff\'e, H. H. and Orchin, M.}, + Publisher = {Wiley}, + Title = {Theory and Applications of Ultraviolet Spectroscopy}, + Year = 1962} + +@article{Jaf68, + Author = {Jaff\'e, H. H. and Matrick, H.}, + Journal = {J. Org. Chem.}, + Pages = {4004--4010}, + Volume = {33}, + Year = 1968} + +@article{Jag99, + Author = {Jagielska, A. and Moszynski, R. and Piela, L.}, + Journal = JCP, + Pages = {947--954}, + Title = {Ab initio theoretical strudy of interactions in borazane molecule}, + Volume = {110}, + Year = 1999} + +@article{Jag07, + Author = {Jagoda-Cwiklik, B. and Wang, X. B. and Woo, H. K. and Yang, J? and Wang, G. J. and Zhou, M. F. and Jungwirth, P. and Wang, L. S.}, + Journal = JPCA, + Pages = {7719--7725}, + Title = {Microsolvation of the Dicyanamide Anion: [N(CN)(2)(-)](H2O)(n) (n=0-12)}, + Volume = {111}, + Year = 2007} + +@article{Jai07, + Author = {Jalili, S. and Akhavan, M.}, + Journal = ACR, + Pages = {947--957}, + Title = {Study of hydrogen-bonded clusters of 2-methoxyphenol-water}, + Volume = {118}, + Year = 2007} + +@article{Jam02a, + Author = {Jamorski-J\"odicke, C. and L\"uthi, H. P.}, + Journal = JACS, + Pages = {252--264}, + Volume = {125}, + Year = 2002} + +@article{Jam02b, + Author = {Jamorski-J\"odicke, C. and L\"uthi, H. P.}, + Journal = JCP, + Pages = {4146--4156}, + Volume = {117}, + Year = 2002} + +@article{Jam02c, + Author = {Jamorski-J\"odicke, C. and L\"uthi, H. P.}, + Journal = JCP, + Pages = {4157--4167}, + Volume = {117}, + Year = 2002} + +@article{Jam02d, + Author = {Jamorski-J\"odicke, C. and Foresman, J. B. and Thilgen, C. and L\"uthi, H. P.}, + Date-Modified = {2013-01-17 21:38:35 +0000}, + Journal = JCP, + Pages = {8761--8771}, + Title = {Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor-acceptor systems}, + Volume = {116}, + Year = 2002} + +@article{Jam04, + Author = {Jamorski-J\"odicke, C. and Casida, M. E.}, + Journal = JPCB, + Pages = {7132--7141}, + Volume = {108}, + Year = 2004} + +@article{Jan54, + Author = {Jander, J. and Haszeldine, R. N.}, + Date-Modified = {2017-05-02 20:48:48 +0000}, + Journal = {J. Chem. Soc.}, + Pages = {912---919}, + Title = {Reactions of Fluorocarbon Radicals. Part XIII. Alternative Syntheses, Properties, and Spectra of Trifluoro-Nitroso- and -Nitro-Methane}, + Year = 1954} + +@article{Jan60a, + Author = {Janssen, M. J.}, + Date-Modified = {2017-05-03 06:01:43 +0000}, + Journal = {Rec. Trav. Chim.}, + Number = {5}, + Pages = {454--463}, + Title = {Physical Properties of Organic Thiones. Part I. Electronic Absorption Spectra of Nitrogen-Containing Thione Compounds}, + Volume = {79}, + Year = 1960} + +@article{Jan60b, + Author = {Janssen, M. J.}, + Journal = {Rec. Trav. Chem.}, + Pages = {464--473}, + Volume = {79}, + Year = 1960} + +@article{Jan99, + Author = {Janin, J.}, + Journal = {Structure}, + Pages = {277--279}, + Title = {Wet and dry interfaces: the role of solvent in protein-protein and protein-DNA recognition.}, + Volume = {7}, + Year = 1999} + +@article{Jas01, + Author = {Jaska, C. A. and Temple, K. and Lough, A. J. and Manners, I.}, + Journal = {Chem. Commun.}, + Pages = {962--963}, + Year = 2001} + +@article{Jas03, + Author = {Jaska, C. A. and Temple, K. and Lough, A. J. and Manners, I.}, + Journal = JACS, + Pages = {9424--9434}, + Volume = {125}, + Year = 2003} + +@article{Jas04a, + Author = {Jaska, C. A. and Manners, I.}, + Journal = JACS, + Pages = {2698--2699}, + Volume = {126}, + Year = 2004} + +@article{Jas04b, + Author = {Jaska, C. A. and Manners, I.}, + Journal = JACS, + Pages = {1334--1335}, + Volume = {126}, + Year = 2004} + +@article{Jas04c, + Author = {Jaska, C. A. and Lough, A. J. and Manners, I.}, + Journal = {Inorg. Chem.}, + Pages = {1090--1099}, + Volume = {43}, + Year = 2004} + +@article{Jaw03, + Author = {Jaworska, M. and Kazibut, G. and Lodowski, P.}, + Journal = JPCA, + Pages = {1339--1347}, + Volume = {107}, + Year = 2003} + +@article{Jen96, + Author = {Jensen, J. H.}, + Journal = JCP, + Pages = {7795--7796}, + Volume = 104, + Year = 1996} + +@article{Jen98, + Author = {Jensen, J. H. and Gordon, M. S.}, + Journal = JCP, + Pages = {4772--4782}, + Volume = 108, + Year = 1998} + +@article{Jen09, + Author = {Jensen, L. and Govind, N.}, + Journal = JPCA, + Pages = {9761--9765}, + Title = {Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory}, + Volume = 113, + Year = 2009} + +@article{Jeo05, + Author = {Jeong, Y. C. and Yang, S. I. and Ahn, K. H. and Kim, E.}, + Date-Modified = {2012-12-13 16:24:50 +0000}, + Journal = {Chem. Commun.}, + Pages = {2503--2505}, + Year = 2005} + +@article{Jeo06, + Author = {Jeong, Y. C. and Park, D. G. and Kim, E. and Ahn, K. H. and Yang, S. I.}, + Date-Modified = {2012-12-13 16:24:54 +0000}, + Journal = {Chem. Commun.}, + Pages = {1881--1883}, + Year = 2006} + +@article{Jeo07, + Author = {Jeong, Y. C. and Han, J. P. and Kim, Y. and Kim, E. and Yang, S. I. and Ahn, K. H.}, + Journal = {Tetrahedron}, + Pages = {3173--3182}, + Year = 2007} + +@article{Jez90, + Author = {Jeziorska, M. and Stolarczyk, L. Z. and Padlus, J. and Monkhorst, H. J.}, + Journal = PRB, + Pages = {12473--12483}, + Volume = 41, + Year = 1990} + +@book{jpl06, + Address = {Propulsion Laboratory, Pasadena}, + Author = {S.P. Sander and R.R. Friedl and D.M. Golden and M.J. Kurylo and G.K. Moortgat and H. Keller-Rudek and P.H. Wine and A.R. Ravishankara and C.E. Kolb and M.J. Molina and B.J. Finlayson-Pitts and R.E. Huie and V.L. Orkin}, + Publisher = {JPL Publication}, + Title = {Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies. Evaluation Number 15}, + Url = {See also: http://www.atmosphere.mpg.de/enid/2295}, + Year = {2006}, + Bdsk-Url-1 = {See%20also:%20http://www.atmosphere.mpg.de/enid/2295}} + +@article{Jia09, + Author = {Jiang, W. and Tang, J. and Qi, Q. and Wu, W. and Sun, Y. and Fu, D.}, + Journal = DP, + Pages = {11--16}, + Title = {The synthesis, crystal structure and photophysical properties of three novel naphthalimide dyes}, + Volume = 80, + Year = 2009} + +@article{Jim08, + Author = {Jimenez-Hoyos, C. A. and Janesko, B. G. and Scuseria, G. E.}, + Journal = PCCP, + Pages = {6621--6629}, + Title = {Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities}, + Volume = 10, + Year = 2008} + +@article{Joh75, + Author = {Johnson, M. W. and Sandor, E. and Arzi, E.}, + Journal = {Acta Cryst. 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R.}, + Journal = JCP, + Pages = {658--669}, + Volume = 109, + Year = 1998} + +@misc{Z-cpc, + Note = {Carlo Adamo, personnal communication}} + +@misc{zz1, + Note = {These two alternations could be related to simple chemical descriptors, as demonstrated later in the paper.}} + +@misc{zz2, + Note = {These ordering are based on MP2/6-31G* results.}} + +@misc{zzz-boule-3, + Date-Modified = {2011-03-17 08:48:06 +0100}, + Note = {Of course, with this aprotic/apolar solvent, the enviornmental effects are rather limited. Gas-phase test calculations have been peformed for {\bfseries{II(oo)}} and {\bfseries{II(cc)}}. For the former, the CC distances in the gas-phase are 3.725 \AA\ instead of 3.731 \AA\ in $n$-hexane. For the TD spectra of {\bfseries{II(oo)}}, the two first important vertical transitions are 347 nm ($f$=0.08) and 302 nm ($f$=0.36) in the gas-phase but 346 nm ($f$=0.12) and 305 nm ($f$=0.54) in $n$-hexane. For the doubly-closed structure, gas-phase simulations yield 444 nm ($f$=0.26) and 360 nm ($f$=0.94) whereas PCM provides 449 nm ($f$=0.33) and 362 nm ($f$=1.23). In short, bulk solvent effects seem to principally impact on the oscillator strengths in the present case.}} + +@misc{zzz0, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). Test calculations reveal that the use of MK charges does not lead to different qualitative conclusions.}} + +@misc{pn0, + Note = {In this paper we adopt the usual sign convention for $\beta_{L}$, i.e. positive when orientated in the same direction as the dipole moment, negative otherwise.}} + +@misc{pn1, + Note = {Nevertheless, this agreement between \emph{ab initio} and semi-emperical results is probably originating from a fortuitous cancellation of different errors.}} + +@misc{pn2, + Note = {Mowever, other conformations (glide plane, coil, ...) could possibly be more stable than planar TC chains.}} + +@misc{zzz1, + Note = {The 6-31G values can be obtained as supplementary materials.}} + +@misc{zzz2, + Note = {For example, for the octamer of PC (hexamer of PSi), the MP2/6-311G(d)//HF/6-311G(d) $\beta_{L}$ is within 13\% (4\%) of the corresponding MP2/6-31G(d)//HF/6-31G(d) values.}} + +@misc{zzz3, + Note = {At this level 6-31G $\beta_{L}$ are roughly 30\% smaller than 6-31G(d) $\beta_{L}$}} + +@misc{ppb1-1, + Note = {This hydrogen removal leads to the formation three-dimensional cross-linked structure, not to conjugated systems.}} + +@misc{ppb1-2, + Note = {A geometry optimization of the PPB octamer carried out at the MP2/6-311G(d) level leads to a $\Delta r$ in very good agreement with the MP2/6-31G(d) $\Delta r$ : the difference is only 0.002 \AA. This tends to show that 6-31G(d) is a suitable basis set for studying PPB.}} + +@misc{ppb1-3, + Note = {Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). However we stick to Mulliken charges which present a fast convergence with chain length.}} + +@misc{ppb1-4, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{ppb1-5, + Note = {$\Delta r$ is computed as the difference between the length of the central PB bond and the length of the previous bond. For the PPB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-P(H_2)} - d_{B(H_2)-P(H_3)}$.}} + +@misc{ppb1-6, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level. For ESP charges : $\Delta q^{\mathrm{ESP}} =$ 1.44.}} + +@misc{ppb1-7, + Note = {For DHPPB, the ESP charges present a slightly oscillating pattern for long oligomers. This oscillating pattern is probably due to the small inaccuracies in the fitting procedure used to determine the ESP charges.}} + +@misc{ppb2-1, + Note = {The three structures have the following skeleton torsionnal angles (in degrees, from PH$_3$ end to BH$_3$ end), Structure 1 : 27.7, 174.4, -37.2, -172.2, 32.4 Structure 2 : -29.3, -176.1, 39.2, 178.0, 37.6 Structure 3 : 32.4, 176.6, 42.4, 178.0, 37.4. The relative energy per unit cell w.r.t. the trans-cisoid conformers are : -0.58 kcal/mol, -0.67 kcal/mol and -0.74 kcal/mol, resepctively.}} + +@misc{ppb2-2, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{ppb2-3, + Note = {The CCC and CGG- forms in Fig. 5 of Ref. \onlinecite{Sun97c}.}} + +@misc{ppb2-3b, + Note = {Different coils have been considered for the tetramer and the values reported are for the most stable structure found. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{ppb2-4, + Note = {For long chains ($N=14$ and beyond) HF/6-31G(d) calculations predict that TT and TC energies are within $\sim$ 0.1 kcal/mol per cell of each other whereas HEL is stabilized by $\sim$ 1 kcal/mol per cell.}} + +@misc{ppb2-5, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{ppb2-6, + Note = {At HF/6-31G(d) level the variations of bond lengths between $N$=8 and $N$=20 are of the order of 0.001 $\sim$ 0.004 \AA\ for TT and TC chains.}} + +@misc{ppb2-7, + Note = {Disregarding the imaginary frequency problem, one could state that the spectra of TC oligomers are quite similar to those of HEL chains.}} + +@misc{ppb3-0, + Note = {In the dimer, there is only one chiral center. Nevertheless, using the appropriate starting geometries, one can mimic the iso- and syndio- tactic configurations.}} + +@misc{ppb3-1, + Note = {These values are based on MP2/6-311G* calculations.}} + +@misc{ppb3-2, + Note = {These minima are refered to as HTT in the following for helical-trans-transoid.}} + +@misc{ppb3-3, + Note = {The distances in between the Ph groups are close to 3.5 \AA\ and the rings are almost perfectly parallel (deviation is only $\sim$ 10 degrees) which is the frame of a typical $\pi$-$\pi$ interaction.}} + +@misc{ppb3-4, + Note = {However, as we consider dimers, this might be a chain-end effect.}} + +@misc{ppb3-5, + Note = {A striking exception is HTT(A) \emph{versus} HTT(B) of Me-PPB.}} + +@misc{ppb3-6, + Note = {Based on MP2/6-31+G*//MP2/6-31G* calculations.}} + +@misc{ppb3-7, + Note = {As shown in Table III, no iBu-PPB chains with the HEL(A+) or HEL(B-) conformation could be obtained. Numerous procedures have been tested in order to optimize these compounds. However, in every case, the molecules \emph{go back} to HEL(A-) or HEL(B+). Subsequently, no minimum in the potential energy surface corresponding to HEL(A+) and HEL(B-) could be identified.}} + +@misc{eric-1, + Note = {These optimizations have been carried out with \emph{tight} thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{eric-2, + Note = {If one removes the dimensions of the basis sets related to these small eigenvalues, the obtained results (although to be taken cautiously) are very similar to the one obtained with the 6-311G(d,p) basis set.}} + +@misc{csi-0, + Note = {For example, polyacetylene (PA), one of the most delocalizable segment, is perfectly symmetric.}} + +@misc{csi-0b, + Note = {For CT and TC : $\Delta\beta_{L}\left(N\right) = \frac{1}{2}\left[\beta_{L}\left(N\right) - \beta_{L}\left(N-2\right)\right]$}} + +@misc{csi-1, + Note = {These optimizations have been carried out with tight thresholds, meaning that the residual forces at the end of the optimization are lower than 1 $\times$ 10$^{-5}$ a.u.}} + +@misc{csi-2, + Note = {One can divide the EC correlation effects on the NLO properties into two components. On the one hand, we have the \emph{direct} EC impact, i.e. the impact of EC on the property calculations. On the other hand, we have the \emph{indirect} EC impact, originating in the modifcation of the optimal geometry.}} + +@misc{csi-3, + Note = {The usual convention for describing the computation method is used : method for evaluating $\beta$//scheme for optimizing the geometry.}} + +@misc{csi-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pmi-0, + Note = {For the octamer ($N$=8), at the MP2/6-31G(d) level, $\alpha_{\mathrm{N-C=N}}$ = 119.5 degrees whereas $\alpha_{\mathrm{C=N-N}}$ = 114.6 degrees in the bent form. For the \emph{linearized} octamer, all angles are equal (117.2 degrees at the MP2/6-31G(d) level).}} + +@misc{pmi-1, + Note = {The former was primarily used for HF and MP2, whereas we used the latter for every DFT calculations in order to take advantage of the new EDIIS algorithm.}} + +@misc{pmi-2, + Note = {Note that this value is unchanged when using the refined $\tau$-shaped VSXC functional.}} + +@misc{pmi-3, + Note = {At the MP level, the frozen-core approximation has been used throughout the paper except when noted.}} + +@misc{pmi-4, + Note = {It seems that the differences between MP2 and DFT $\Delta r$ are not coming from a calculation artefact. Indeed, (i) for $N$=8, a MP2(full)/6-31G(d) calculation provides a $\Delta r$ of 0.100 \AA, the same as the frozen-core calculation (ii) removing the \emph{linearized} constraint, i.e. optimizing bent TT PMI leads to [$N$=8, 6-31G(d)] 0.121 \AA, 0.101 \AA, 0.086 \AA\ and 0.085 \AA\ for HF, MP2, B3LYP and PBE0 $\Delta r$, respectively (iii) starting a B3LYP optimization on the optimal MP2 geometry, leads to the B3LYP value given in the Tables. Therefore, DFT geometries are probably not local minima.}} + +@misc{bn1-00, + Note = {In this work, note that the extremities of the oligomers are NH$_3$/BH$_3$.}} + +@misc{bn1-0, + Note = {In Ref. 1, the actually synthesized polymer is poly(methylaminoborane).}} + +@misc{bn1-1, + Note = {Test geometry optimizations starting with a lower symmetry go back towards D$_{2h}$}} + +@misc{bn1-2, + Note = {MP2/6-311G(2d) value. PBE0/6-31G(2d): 21.1 degrees.}} + +@misc{bn1-3, + Note = {Starting from the three modes with an imaginary frequency, two structures have been obtained. The skeleton dihedral angles (in degrees, from NH$_3$ end to BH$_3$ end) found for structure 1 (2) are 28.2, 173.3, 37.2, 161.1, -28.6 (29.7, 166.7, 54.6, -124.0, 38.8) at the PBE0/6-31G(2d) level. The relative PBE0/6-31G(2d) energy per unit cell w.r.t. the trans-cisoid conformer are : -0.43 kcal/mol and -1.04 kcal/mol, resepctively.}} + +@misc{bn1-3b, + Note = {This phenomena seems typical of the PBE0 results. The MP2/6-311G(2d) helix do not display terminal coils.}} + +@misc{bn1-4, + Note = {These six possible sequences are : (1) 30 190 30 190 30 (2) 30 190 30 170 30 (3) 30 170 30 170 30 (4) 30 190 -30 190 30 (5) 30 190 -30 170 30 (6) 30 170 -30 170 30 degrees.}} + +@misc{bn1-5, + Note = {Different coils have been considered for the tetramer and the values reported in the following are for the most stable structure. However, due to the large number of possibilities, we cannot fully guarantee that another coiled structure would not have been slightly more stable.}} + +@misc{bn1-6, + Note = {For HEL chains, the BLA reverses sign between $N$=10 and $N$=12. Although the BLA is very close to zero in $N$=8 to 12, it is difficult to assess quantitatively the polymeric BLA. However, as the bond lengths are almost constant between $N$=12 and $N$=16, one can predict a qualitatively small bond length alternation for extended oligomers.}} + +@misc{bn1-7a, + Note = {TT chains are bent due to the different steric and electronic properties of B-H and N-H bonds. This deviation from linearity of the backbone may explain the rough evolution of $\Delta\mu$.}} + +@misc{bn1-7b, + Note = {This 4 Debyes value is a rough estimation as no clear converging pattern is observed for the $\Delta\mu(N)$ of long TT chains.}} + +@misc{bn1-8, + Note = {Using the PBE0/6-31G(2d) level and a 0.97 scaling factor.}} + +@misc{bn1-9, + Note = {Experimental value from Smith \emph{et al.}, \emph{J. Mol. Spectrosc.} \textbf{1973}, \emph{45}, 327-373. Theoretical MP2/aug-cc-VDZ value found in Jagielska \emph{et al.} \emph{J. Chem. Phys.} \textbf{1999}, \emph{110}, 947-954: 1333 cm$^{-1}$. Our scaled PBE0/6-31G(2d) value of 1324 cm$^{-1}$ being in good agreement with both of them. For a complete discussion of the vibrational frequencies in gas-phase and solid-state borazane, see: Dillen \emph{et al.} \emph{J.Phys. Chem. A} \textbf{2003}, \emph{107}, 2570-2577}} + +@misc{pmi-pcm-1, + Note = {Results obtained with the gas phase geometry.}} + +@misc{pmi-pcm-2, + Note = {This chain-end $\Delta q$ is obtained by taking the difference in partial atomic charge between the last carbon atom and the first nitrogen atom of Fig. 1.}} + +@misc{pabpib-1, + Note = {Perp\`ete, E. A.; personal communication.}} + +@misc{pabpib-2, + Note = {$\Delta r$ is computed as the difference between the length of the central BN bond and the length of the previous bond. For the PAB dimer ($N$=2), $\Delta r$ = $d_{B(H_2)-N(H_2)} - d_{B(H_2)-N(H_3)}$.}} + +@misc{pabpib-3, + Note = {Calculations carried out at the MP2/6-31G(d)//HF/6-31G(d) level.}} + +@misc{pabpib-4, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.}} + +@misc{pb1d-1, + Note = {The HF/6-311G(2d) $\Delta r$ of the decamer is 0.151 \AA.}} + +@misc{pb1d-2, + Note = {The B3LYP/6-311G(2d) and PBE0/6-311G(2d) $\Delta r$ of the decamer are 0.065 \AA\ and 0.068 \AA, respectively.}} + +@misc{bla1-1, + Note = {For $N$=2, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-31G(d) and cc-pVQZ is 42$\times$10$^{-4}$ \AA.}} + +@misc{bla1-2, + Note = {For $N$=4, $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ between 6-311G(d)/6-311G(2d) and 6-311G(3df) are 52/39$\times$10$^{-4}$ \AA. The corresponding $\Delta^{\mathrm{max}}({\mathrm{BLA}})$ are 62/109$\times$10$^{-4}$ \AA.}} + +@misc{bla1-3, + Note = {For $N$=4, the $\Delta^{\mathrm{mad}}({\mathrm{BLA}})$ is obtained with 4 rather than 5 compounds because most calculations including diffuse functions fail to converge for the tetramer of PB-1D.}} + +@misc{bla1-4, + Note = {In this figure, the different conformers have not been shown for all series of compounds.}} + +@misc{bla1-5, + Note = {The BN-3D(HEL) oligomers present a 4-cell rather than a 2-cell pattern, which explains the apparently non-smooth evolution.}} + +@misc{bla1-6, + Note = {The CT form looks like an exception for SiSi-2D.}} + +@misc{copo-0, + Note = {For short chains, using optimised, i.e. bent, TT chains leads to small differences for the NLO properties. For instance, for $N$=2 of {\bfseries{I}} (see Table III), the polarisability is only modified by 1 a.u.}} + +@misc{copo-1, + Note = {From MP2/6-31G(d)//HF/6-31G(d) calculations performed on the long PP chains.}} + +@misc{copo-2, + Note = {From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the long PN chains.}} + +@misc{copo-3, + Note = {To check this possibility, we have performed MP2/6-31G(d)//HF/6-31G(d) calculations up to $N$=10, but no indication of a maximum could be found. Actually it seems that $\Delta\beta_L(N)$ is converging to a non-zero constant close to 1600 a.u.: 1469 a.u. ($N=7$), 1520 a.u. ($N=8$), 1551 a.u. ($N=9$) and 1571 a.u. ($N=10$).}} + +@misc{anthra2-1, + Note = {These values have been obtained by using making a parallel between 1 (2) substitution in AQ and 5 (6) substitution in APAQ. For instance the +14 nm shift corresponds to 639 ({\bfseries{IIa}}) - 625 ({\bfseries{Ia}}) nm = 14 nm}} + +@misc{pmiconf-1, + Note = {The $\beta_L/N$ values are still increasing for $N=20$, but $\beta_L/N$ seems close to the maximum. Indeed, for $N$=18, we have 865 a.u.}} + +@misc{pmiconf-2, + Note = {Indeed, for CT, the \emph{direct} ratio is -1.20, -1.29 and -1.37 for $N$=16, 18 and 20, respectively. For TT, the corresponding values are: 28.35, 17.50, 13.69.}} + +@misc{psn-1, + Note = {The sign reversal is also between $n$=8 and $n$=10 at the HF//B3LYP level)}} + +@misc{psn-2, + Note = {Often, when the ground-state presents a significant charge separation, the excited state as a smaller dipole moment. Qualitatively, one can state that the excited state can not separate even more the charges.}} + +@misc{copo2-1, + Note = {See the Gaussian 03 manual for complete details.}} + +@misc{copo2-2, + Note = {Trans-ciso{\"{\i}}d PAB and PPB clearly present a non-zero $\Delta r$. For PIB, no definitive answer regarding the non-zero character of the $\Delta r$ in the infinite chain appears yet.}} + +@misc{hex, + Note = {Heptane, for which the standard parameters have been defined in Gaussian03, has been used instead of hexane for these calculations.}} + +@misc{tce, + Note = {1,1',2,2'-Tetrachloroethane, as 1,2-dichloroethane except for: EPS=8.20, RSOLV=2.90, VMOL=105.2 which have been set following available physico-chemical data.}} + +@misc{ea, + Note = {Ethyl acetate, as diethylether except for: EPS=6.02, EPSINF=1.89 which have been set following available physico-chemical data.}} + +@misc{dee, + Note = {For diethyl-ether, we have used: EPSINF=1.828.}} + +@misc{dmf, + Note = {Dimethylformamide, as DMSO except for: EPS=36.70, RSOLV=2.44, VMOL=69.6 which have been set following available physico-chemical data.}} + +@misc{xyl, + Note = {Xylene, as toluene except for: EPS=2.27, RSOLV=3.01, VMOL=123.7 which have been set following available physico-chemical data. Note that in the oldest experiments, the relative position of the methyl groups (i.e. ortho, meta or para) are not given. The above parameters correspond to $p$-xylene which is used in the most recent experiments.}} + +@misc{dapcm-1, + Note = {For the longitudinal component of the first hyperpolarizability tensor, the OR and EOPE magnitudes are equal, i.e. $\beta_{L}\left( 0; \omega, -\omega \right) = \beta_{L}\left( -\omega; \omega, 0 \right)$.}} + +@misc{dapcm-2, + Note = {Please note that, the formula used by CMT to compute $\Delta r$ is slightly different from our formula, this however, does not affect the chemical conclusions drawn.}} + +@misc{thio-1, + Note = {Fabian, compares his theoretical peak with CHCl$_3$ measurements in his paper.}} + +@misc{thio-2, + Note = {If this 540 nm is confirmed, this would be the largest solvatochromic (+14 nm) shift between benzene-like solvent and CHCl$_3$/TCE.}} + +@misc{thio-3, + Note = {For non-symmetrical thioindigo, the average C=O bond length is reported.}} + +@misc{ind-1, + Note = {For non-symmetrically substituted indigo, the average C=O and N-H bond lengths are used.}} + +@misc{tsa-1, + Note = {For these comparisons, we have considered anthraquinones substituted only by the groups of the given family, i.e. mixed substitution (as in anthraquinone 60) have not been considered.}} + +@misc{za-1, + Note = {Gas-phase calculations.}} + +@misc{ntna, + Note = {To obtain these average errors, we use the same experimental values as these given by Nakamura and coworkers in their contributions.}} + +@misc{nq2-1, + Note = {In this 73 NQ dyes subset, we have consider all dyes that contain at least one hydorxy or one methoxy group but we have excluded compounds with amino, nitro or cyano groups.}} + +@misc{nq2-2, + Note = {In this 30 NQ dyes subset, we have consider all dyes that contain at least one amino group but we have excluded compounds with hydorxy, methoxy, nitro or cyano groups.}} + +@misc{opt, + Note = {Note that vibrational analysis has been performed for each molecule in a single solvent, but not in all solvents in order to gain \emph{cpu}-time}} + +@misc{valerie, + Note = {Dr. V. Wathelet, personal communication}} + +@misc{cath-1, + Note = {We obtained: {\bfseries A1}{\textit 1}\textsuperscript{a}: 7.18 kcal/mol; {\bfseries A1}{\textit 1}\textsuperscript{b}: 6.34 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{a}: 5.73 kcal/mol; {\bfseries A2}{\textit 2}\textsuperscript{b}: 3.73 kcal/mol; {\bfseries A3}{\textit 3}\textsuperscript{a}: 3.25 kcal/mol; and {\bfseries A3}{\textit 3}\textsuperscript{b}: 3.37 kcal/mol, with the experimental conditions.}} + +@misc{cath-2, + Note = {Apparently such non-cyclic cases were not tested.}} + +@misc{cath-3, + Note = {It seems that no {\bfseries A321}-like structure was found for ValH$^+$. Even unravelled, such complex would show a (relative) Gibbs free energy larger in ValH$^+$ than in GlyH$^+$, because of a water molecule complexed on the carboxylic OH.}} + +@misc{cath-4, + Note = {For both G1 and G2, we have used the 6 nonionized and 5 zwitterionic geometries given by Aikens and Gordon. The extra proton was added on the amine (nonionized) or carboxylic (zwitterionic) group. No other parameter was modified prior to the force minimization process.}} + +@misc{cath-5, + Note = {CP-MP2/6-311++G(d,p) gave the following changes (Aikens and Gordon notation for starting points, our notation for final structures): 1N1-a $\rightarrow$ {\bfseries A1}; 1N6-a $\rightarrow$ {\bfseries A1}; 1N2-a $\rightarrow$ {\bfseries B1}; 1N6-b $\rightarrow$ {\bfseries A1}; 1N8-a $\rightarrow$ {\bfseries B1}; 1N8-b $\rightarrow$ {\bfseries B1}; 1Z-a $\rightarrow$ {\bfseries A2}; 1Z-b $\rightarrow$ {\bfseries B2}; 1Z-c $\rightarrow$ {\bfseries B2}; 1Z-d $\rightarrow$ {\bfseries B2}; 1Z-e $\rightarrow$ {\bfseries C2}; 2N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N1-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-a $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N6-b $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}; 2N2-b $\rightarrow$ {\bfseries B1}{\textit 1}\textsuperscript{a}; 2Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}; 2Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-c $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{b}; 2Z-d $\rightarrow$ {\bfseries A22}; and 2Z-e $\rightarrow$ {\bfseries A22}.}} + +@misc{cath-6, + Note = {Default parameters have been used, but for radii=UAKS and noaddsph, for the cavity building.}} + +@misc{cath-7, + Note = {Charges have been computed at MP2 level within the Merz-Kollman approach.}} + +@misc{cath-8, + Note = {CP-MP2/6-311++G(d,p) led the following changes: 3N1-ar $\rightarrow$ {\bfseries A321} and 3Z-f $\rightarrow$ {\bfseries A22}{\textit 2}\textsuperscript{a}.}} + +@misc{cath-9, + Note = {The new CP-MP2/6-311++G(d,p) minima are: 3N1-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-a $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{a}; 3N6-c $\rightarrow$ {\bfseries A1}{\textit 1}\textsuperscript{b}{\textit 1}\textsuperscript{bb}; 3N3-h $\rightarrow$ {\bfseries C21}{\textit 2}\textsuperscript{a}; 3Z-a $\rightarrow$ {\bfseries A2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}; and 3Z-b $\rightarrow$ {\bfseries B2}{\textit 2}\textsuperscript{a}{\textit 2}\textsuperscript{b}. These new minima and relative energies are displayed in Supplementary Material}} + +@misc{z-die04, + Note = {In this reference, they selected 30 states for neutral closed-shell molecules and 13 states for open-shell molecules.}} + +@misc{z2-die04, + Note = {For the full set, including open-shell structures, the vertical transition energies are larger than their 0-0 counterpart by an average 0.22 eV for BLYP, 0.25 eV for B3LYP and 0.32 eV for BHHLYP.}} + +@misc{z3-die04, + Note = {For VSXC, the same as for BLYP: 0.22 eV; for PBE0 and LC-$\omega$PBE(20) that behave similarly: 0.30 eV; for LC-TPSS: 0.36 eV; and for CAM-B3LYP: 0.32 eV. These latter values have been estimated from the amount of exact exchange at intermediate interelectronic distance. For BLYP, B3LYP and BHHLYP, we stick to Dierksen and Grimme differences.}} + +@misc{z1-thiel, + Note = {Note that both values have been computed for the same set of states, that is excited-states for which a theoretical best estimate has been provided. This set is used in the following.}} + +@misc{z2-thiel, + Note = {Note that we have selected the non-relativistic values of the most recent paper as reference. The difference w.r.t. to the relativistic estimates of the former contribution is completely negligible.}} + +@misc{z3-thiel, + Note = {The MAE computed between the "best estimates" and the CAS-PT2/TZVP value is limited to 0.09 eV, but it is difficult to judge if this error should mainly be ascribed to the diffuse-less basis set or to the inherent limitations of CAS-PT2.}} + +@misc{z1-m06, + Note = {These errors have been obtained by selecting the same set of molecules in Ref. \citenum{Jac09c}.}} + +@misc{z2-m06, + Note = {Five dyes are better described by M06L, one by M06-2X, none by M06HF.}} + +@misc{z3-m06, + Note = {E.g. all 10 states of naphthalene, all 7 states of $s$-tetrazine, all 6 states of $p$-benzoquinone\ldots (see \ref{Table-vt-1}).}} + +@misc{z4-m06, + Note = {Note that the PBE0 and M06 TD-DFT calculations have been performed with different Gaussian versions (see methodological section), and use therefore different (default) PCM parameters. This may affect the computed wavelengths.}} + +@misc{theo-dft-1, + Note = {As could be expected, one notes the presence of a spurious excited-state at larger wavelengths, but one can pinpoint it easily due to its negligible oscillator strength.}} + +@misc{theo-dft-2, + Note = {Note that the structural parameters are correctly foreseen by PBE0. Indeed, theory predicts a dihedral angle of 68.0 degrees between the two moieties, in agreement with the XRD value of 70.8 degrees \cite{Jia09}.}} + +@misc{theo-dft-3, + Note = {The choice of a fixed oscillator strength threshold common to all compounds was impossible. Especially, for the \emph{cis} compound with PBE0, the excited-state selection is not straightforward. In fact, it turned out that pinpointing the transitions corresponding to experiment is easier with CAM-B3LYP that provides "cleaner" spectra.}} + +@misc{zzz-azo-0, + Note = {The solvent acronyms used in this contribution are: ACN (acetonitrile), Alk (alkane, heptane parameters used), Benz (Benzene), CH (cyclohexane), Chl (chloroform), EtOH (ethanol), MeOH (ethanol) and Wat (water).}} + +@misc{zzz-azo-1, + Note = {For instance, for 2,4-OH-AB, BLYP yields a diazo bond length of 1.301 \AA.}} + +@misc{zzz-azo-2, + Note = {For 2,4-OH-AB, the B3LYP estimate of the N=N bond length is 1.275 \AA, whereas PBE0's is 1.267 \AA.}} + +@misc{zzz-azo-3, + Note = {A consistent substituted/unsubstituted solvent selection has been performed in each case.}} + +@misc{zzz-azo-4, + Note = {For the 4-NEt$_2$ series, the experimental wavelength ordering is 2',4',6'-CN $>$ 2',4'-CN $>$ 2',6'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 3',5'-CN. CAM-B3LYP gives: 2',4',6'-CN $>$ 2',4'-CN $>$ 3',4'-CN $>$ 2',5'-CN $>$ 2',6'-CN $>$ 3',5'-CN, the position of 2',6'-CN being the only error.}} + +@misc{zzz-azo-5, + Note = {Due to the large acid concentration necessary to induce protonation of one of the nitrogen atoms of the diazo bridge, comparison in strictly equivalent medium is difficult. Nevertheless, it is obvious that the acidochromic shift is extremely large.}} + +@misc{zzz-azo-6, + Note = {This conclusion holds in gas-phase. Indeed, PBE0 (CAM-B3LYP) predicts \emph{cis}$\rightarrow$\emph{trans} shift of -1 nm (+12 nm) and -45 nm (-43 nm) for the $n \rightarrow \pi^\star$ and $\pi \rightarrow \pi^\star$ bands, respectively.}} + +@misc{n18-1, + Note = {Note that these relative energies correspond to the optimization of the second excited-state for the imidol tautomer, which is the first of $\pi \rightarrow \pi^\star$ character. Indeed, the first excited-state is forbidden by symmetry for this tautomer and subsequently presents a null oscillator strength.}} + +@misc{n18-2, + Note = {R$_4$=NH$_2$, R$_9$=$n$Bu that yields the largest deviation in gas-phase and the second-largest with the linear PCM model.}} + +@misc{n18-3, + Note = {With respect to linear-response PCM(EtOH): -5 nm/+0.04 eV (unsubstituted) and -3 nm/+0.02 eV (R$_4$=NH$_2$, R$_9$=$n$Bu).}} + +@unpublished{star-1, + Note = {For the 347 nm ($f$=0.59) transition, the six largest contributions involve the LUMO and LUMO+1. The second absorption at 347 nm ($f$=0.94) shows nine orbitals components, seven of which (and the two largest) include the LUMO and HOMO. Only the third most important component incorporates the LUMO+2, that presents the ``photochromic shape''. In the 340 nm ($f=$0.55), TD-DFT reports five important orbital transitions, the largest and second largest corresponding to an electron promotion to the LUMO+1 and LUMO, respectively. Again, only the third incorporates the LUMO+2. In the last peak, at 336 nm ($f$=0.30), the LUMO and LUMO+1 are the virtual orbitals taking part in the five largest components.}} + +@misc{star-fer, + Note = {Submitting this publication, we became aware that A. Staykov and coworkers are also using theoretical tools to investigate these molecular wires.}} + +@misc{star-fer-2, + Note = {W.R. Browne, private communication.}} + +@misc{star4-1, + Note = {W.R. Browne, private communication.}} + +@misc{star4-2, + Note = {N. Branda, private communication.}} + +@misc{triplet-1, + Note = {For the latter basis sets, the two largest molecules (octatetraene and naphthalene) were beyond computational reach.}} + +@misc{zzz-wb97-1, + Note = {For the records, the reader should be aware that the details of the PCM parameters (UAKS/UA0 radii, presence/absence of smoothing spheres...) might vary from one family of dye to the other.}} + +@misc{bench-dft-1, + Date-Modified = {2018-03-24 09:30:42 +0000}, + Note = {These XCF are: SOGGA11, HCTH407, TPSSh, O3LYP, B3PW91, mPW3PBE, X3LYP, B97-1, B98, APF, APFD, mPW1LYP, M05. Several others are also very close to this limit.}} + +@unpublished{zzz-forma-1, + Date-Modified = {2016-06-06 06:40:40 +0000}, + Note = {For {\bfseries 4}, the excited-state TD-DFT calculation leads a $C_2$ minimum with a small deformation with respect to $C_{2v}$. The imaginary frequency of the latter form is $i$14.7 cm$^{-1}$ only.}} + +@unpublished{zzz-hyb-2, + Note = {These three letters corresponding to the orientations of the successive bonds (T=\emph{trans}, C=\emph{cis}) from the thiophene to the naphtopyran groups in the merocyanine moiety. In Figure \ref{Fig-1}, for {\bfseries{OD-ON}} and {\bfseries{CD-ON}}, the double bond close to the DA is \emph{trans}, the central bond which is partially double is s-\emph{trans} and the double bond close to the naphtalenone cycle is \emph{cis}, so that it correspond to the TTC structure. We refer the reader to Ref. \citenum{Per09c} and references therein) for further discussion of this nomenclature.}} + +@unpublished{zzz-hyb-3, + Note = {After convolution at the PBE0 level, these two transitions (346 nm and 326 nm) form a single band at 336 nm (see Table \ref{Table-TD}).}} + +@unpublished{zzz-hyb-4, + Note = {There are 3 asymmetric carbon atoms: {\bfseries{CD}} has either SS or RR structure while the $sp^3$ carbon of the naphthopyran moiety is either R or S. This leads to two couples of enantiomers (RR-R/SS-S) and (RR-S/SS-R) than could be experimentally identified. Nevertheless. Nevertheless, we have only considered one diastereoisomer as both present almost the same NMR signatures (see experimental values in Table \ref{Table-NMR}).}} + +@unpublished{zzz-hyb-5, + Note = {Several aspects: 1) absolute differences with respect to experiment exceeding 1 ppm for proton d and large (0.96 ppm) for proton c; 2) comparisons with the TTC conformer of the same compound ({\bfseries{CD-ON}}) yield changes of -0.30 ppm (c) and +0.62 ppm (d), whereas theory yields +0.41/+0.08 ppm (c) and +1.17/+1.18 ppm for {\bfseries{D}} with respect to conformer {\bfseries{A}}/{\bfseries{C}}; 3) changes with respect to the similar CTC {\bfseries{OD-ON}} structure amount to -0.19 ppm (c) and -0.03 ppm (d) experimentally, whereas, with respect to the similar {\bfseries{OD-ON}}({\bfseries{E}}), the {\bfseries{CD-ON}}({\bfseries{D}}) structure is predicted to give +0.38 ppm and +0.41 ppm changes, for proton c and d, respectively.}} + +@unpublished{zzz-trimer-1, + Note = {When the electron density on one of the two reactive carbon atoms is trifling, we have used smaller contour threshold to check the bonding/anti-bonding character.}} + +@unpublished{vh-1, + Note = {We have performed equilibrium vertical calculations and compared the results to the non-equilibrium one (see \ref{Table-all}). The CAM-B3LYP (PBE0) shifts for S$_1$ and $S_3$ amount to +0.13 (+0.11) and +0.04 (+0.03) eV, respectively. The effect is completely negligible for the S$_2$ state. These variations have been applied to the equilibrium 0-0 values to correct them.}} + +@unpublished{vh-2, + Note = {We are well aware that the discontinuity computed at the GS ($S_0$) for a dihedral angle of $\pm$ 90$^o$ is related to the multi-determinantal character of the TS corresponding to the breaking of a double bon which cannot be reproduced by mono-determinantal DFT based approaches.}} + +@unpublished{zzz-pnq-1, + Note = {The MAD of PBE0 is 18 nm/0.10 eV for the four states of Table \ref{Table-1}, and this value can be compared to 23 nm/0.18 eV and 28nm/0.22 eV differences for CAM-B3LYP and $\omega$B97XD, respectively.}} + +@unpublished{zzz-pnq-2, + Note = {Using toluene as solvent for both the reference molecule and its nitro derivatives, so to be consistent with Ref. \citenum{Ger79}.}} + +@unpublished{zzz-pnq-3, + Note = {However, PBE0 also predicts a weaker absorption band ($f \simeq 0.09$) at 574 nm for {\bfseries{III-oa}}, and this band, not appearing in the experimental spectrum is probably a spurious-like state. The molecular orbital analysis is therefore performed with CAM-B3LYP that is more robust, even though it does not systematically allows minimal deviations with respect to experimental references.}} + +@misc{z-m-1, + Note = {The use of CP has of course no sense for unhydrated molecules defined by one fragment only.}} + +@misc{z-m-2, + Note = {A comparison between potential energy curves for the mono-hydrated case (MP2 and CP-MP2 levels) can be found in Supporting Information (SI).}} + +@misc{z-m-3, + Note = {.}} + +@misc{z-m-4, + Note = {Please also note that there are two symmetry-equivalent {\bfseries 2} sites, e.g. the degeneracy number of {\bfseries{A2}} is 2.}} + +@misc{z-m-5, + Note = {Note that we have not computed the $H$, $S$ and $G$ at larger temperature (this yields relatively small variations but for $n$=1, see Ref. \citenum{Mic08}) nor scaled the vibrational contribution. This choice has a significant impact but allows to compare DFT and MP2 values on a perfectly equal footing.}}

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